!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-memory-leak !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model has no memory leaks. This is tested using the Valgrind memory debugging tool (http://valgrind.org) by performing a series of energy and force calculations on a randomly distorted face-centered cubic (FCC) cube base structure for both non-periodic and periodic boundary conditions. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Supported species : Ac Ag Al Am Ar As At Au B Ba Be Bh Bi Bk Br C Ca Cd Ce Cf Cl Cm Cn Co Cr Cs Cu Db Ds Dy Er Es Eu F Fe Fl Fm Fr Ga Gd Ge H He Hf Hg Ho Hs I In Ir K Kr La Li Lr Lu Lv Mc Md Mg Mn Mo Mt N Na Nb Nd Ne Nh Ni No Np O Og Os P Pa Pb Pd Pm Po Pr Pt Pu Ra Rb Re Rf Rg Rh Rn Ru S Sb Sc Se Sg Si Sm Sn Sr Ta Tb Tc Te Th Ti Tl Tm Ts U V W Xe Y Yb Zn Zr user01 user02 user03 user04 user05 user06 user07 user08 user09 user10 user11 user12 user13 user14 user15 user16 user17 user18 user19 user20 random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ac (Configuration in file "config-F-Ac.xyz") ----------------------------------------------------------------------------------------------------- Energy = 5986198.650672325 Forces: 1 -6.14585287e+05 -1.76989225e+06 -2.38466901e+06 2 -4.68469557e+03 3.18720321e+05 -3.05911670e+05 3 1.06650576e+06 -9.47998140e+05 3.58892027e+05 4 -5.72702737e+05 2.54842434e+06 1.84814930e+06 5 1.21027110e+04 -3.57403067e+05 -2.31450674e+05 6 9.72017391e+04 6.03727555e+04 -1.77494552e+05 7 -2.66606617e+05 -2.33416884e+06 -2.39885039e+06 8 -8.07042961e+05 -8.39231251e+05 1.85034787e+05 9 -2.69119061e+04 -1.14769692e+05 -1.56605814e+05 10 -5.04309019e+05 2.46882082e+05 -6.24567791e+05 11 -7.19962034e+05 -7.73857053e+05 -1.95549984e+04 12 -2.00781505e+05 5.61153756e+05 -2.68984273e+05 13 -1.23902930e+06 -5.63951625e+05 -2.43813714e+06 14 3.33305399e+05 3.56718459e+05 -1.42848758e+05 15 2.31405943e+06 4.40177456e+05 1.43348910e+06 16 7.18504385e+05 1.55671405e+06 1.00514466e+06 17 -4.64704166e+05 -2.04339216e+05 2.20105882e+05 18 -1.65426473e+03 8.33241380e+06 -7.86613154e+06 19 2.64014665e+05 -8.32993501e+06 7.90871623e+06 20 -2.00900608e+05 1.15707241e+05 1.40647194e+05 21 -6.62810572e+05 -4.35088510e+05 -3.77879892e+04 22 1.24604409e+06 2.39591047e+06 1.85077611e+06 23 1.05150516e+06 -5.37077729e+05 7.68412667e+05 24 -7.06358852e+05 5.30577537e+05 2.60395037e+05 25 -3.42000695e+05 -5.70290510e+05 5.07649458e+05 26 2.34499569e+04 6.02157611e+05 -3.87539830e+05 27 2.15340030e+06 -2.78779616e+06 5.02598158e+05 28 -2.73751393e+06 2.34453568e+06 6.34647145e+03 29 -1.08307995e+06 -1.07674940e+06 -1.50913870e+06 30 5.26916230e+05 6.44270619e+05 -1.92218427e+05 31 1.26167945e+06 -4.80216624e+05 1.00215088e+06 32 8.69498286e+04 1.06802891e+06 1.14338359e+06 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ac (Configuration in file "config-T-Ac.xyz") ----------------------------------------------------------------------------------------------------- Energy = 5986198.650672325 Forces: 1 -6.14585287e+05 -1.76989225e+06 -2.38466901e+06 2 -4.68469557e+03 3.18720321e+05 -3.05911670e+05 3 1.06650576e+06 -9.47998140e+05 3.58892027e+05 4 -5.72702737e+05 2.54842434e+06 1.84814930e+06 5 1.21027110e+04 -3.57403067e+05 -2.31450674e+05 6 9.72017391e+04 6.03727555e+04 -1.77494552e+05 7 -2.66606617e+05 -2.33416884e+06 -2.39885039e+06 8 -8.07042961e+05 -8.39231251e+05 1.85034787e+05 9 -2.69119061e+04 -1.14769692e+05 -1.56605814e+05 10 -5.04309019e+05 2.46882082e+05 -6.24567791e+05 11 -7.19962034e+05 -7.73857053e+05 -1.95549984e+04 12 -2.00781505e+05 5.61153756e+05 -2.68984273e+05 13 -1.23902930e+06 -5.63951625e+05 -2.43813714e+06 14 3.33305399e+05 3.56718459e+05 -1.42848758e+05 15 2.31405943e+06 4.40177456e+05 1.43348910e+06 16 7.18504385e+05 1.55671405e+06 1.00514466e+06 17 -4.64704166e+05 -2.04339216e+05 2.20105882e+05 18 -1.65426473e+03 8.33241380e+06 -7.86613154e+06 19 2.64014665e+05 -8.32993501e+06 7.90871623e+06 20 -2.00900608e+05 1.15707241e+05 1.40647194e+05 21 -6.62810572e+05 -4.35088510e+05 -3.77879892e+04 22 1.24604409e+06 2.39591047e+06 1.85077611e+06 23 1.05150516e+06 -5.37077729e+05 7.68412667e+05 24 -7.06358852e+05 5.30577537e+05 2.60395037e+05 25 -3.42000695e+05 -5.70290510e+05 5.07649458e+05 26 2.34499569e+04 6.02157611e+05 -3.87539830e+05 27 2.15340030e+06 -2.78779616e+06 5.02598158e+05 28 -2.73751393e+06 2.34453568e+06 6.34647145e+03 29 -1.08307995e+06 -1.07674940e+06 -1.50913870e+06 30 5.26916230e+05 6.44270619e+05 -1.92218427e+05 31 1.26167945e+06 -4.80216624e+05 1.00215088e+06 32 8.69498286e+04 1.06802891e+06 1.14338359e+06 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ag (Configuration in file "config-F-Ag.xyz") ----------------------------------------------------------------------------------------------------- Energy = 14774.255829360649 Forces: 1 -4.50361811e+02 -1.37213368e+03 -1.67844487e+03 2 1.35957913e+01 6.36505801e+02 -3.00267547e+02 3 3.59533434e+02 -3.89796292e+02 2.65582284e+02 4 -8.40837307e+02 -1.64550758e+01 3.11510347e+03 5 2.04047151e+03 -2.72961349e+03 -1.97908891e+01 6 3.99722630e+03 -1.28367801e+03 -1.95492991e+03 7 1.26438386e+02 -2.38700263e+03 1.88850459e+03 8 -1.97314769e+03 -6.84897346e+03 -4.44049129e+03 9 -1.96543175e+03 3.03391964e+03 -2.14692944e+03 10 -1.21928561e+02 2.17373223e+02 -3.88659325e+02 11 1.17002797e+03 -2.22112476e+03 -3.04590955e+03 12 -1.75961775e+03 4.10049899e+03 -4.83935294e+03 13 -3.51322931e+03 3.54360359e+03 -1.99082707e+03 14 8.65670410e+01 9.70118177e+01 -9.47933331e+01 15 5.07605530e+03 1.03939231e+01 -1.78628391e+03 16 -7.22944901e+02 8.18690568e+03 -6.70904164e+03 17 -1.34252001e+03 -6.00682544e+02 -1.03941005e+03 18 -2.89530579e+03 2.90644025e+03 -8.00947370e+02 19 -1.78479176e+03 -2.14414795e+03 3.12510761e+03 20 -4.50933829e+02 3.35359919e+02 8.37141939e+02 21 4.31649099e+03 -4.75353797e+03 -4.49399612e+03 22 6.00240894e+03 -1.04240063e+03 -4.84954519e+03 23 2.21392235e+02 -2.08345515e+02 1.17860586e+02 24 -4.41080964e+03 1.63872256e+03 7.58037468e+03 25 -1.56439834e+03 -4.07442478e+03 4.89119394e+03 26 -4.40728844e+03 3.35846429e+03 -2.56129090e+03 27 -8.53455967e+00 -1.37432177e+03 2.24343109e+03 28 -4.82660597e+02 7.03316408e+02 6.81394773e+02 29 -6.06991634e+02 -1.82618149e+03 1.14486705e+04 30 9.21118772e+02 9.37402029e+02 9.61453719e+02 31 1.08671838e+03 1.68545649e+03 2.20546890e+03 32 3.88368865e+03 1.88144544e+03 3.77962327e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ag (Configuration in file "config-T-Ag.xyz") ----------------------------------------------------------------------------------------------------- Energy = 14774.255829360649 Forces: 1 -4.50361811e+02 -1.37213368e+03 -1.67844487e+03 2 1.35957913e+01 6.36505801e+02 -3.00267547e+02 3 3.59533434e+02 -3.89796292e+02 2.65582284e+02 4 -8.40837307e+02 -1.64550758e+01 3.11510347e+03 5 2.04047151e+03 -2.72961349e+03 -1.97908891e+01 6 3.99722630e+03 -1.28367801e+03 -1.95492991e+03 7 1.26438386e+02 -2.38700263e+03 1.88850459e+03 8 -1.97314769e+03 -6.84897346e+03 -4.44049129e+03 9 -1.96543175e+03 3.03391964e+03 -2.14692944e+03 10 -1.21928561e+02 2.17373223e+02 -3.88659325e+02 11 1.17002797e+03 -2.22112476e+03 -3.04590955e+03 12 -1.75961775e+03 4.10049899e+03 -4.83935294e+03 13 -3.51322931e+03 3.54360359e+03 -1.99082707e+03 14 8.65670410e+01 9.70118177e+01 -9.47933331e+01 15 5.07605530e+03 1.03939231e+01 -1.78628391e+03 16 -7.22944901e+02 8.18690568e+03 -6.70904164e+03 17 -1.34252001e+03 -6.00682544e+02 -1.03941005e+03 18 -2.89530579e+03 2.90644025e+03 -8.00947370e+02 19 -1.78479176e+03 -2.14414795e+03 3.12510761e+03 20 -4.50933829e+02 3.35359919e+02 8.37141939e+02 21 4.31649099e+03 -4.75353797e+03 -4.49399612e+03 22 6.00240894e+03 -1.04240063e+03 -4.84954519e+03 23 2.21392235e+02 -2.08345515e+02 1.17860586e+02 24 -4.41080964e+03 1.63872256e+03 7.58037468e+03 25 -1.56439834e+03 -4.07442478e+03 4.89119394e+03 26 -4.40728844e+03 3.35846429e+03 -2.56129090e+03 27 -8.53455967e+00 -1.37432177e+03 2.24343109e+03 28 -4.82660597e+02 7.03316408e+02 6.81394773e+02 29 -6.06991634e+02 -1.82618149e+03 1.14486705e+04 30 9.21118772e+02 9.37402029e+02 9.61453719e+02 31 1.08671838e+03 1.68545649e+03 2.20546890e+03 32 3.88368865e+03 1.88144544e+03 3.77962327e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Al (Configuration in file "config-F-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2573.03322549306 Forces: 1 -2.93756801e+00 -4.09365928e+02 -4.61744498e+02 2 5.97658652e+01 -1.99313780e+02 -3.41400104e+02 3 -7.36171955e+02 -3.46428093e+02 -3.31773809e+02 4 -1.74931988e+02 3.68731656e+02 3.31744361e+02 5 -3.46265243e+02 -1.10751693e+03 -1.03705070e+03 6 2.34539467e+02 -2.05488192e+02 -1.09000905e+02 7 8.43169651e+02 -1.68779734e+02 3.52246956e+02 8 3.93020585e+01 1.26926136e+03 7.03229294e+02 9 -5.17333595e+02 1.72825765e+02 -5.77078644e+01 10 1.11946895e+02 1.20512408e+02 -7.52144869e+01 11 6.59897885e+02 -8.39268133e+02 -2.22045231e+03 12 -4.76350794e+02 4.86280239e+02 -2.23483880e+02 13 -6.61330357e+02 -3.57399799e+02 -2.06256613e+02 14 7.82065319e+02 7.66684000e+02 -2.90980346e+02 15 1.76999813e+02 -4.88914411e+02 -2.92622913e+02 16 -3.26751340e+02 1.98919325e+02 2.37897266e+02 17 -8.02782756e+01 -2.64531626e+01 -5.10546347e+01 18 -9.81929791e+02 -1.08357751e+03 5.64671309e+02 19 -1.92876179e+01 -3.57317138e+01 1.59780461e+02 20 -1.72185338e+01 1.21863237e+01 3.77734764e+01 21 6.45957098e+02 -2.12009946e+02 5.10826658e+02 22 1.03164205e+03 2.27779641e+03 -3.50944806e+03 23 5.35642086e+02 -3.42005199e+03 3.24941992e+03 24 -1.19586524e+03 6.43359251e+02 1.11038098e+03 25 -1.13096931e+03 -1.64973069e+02 7.05846889e+02 26 5.58572865e+02 1.18125094e+03 1.30537933e+03 27 2.28920722e+02 -2.58595832e+02 1.25960681e+02 28 -2.72505034e+02 3.05886631e+02 -7.12888596e+00 29 8.62728468e+02 1.18219175e+03 -6.39264235e+02 30 8.76048909e+01 9.08692100e+02 -4.06315612e+02 31 1.02646603e+02 -6.69894524e+02 8.05286989e+02 32 -2.12750928e+01 9.91845959e+01 6.04552907e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Al (Configuration in file "config-T-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2573.03322549306 Forces: 1 -2.93756801e+00 -4.09365928e+02 -4.61744498e+02 2 5.97658652e+01 -1.99313780e+02 -3.41400104e+02 3 -7.36171955e+02 -3.46428093e+02 -3.31773809e+02 4 -1.74931988e+02 3.68731656e+02 3.31744361e+02 5 -3.46265243e+02 -1.10751693e+03 -1.03705070e+03 6 2.34539467e+02 -2.05488192e+02 -1.09000905e+02 7 8.43169651e+02 -1.68779734e+02 3.52246956e+02 8 3.93020585e+01 1.26926136e+03 7.03229294e+02 9 -5.17333595e+02 1.72825765e+02 -5.77078644e+01 10 1.11946895e+02 1.20512408e+02 -7.52144869e+01 11 6.59897885e+02 -8.39268133e+02 -2.22045231e+03 12 -4.76350794e+02 4.86280239e+02 -2.23483880e+02 13 -6.61330357e+02 -3.57399799e+02 -2.06256613e+02 14 7.82065319e+02 7.66684000e+02 -2.90980346e+02 15 1.76999813e+02 -4.88914411e+02 -2.92622913e+02 16 -3.26751340e+02 1.98919325e+02 2.37897266e+02 17 -8.02782756e+01 -2.64531626e+01 -5.10546347e+01 18 -9.81929791e+02 -1.08357751e+03 5.64671309e+02 19 -1.92876179e+01 -3.57317138e+01 1.59780461e+02 20 -1.72185338e+01 1.21863237e+01 3.77734764e+01 21 6.45957098e+02 -2.12009946e+02 5.10826658e+02 22 1.03164205e+03 2.27779641e+03 -3.50944806e+03 23 5.35642086e+02 -3.42005199e+03 3.24941992e+03 24 -1.19586524e+03 6.43359251e+02 1.11038098e+03 25 -1.13096931e+03 -1.64973069e+02 7.05846889e+02 26 5.58572865e+02 1.18125094e+03 1.30537933e+03 27 2.28920722e+02 -2.58595832e+02 1.25960681e+02 28 -2.72505034e+02 3.05886631e+02 -7.12888596e+00 29 8.62728468e+02 1.18219175e+03 -6.39264235e+02 30 8.76048909e+01 9.08692100e+02 -4.06315612e+02 31 1.02646603e+02 -6.69894524e+02 8.05286989e+02 32 -2.12750928e+01 9.91845959e+01 6.04552907e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Am (Configuration in file "config-F-Am.xyz") ----------------------------------------------------------------------------------------------------- Energy = 53400.30394509138 Forces: 1 -3.40567782e+03 -3.52688964e+03 -7.53642918e+03 2 -6.63676675e+03 -5.17172922e+03 -2.14134412e+03 3 2.13235491e+04 -1.15838065e+04 -2.12931274e+04 4 -1.30188850e+04 1.47650042e+04 -6.17075429e+03 5 -4.40029539e+03 -1.11620946e+04 1.59588507e+02 6 8.08434443e+03 6.66779033e+03 -2.85244964e+03 7 3.56744050e+03 -2.19276701e+03 -1.28768345e+03 8 4.46554093e+03 1.16995107e+03 -7.38886792e+03 9 -7.32409307e+02 -3.24066305e+02 -1.81947970e+03 10 -2.06896857e+03 3.17064644e+03 -2.29884190e+03 11 -6.02869415e+03 1.55029463e+03 -4.09191642e+03 12 -4.10850598e+03 1.13080994e+04 -8.47465916e+03 13 5.05309792e+03 7.93836953e+03 -3.66315058e+03 14 5.79377387e+02 2.00470148e+02 -5.16040037e+02 15 3.14721889e+03 2.49536368e+03 -3.23350010e+03 16 7.88758356e+02 2.55555486e+03 -2.43527973e+03 17 -2.54775904e+04 -1.78181295e+04 2.25189853e+04 18 7.48486498e+03 1.36935878e+04 4.61656580e+03 19 3.80199101e+02 -3.66100897e+03 3.53433021e+03 20 -6.58446878e+03 -2.57221769e+03 2.65594535e+03 21 6.53491846e+03 -1.15899264e+04 8.37822487e+03 22 1.21170191e+04 -8.01244683e+03 -1.15393568e+04 23 1.57935291e+03 -4.66123953e+03 2.21513800e+03 24 -1.80514751e+04 -1.77177384e+04 1.20863293e+04 25 -3.70607342e+03 -9.36900729e+03 8.09798372e+03 26 1.10361117e+04 4.03539500e+03 -8.13185869e+03 27 -1.73469458e+03 7.99249944e+03 3.95642866e+03 28 -1.10423178e+04 8.82703191e+02 1.01955322e+04 29 -4.08483826e+03 2.76424970e+03 -2.95568879e+02 30 1.34345591e+04 6.57948114e+03 -9.29082759e+03 31 2.08303265e+04 2.12292691e+04 1.18237695e+04 32 -9.32501796e+03 3.64338219e+02 1.42223142e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Am (Configuration in file "config-T-Am.xyz") ----------------------------------------------------------------------------------------------------- Energy = 53400.30394509138 Forces: 1 -3.40567782e+03 -3.52688964e+03 -7.53642918e+03 2 -6.63676675e+03 -5.17172922e+03 -2.14134412e+03 3 2.13235491e+04 -1.15838065e+04 -2.12931274e+04 4 -1.30188850e+04 1.47650042e+04 -6.17075429e+03 5 -4.40029539e+03 -1.11620946e+04 1.59588507e+02 6 8.08434443e+03 6.66779033e+03 -2.85244964e+03 7 3.56744050e+03 -2.19276701e+03 -1.28768345e+03 8 4.46554093e+03 1.16995107e+03 -7.38886792e+03 9 -7.32409307e+02 -3.24066305e+02 -1.81947970e+03 10 -2.06896857e+03 3.17064644e+03 -2.29884190e+03 11 -6.02869415e+03 1.55029463e+03 -4.09191642e+03 12 -4.10850598e+03 1.13080994e+04 -8.47465916e+03 13 5.05309792e+03 7.93836953e+03 -3.66315058e+03 14 5.79377387e+02 2.00470148e+02 -5.16040037e+02 15 3.14721889e+03 2.49536368e+03 -3.23350010e+03 16 7.88758356e+02 2.55555486e+03 -2.43527973e+03 17 -2.54775904e+04 -1.78181295e+04 2.25189853e+04 18 7.48486498e+03 1.36935878e+04 4.61656580e+03 19 3.80199101e+02 -3.66100897e+03 3.53433021e+03 20 -6.58446878e+03 -2.57221769e+03 2.65594535e+03 21 6.53491846e+03 -1.15899264e+04 8.37822487e+03 22 1.21170191e+04 -8.01244683e+03 -1.15393568e+04 23 1.57935291e+03 -4.66123953e+03 2.21513800e+03 24 -1.80514751e+04 -1.77177384e+04 1.20863293e+04 25 -3.70607342e+03 -9.36900729e+03 8.09798372e+03 26 1.10361117e+04 4.03539500e+03 -8.13185869e+03 27 -1.73469458e+03 7.99249944e+03 3.95642866e+03 28 -1.10423178e+04 8.82703191e+02 1.01955322e+04 29 -4.08483826e+03 2.76424970e+03 -2.95568879e+02 30 1.34345591e+04 6.57948114e+03 -9.29082759e+03 31 2.08303265e+04 2.12292691e+04 1.18237695e+04 32 -9.32501796e+03 3.64338219e+02 1.42223142e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ar (Configuration in file "config-F-Ar.xyz") ----------------------------------------------------------------------------------------------------- Energy = 0.5485562757334369 Forces: 1 2.09361761e-02 1.29252531e-02 2.17352566e-02 2 -6.02778476e-02 -9.60409605e-01 -4.80855114e-01 3 -6.48269925e-01 -2.80653311e-01 -7.30024991e-01 4 2.96485447e-02 1.27365666e-01 -7.12296945e-02 5 -1.69008372e-01 -7.18365210e-02 -9.63736288e-02 6 8.97028266e-01 1.84772209e+00 -3.27375053e+00 7 -2.90915312e-01 -2.00485458e+00 3.28367320e+00 8 6.63416344e-01 6.32844260e-01 -1.08030847e+00 9 -4.50633583e-01 -1.31968356e+00 -1.08629541e+00 10 4.32030746e-01 4.53389364e-01 -3.35952034e-01 11 -7.29754124e-02 4.99421550e-01 7.33264713e-01 12 -2.70797682e-01 1.03494827e+00 1.29116584e+00 13 -1.56843980e-01 -3.39154825e-01 -2.40325262e-01 14 2.63115527e-01 9.18932700e-01 -1.04786457e+00 15 7.24964351e-01 -1.25875861e+00 1.02024488e+00 16 -4.38915667e-01 8.05523750e-01 2.81483023e-01 17 -1.46759472e-02 -7.91576816e-02 9.26483441e-02 18 -1.22133258e+00 2.05397529e-01 1.00307978e+00 19 8.65868142e-01 -1.08644073e+00 1.89919381e-02 20 -8.33624498e-01 1.12057363e+00 -3.88824128e-02 21 6.64404097e-01 -2.30299931e-01 8.07430864e-01 22 4.34039614e-01 -3.34329909e-01 -4.51103048e-01 23 4.44721943e-02 -2.45074858e-01 1.69576285e-01 24 3.21828185e-01 -7.86079994e-01 2.83745580e-01 25 4.11442419e-02 -4.62750642e-02 2.81035216e-02 26 -2.71186469e-02 -3.84271547e-02 -4.63642385e-02 27 -9.86757108e-01 7.11217826e-01 2.60225068e-01 28 3.03179807e-02 -2.51518609e-02 -2.89342538e-02 29 -2.55638839e-01 3.73372828e-01 -8.97448127e-01 30 -1.44430506e-02 -3.79231200e-02 2.85992901e-02 31 4.10071185e-01 3.74151554e-01 5.60101745e-01 32 6.89428558e-02 2.67250428e-02 2.16424582e-02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ar (Configuration in file "config-T-Ar.xyz") ----------------------------------------------------------------------------------------------------- Energy = 0.5485562757334369 Forces: 1 2.09361761e-02 1.29252531e-02 2.17352566e-02 2 -6.02778476e-02 -9.60409605e-01 -4.80855114e-01 3 -6.48269925e-01 -2.80653311e-01 -7.30024991e-01 4 2.96485447e-02 1.27365666e-01 -7.12296945e-02 5 -1.69008372e-01 -7.18365210e-02 -9.63736288e-02 6 8.97028266e-01 1.84772209e+00 -3.27375053e+00 7 -2.90915312e-01 -2.00485458e+00 3.28367320e+00 8 6.63416344e-01 6.32844260e-01 -1.08030847e+00 9 -4.50633583e-01 -1.31968356e+00 -1.08629541e+00 10 4.32030746e-01 4.53389364e-01 -3.35952034e-01 11 -7.29754124e-02 4.99421550e-01 7.33264713e-01 12 -2.70797682e-01 1.03494827e+00 1.29116584e+00 13 -1.56843980e-01 -3.39154825e-01 -2.40325262e-01 14 2.63115527e-01 9.18932700e-01 -1.04786457e+00 15 7.24964351e-01 -1.25875861e+00 1.02024488e+00 16 -4.38915667e-01 8.05523750e-01 2.81483023e-01 17 -1.46759472e-02 -7.91576816e-02 9.26483441e-02 18 -1.22133258e+00 2.05397529e-01 1.00307978e+00 19 8.65868142e-01 -1.08644073e+00 1.89919381e-02 20 -8.33624498e-01 1.12057363e+00 -3.88824128e-02 21 6.64404097e-01 -2.30299931e-01 8.07430864e-01 22 4.34039614e-01 -3.34329909e-01 -4.51103048e-01 23 4.44721943e-02 -2.45074858e-01 1.69576285e-01 24 3.21828185e-01 -7.86079994e-01 2.83745580e-01 25 4.11442419e-02 -4.62750642e-02 2.81035216e-02 26 -2.71186469e-02 -3.84271547e-02 -4.63642385e-02 27 -9.86757108e-01 7.11217826e-01 2.60225068e-01 28 3.03179807e-02 -2.51518609e-02 -2.89342538e-02 29 -2.55638839e-01 3.73372828e-01 -8.97448127e-01 30 -1.44430506e-02 -3.79231200e-02 2.85992901e-02 31 4.10071185e-01 3.74151554e-01 5.60101745e-01 32 6.89428558e-02 2.67250428e-02 2.16424582e-02 MONOATOMIC STRUCTURE (pbc=False)-- Species = As (Configuration in file "config-F-As.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6254.126193933336 Forces: 1 -2.23200424e+00 -1.86149512e+01 -2.27141529e+01 2 -2.36627452e+03 -6.62043241e+03 -6.74922621e+03 3 1.87019272e+03 -9.50773241e+02 -1.72773854e+03 4 -1.19177020e+02 -8.62034384e+01 2.01425202e+01 5 5.22374426e+01 -4.09931133e+02 -2.95389650e+02 6 -1.46773258e+01 8.04794827e+02 -7.18763242e+02 7 5.97334264e+01 -8.23448699e+02 7.09309780e+02 8 1.72308690e+03 -1.51835121e+03 1.11298129e+03 9 -9.29510759e+02 -3.46949001e+02 -2.15052572e+02 10 3.01742936e+02 1.32422192e+03 -3.58394639e+02 11 -3.24426554e+03 6.18486155e+03 8.96098182e+03 12 -2.66168255e+02 1.50253527e+02 3.15726046e+01 13 4.52493600e+03 1.24887010e+03 -2.92899565e+03 14 2.56474047e+02 2.26493730e+00 -3.24342333e+02 15 1.28782194e+03 1.76736368e+02 -1.47541375e+03 16 -2.15423812e+03 -1.46453741e+01 -1.68607655e+03 17 -1.20288510e+04 -1.47674992e+04 3.33097115e+02 18 1.05847978e+04 1.49385625e+04 1.24089736e+03 19 -2.26251947e+01 -8.73564366e+00 3.02511580e+01 20 -1.32165423e+02 3.70565380e+01 2.45524416e+02 21 -6.16271526e+02 -2.05695429e+02 -6.26166047e+02 22 3.78450248e+02 2.22784649e+02 -4.24278199e+02 23 2.73024055e+03 -3.09100195e+03 4.54471398e+02 24 -2.28009303e+03 2.55885378e+03 7.26470613e+02 25 -3.81608846e+02 6.98155491e+02 3.56678405e+01 26 1.99203921e+02 -2.87599598e+01 1.38235479e+02 27 -2.67966516e+02 -1.81324451e+01 2.38361108e+01 28 -1.26296199e+02 2.55349452e+01 1.39053103e+02 29 -1.25160839e+03 -3.30662644e+01 1.22404387e+03 30 1.94537680e+03 1.92892776e+02 1.92739243e+03 31 1.35086057e+03 -8.66796004e+02 1.85164294e+02 32 -1.06112563e+03 1.24319243e+03 1.34583349e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = As (Configuration in file "config-T-As.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6254.126193933336 Forces: 1 -2.23200424e+00 -1.86149512e+01 -2.27141529e+01 2 -2.36627452e+03 -6.62043241e+03 -6.74922621e+03 3 1.87019272e+03 -9.50773241e+02 -1.72773854e+03 4 -1.19177020e+02 -8.62034384e+01 2.01425202e+01 5 5.22374426e+01 -4.09931133e+02 -2.95389650e+02 6 -1.46773258e+01 8.04794827e+02 -7.18763242e+02 7 5.97334264e+01 -8.23448699e+02 7.09309780e+02 8 1.72308690e+03 -1.51835121e+03 1.11298129e+03 9 -9.29510759e+02 -3.46949001e+02 -2.15052572e+02 10 3.01742936e+02 1.32422192e+03 -3.58394639e+02 11 -3.24426554e+03 6.18486155e+03 8.96098182e+03 12 -2.66168255e+02 1.50253527e+02 3.15726046e+01 13 4.52493600e+03 1.24887010e+03 -2.92899565e+03 14 2.56474047e+02 2.26493730e+00 -3.24342333e+02 15 1.28782194e+03 1.76736368e+02 -1.47541375e+03 16 -2.15423812e+03 -1.46453741e+01 -1.68607655e+03 17 -1.20288510e+04 -1.47674992e+04 3.33097115e+02 18 1.05847978e+04 1.49385625e+04 1.24089736e+03 19 -2.26251947e+01 -8.73564366e+00 3.02511580e+01 20 -1.32165423e+02 3.70565380e+01 2.45524416e+02 21 -6.16271526e+02 -2.05695429e+02 -6.26166047e+02 22 3.78450248e+02 2.22784649e+02 -4.24278199e+02 23 2.73024055e+03 -3.09100195e+03 4.54471398e+02 24 -2.28009303e+03 2.55885378e+03 7.26470613e+02 25 -3.81608846e+02 6.98155491e+02 3.56678405e+01 26 1.99203921e+02 -2.87599598e+01 1.38235479e+02 27 -2.67966516e+02 -1.81324451e+01 2.38361108e+01 28 -1.26296199e+02 2.55349452e+01 1.39053103e+02 29 -1.25160839e+03 -3.30662644e+01 1.22404387e+03 30 1.94537680e+03 1.92892776e+02 1.92739243e+03 31 1.35086057e+03 -8.66796004e+02 1.85164294e+02 32 -1.06112563e+03 1.24319243e+03 1.34583349e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = At (Configuration in file "config-F-At.xyz") ----------------------------------------------------------------------------------------------------- Energy = 41717.32682815914 Forces: 1 -1.44046420e+02 -1.47441099e+03 -9.86295233e+02 2 -6.39680752e+03 -3.64952488e+02 -1.17305161e+03 3 -1.29388214e+04 -1.39762406e+04 -4.52533266e+02 4 -5.04464686e+02 4.90990245e+02 1.58787636e+03 5 6.08860684e+03 -4.30927386e+03 -4.77074461e+03 6 1.20849955e+03 -3.23309872e+03 -3.17941934e+03 7 3.15270926e+03 -1.84666521e+03 -2.77813381e+03 8 -9.68664559e+02 4.30044820e+04 -2.86416399e+04 9 -4.77201641e+03 -8.75588856e+03 -4.61205395e+03 10 8.20905840e+03 8.20704619e+03 -1.19746295e+03 11 3.00535556e+03 -7.77948274e+03 -1.10006449e+04 12 -4.01997433e+03 1.95121014e+03 4.54169538e+03 13 2.85940144e+03 5.00463862e+03 -6.30712469e+02 14 2.94753048e+03 1.49071623e+04 -1.50739224e+04 15 1.48332818e+03 -1.60625359e+04 1.61810233e+04 16 -8.64644717e+03 3.62118873e+03 -3.90196640e+03 17 -1.63446640e+04 -1.60550920e+04 -9.29723492e+03 18 1.75049371e+04 1.72888214e+04 -4.73979461e+03 19 3.35809169e+03 -7.24759250e+03 9.57337874e+03 20 -9.60733691e+03 -3.37681763e+03 1.20447840e+04 21 4.38027373e+03 -3.26816012e+04 3.64054067e+04 22 5.02690505e+03 3.90570127e+03 9.37901236e+02 23 2.23572794e+02 -2.86857960e+02 1.21540978e+02 24 -4.74198123e+02 -4.73782579e+02 4.70365375e+02 25 -1.35973236e+04 -3.73745070e+03 -2.03696341e+04 26 7.82169284e+01 1.23516367e+04 4.73486490e+03 27 1.46850801e+04 7.04022466e+03 1.99877346e+04 28 -2.45482665e+03 2.48728084e+03 1.58752048e+02 29 -1.67979336e+03 -1.98614961e+04 -2.31375551e+04 30 5.77867378e+03 2.40242899e+03 4.38339488e+03 31 9.79719299e+03 -5.37717273e+03 1.89943968e+03 32 -7.23804874e+03 2.42376005e+04 2.29146414e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = At (Configuration in file "config-T-At.xyz") ----------------------------------------------------------------------------------------------------- Energy = 41717.32682815914 Forces: 1 -1.44046420e+02 -1.47441099e+03 -9.86295233e+02 2 -6.39680752e+03 -3.64952488e+02 -1.17305161e+03 3 -1.29388214e+04 -1.39762406e+04 -4.52533266e+02 4 -5.04464686e+02 4.90990245e+02 1.58787636e+03 5 6.08860684e+03 -4.30927386e+03 -4.77074461e+03 6 1.20849955e+03 -3.23309872e+03 -3.17941934e+03 7 3.15270926e+03 -1.84666521e+03 -2.77813381e+03 8 -9.68664559e+02 4.30044820e+04 -2.86416399e+04 9 -4.77201641e+03 -8.75588856e+03 -4.61205395e+03 10 8.20905840e+03 8.20704619e+03 -1.19746295e+03 11 3.00535556e+03 -7.77948274e+03 -1.10006449e+04 12 -4.01997433e+03 1.95121014e+03 4.54169538e+03 13 2.85940144e+03 5.00463862e+03 -6.30712469e+02 14 2.94753048e+03 1.49071623e+04 -1.50739224e+04 15 1.48332818e+03 -1.60625359e+04 1.61810233e+04 16 -8.64644717e+03 3.62118873e+03 -3.90196640e+03 17 -1.63446640e+04 -1.60550920e+04 -9.29723492e+03 18 1.75049371e+04 1.72888214e+04 -4.73979461e+03 19 3.35809169e+03 -7.24759250e+03 9.57337874e+03 20 -9.60733691e+03 -3.37681763e+03 1.20447840e+04 21 4.38027373e+03 -3.26816012e+04 3.64054067e+04 22 5.02690505e+03 3.90570127e+03 9.37901236e+02 23 2.23572794e+02 -2.86857960e+02 1.21540978e+02 24 -4.74198123e+02 -4.73782579e+02 4.70365375e+02 25 -1.35973236e+04 -3.73745070e+03 -2.03696341e+04 26 7.82169284e+01 1.23516367e+04 4.73486490e+03 27 1.46850801e+04 7.04022466e+03 1.99877346e+04 28 -2.45482665e+03 2.48728084e+03 1.58752048e+02 29 -1.67979336e+03 -1.98614961e+04 -2.31375551e+04 30 5.77867378e+03 2.40242899e+03 4.38339488e+03 31 9.79719299e+03 -5.37717273e+03 1.89943968e+03 32 -7.23804874e+03 2.42376005e+04 2.29146414e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Au (Configuration in file "config-F-Au.xyz") ----------------------------------------------------------------------------------------------------- Energy = 13741.697071751612 Forces: 1 -1.63693047e+03 -1.23858708e+03 -4.86607466e+02 2 -1.51459578e+03 5.40354972e+03 -3.38318972e+03 3 -3.47064016e+03 -3.22372530e+03 7.03668603e+03 4 -4.99023559e+02 -5.55490008e+02 -5.93251958e+02 5 5.04358549e+03 -2.70227024e+03 -4.14588569e+03 6 4.19376329e+02 9.85039042e+01 -2.82608989e+02 7 3.34387407e+03 -4.93404267e+03 -3.66492363e+03 8 -1.22947473e+04 2.54342692e+03 -1.30765609e+04 9 -1.94733687e+02 -1.49170861e+02 -3.48962036e+02 10 -2.25149918e+02 2.52880030e+02 -4.21981879e+02 11 -1.33185025e+02 3.50752158e+03 -5.41994420e+03 12 -1.37562153e+02 1.36799191e+02 1.81056761e+02 13 -1.32874491e+03 -3.34653169e+03 -1.92518453e+03 14 2.00093156e+03 1.69138184e+03 -4.07968561e+02 15 5.57594394e+02 -7.66292515e+02 -8.63075389e+02 16 -9.78136333e+01 2.17929745e+03 1.82146683e+03 17 -9.85401558e+02 -1.82365171e+02 -1.14884729e+03 18 8.55970339e+02 -5.40852658e+03 4.20039181e+03 19 8.56187594e+02 -1.25810599e+02 1.25439930e+03 20 -3.67368738e+02 -5.84783891e+02 9.20220613e+02 21 -8.68783710e+03 -2.66064567e+03 -7.86601330e+03 22 1.19484876e+04 4.01031041e+03 1.67387165e+04 23 8.40035931e+03 4.03659381e+02 8.29646214e+03 24 -4.63294294e+02 7.05751758e+02 4.98876123e+02 25 -2.30722394e+03 2.16823978e+03 -4.73119080e+02 26 -3.03449621e+03 3.55205663e+03 -4.55187748e+02 27 6.81028578e+03 -3.91649447e+03 5.68124929e+02 28 -6.55685027e+03 4.26935519e+03 6.73567563e+02 29 2.64799170e+03 -3.85942124e+03 3.24563435e+02 30 2.60702270e+03 1.98963119e+03 -2.60995504e+03 31 1.01656457e+03 -1.57400974e+03 1.10553811e+03 32 -2.57263275e+03 2.31580275e+03 3.95319732e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Au (Configuration in file "config-T-Au.xyz") ----------------------------------------------------------------------------------------------------- Energy = 13741.697071751612 Forces: 1 -1.63693047e+03 -1.23858708e+03 -4.86607466e+02 2 -1.51459578e+03 5.40354972e+03 -3.38318972e+03 3 -3.47064016e+03 -3.22372530e+03 7.03668603e+03 4 -4.99023559e+02 -5.55490008e+02 -5.93251958e+02 5 5.04358549e+03 -2.70227024e+03 -4.14588569e+03 6 4.19376329e+02 9.85039042e+01 -2.82608989e+02 7 3.34387407e+03 -4.93404267e+03 -3.66492363e+03 8 -1.22947473e+04 2.54342692e+03 -1.30765609e+04 9 -1.94733687e+02 -1.49170861e+02 -3.48962036e+02 10 -2.25149918e+02 2.52880030e+02 -4.21981879e+02 11 -1.33185025e+02 3.50752158e+03 -5.41994420e+03 12 -1.37562153e+02 1.36799191e+02 1.81056761e+02 13 -1.32874491e+03 -3.34653169e+03 -1.92518453e+03 14 2.00093156e+03 1.69138184e+03 -4.07968561e+02 15 5.57594394e+02 -7.66292515e+02 -8.63075389e+02 16 -9.78136333e+01 2.17929745e+03 1.82146683e+03 17 -9.85401558e+02 -1.82365171e+02 -1.14884729e+03 18 8.55970339e+02 -5.40852658e+03 4.20039181e+03 19 8.56187594e+02 -1.25810599e+02 1.25439930e+03 20 -3.67368738e+02 -5.84783891e+02 9.20220613e+02 21 -8.68783710e+03 -2.66064567e+03 -7.86601330e+03 22 1.19484876e+04 4.01031041e+03 1.67387165e+04 23 8.40035931e+03 4.03659381e+02 8.29646214e+03 24 -4.63294294e+02 7.05751758e+02 4.98876123e+02 25 -2.30722394e+03 2.16823978e+03 -4.73119080e+02 26 -3.03449621e+03 3.55205663e+03 -4.55187748e+02 27 6.81028578e+03 -3.91649447e+03 5.68124929e+02 28 -6.55685027e+03 4.26935519e+03 6.73567563e+02 29 2.64799170e+03 -3.85942124e+03 3.24563435e+02 30 2.60702270e+03 1.98963119e+03 -2.60995504e+03 31 1.01656457e+03 -1.57400974e+03 1.10553811e+03 32 -2.57263275e+03 2.31580275e+03 3.95319732e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = B (Configuration in file "config-F-B.xyz") ----------------------------------------------------------------------------------------------------- Energy = -159.24538207489795 Forces: 1 3.28900099e+00 3.49315632e+00 3.09459969e+00 2 2.13583078e+00 2.62986765e+00 8.74671842e+00 3 2.07870599e-01 8.38075289e+00 1.62665585e+00 4 9.04977440e+00 2.76120739e+00 3.00849115e-01 5 -6.14063177e+00 -8.25660499e+00 -6.22659634e+00 6 2.68169911e+01 -8.77273951e-01 -2.38407193e+01 7 -6.35274134e+00 9.25036126e+00 -3.25111846e+00 8 -2.61270807e+01 1.50340680e+01 4.54170408e+01 9 7.64801200e+00 -9.94271099e-01 9.38648889e+00 10 4.21626364e-03 -9.42924428e+00 5.72073956e+00 11 -1.23247620e+00 9.84143337e-01 -2.34023544e-01 12 5.74059803e+00 1.11081802e+01 -1.75342637e+01 13 -2.76405532e+00 -2.78047340e+00 7.14551171e+00 14 -2.71299287e+00 -2.63245258e+00 2.53592280e+00 15 -8.21643166e+00 -4.31840436e+00 2.40114976e+00 16 -2.03772618e+00 -1.01570603e+01 2.30007683e+00 17 8.09392022e+00 4.23989173e+00 -3.23145427e+00 18 -2.12223112e+00 -6.51843281e-01 1.54906649e+00 19 2.11866579e+00 7.33813601e+00 -6.85912419e+00 20 8.28374257e+00 3.43700643e+00 -4.11468017e+00 21 -3.67938497e-01 7.22322623e+00 2.96758494e+00 22 -8.20285422e+00 1.87710438e+00 -4.65543089e-01 23 -6.58053739e+00 6.24144589e+00 -5.83096994e+00 24 5.97042151e-02 -1.03399055e+00 -8.15057040e+00 25 8.51497653e+00 -1.77199582e+01 1.47351090e+01 26 3.80470379e-02 -7.11777603e+00 1.75697083e+00 27 1.46619633e+00 2.43749076e-02 -1.02930640e+01 28 4.88336480e+00 -3.53148313e+00 -4.29197439e+00 29 -8.18536851e-01 7.76247649e-02 -1.74683303e+00 30 -5.56040659e+00 -6.31738865e+00 -3.46633278e-01 31 -6.36186029e+00 -2.33797390e+00 -6.98452828e+00 32 -2.75241059e+00 -5.94434872e+00 -6.28238832e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = B (Configuration in file "config-T-B.xyz") ----------------------------------------------------------------------------------------------------- Energy = -159.24538207489795 Forces: 1 3.28900099e+00 3.49315632e+00 3.09459969e+00 2 2.13583078e+00 2.62986765e+00 8.74671842e+00 3 2.07870599e-01 8.38075289e+00 1.62665585e+00 4 9.04977440e+00 2.76120739e+00 3.00849115e-01 5 -6.14063177e+00 -8.25660499e+00 -6.22659634e+00 6 2.68169911e+01 -8.77273951e-01 -2.38407193e+01 7 -6.35274134e+00 9.25036126e+00 -3.25111846e+00 8 -2.61270807e+01 1.50340680e+01 4.54170408e+01 9 7.64801200e+00 -9.94271099e-01 9.38648889e+00 10 4.21626364e-03 -9.42924428e+00 5.72073956e+00 11 -1.23247620e+00 9.84143337e-01 -2.34023544e-01 12 5.74059803e+00 1.11081802e+01 -1.75342637e+01 13 -2.76405532e+00 -2.78047340e+00 7.14551171e+00 14 -2.71299287e+00 -2.63245258e+00 2.53592280e+00 15 -8.21643166e+00 -4.31840436e+00 2.40114976e+00 16 -2.03772618e+00 -1.01570603e+01 2.30007683e+00 17 8.09392022e+00 4.23989173e+00 -3.23145427e+00 18 -2.12223112e+00 -6.51843281e-01 1.54906649e+00 19 2.11866579e+00 7.33813601e+00 -6.85912419e+00 20 8.28374257e+00 3.43700643e+00 -4.11468017e+00 21 -3.67938497e-01 7.22322623e+00 2.96758494e+00 22 -8.20285422e+00 1.87710438e+00 -4.65543089e-01 23 -6.58053739e+00 6.24144589e+00 -5.83096994e+00 24 5.97042151e-02 -1.03399055e+00 -8.15057040e+00 25 8.51497653e+00 -1.77199582e+01 1.47351090e+01 26 3.80470379e-02 -7.11777603e+00 1.75697083e+00 27 1.46619633e+00 2.43749076e-02 -1.02930640e+01 28 4.88336480e+00 -3.53148313e+00 -4.29197439e+00 29 -8.18536851e-01 7.76247649e-02 -1.74683303e+00 30 -5.56040659e+00 -6.31738865e+00 -3.46633278e-01 31 -6.36186029e+00 -2.33797390e+00 -6.98452828e+00 32 -2.75241059e+00 -5.94434872e+00 -6.28238832e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ba (Configuration in file "config-F-Ba.xyz") ----------------------------------------------------------------------------------------------------- Energy = 3069345.0709499 Forces: 1 -2.19942556e+05 -9.66539079e+04 -2.27926130e+05 2 -9.44029646e+04 -6.96081444e+05 -8.01293643e+05 3 4.92490931e+05 4.72996796e+03 -2.66912495e+05 4 -1.98704646e+05 -6.11627394e+05 -5.82152961e+05 5 -2.16801144e+05 -1.45438232e+05 -1.63001713e+05 6 2.11484229e+05 8.53107420e+04 -7.16650600e+04 7 1.81763391e+05 -1.21413892e+05 1.18884426e+05 8 2.56304877e+05 7.08251824e+05 -6.88686081e+05 9 -3.55918772e+05 -2.25371267e+05 -1.56441156e+05 10 1.52804539e+05 4.32007212e+05 -8.07309238e+05 11 -2.00816738e+05 2.83843869e+05 8.99891792e+05 12 -3.44982301e+05 1.92851532e+05 3.43090522e+05 13 -3.86572866e+05 -7.10738509e+05 -3.71108657e+05 14 6.83682540e+05 6.38920123e+05 -5.00174242e+04 15 2.98492725e+05 -4.74210422e+05 -4.15001562e+05 16 3.33751606e+05 5.64897749e+05 4.32668023e+05 17 -3.47988819e+05 -1.87031483e+05 3.91463620e+05 18 -2.03181246e+05 -6.67976011e+04 6.73558301e+04 19 6.46553880e+04 -9.46134510e+04 3.30598298e+04 20 -4.37449963e+05 -2.87607148e+05 9.91487905e+04 21 -6.39195683e+04 -9.64250436e+05 6.10942171e+05 22 2.47202405e+05 -2.79445233e+03 -8.14223321e+05 23 -4.02423734e+04 -5.18554552e+05 4.42045553e+05 24 -9.31444776e+04 -6.98698459e+05 3.10009624e+05 25 2.87804839e+04 5.94031274e+05 5.23399022e+05 26 -2.24918258e+06 1.09904072e+06 -1.44648017e+06 27 -3.85391610e+05 4.29674437e+05 3.55073877e+05 28 -2.55475422e+05 1.94493989e+05 1.99069106e+05 29 9.60119010e+05 -1.59294937e+06 -5.36326480e+05 30 3.42637764e+05 9.00221623e+05 3.22269201e+05 31 6.31728998e+05 8.23470118e+05 4.23362270e+05 32 1.20821916e+06 5.43086842e+05 1.82681243e+06 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ba (Configuration in file "config-T-Ba.xyz") ----------------------------------------------------------------------------------------------------- Energy = 3069345.0709499 Forces: 1 -2.19942556e+05 -9.66539079e+04 -2.27926130e+05 2 -9.44029646e+04 -6.96081444e+05 -8.01293643e+05 3 4.92490931e+05 4.72996796e+03 -2.66912495e+05 4 -1.98704646e+05 -6.11627394e+05 -5.82152961e+05 5 -2.16801144e+05 -1.45438232e+05 -1.63001713e+05 6 2.11484229e+05 8.53107420e+04 -7.16650600e+04 7 1.81763391e+05 -1.21413892e+05 1.18884426e+05 8 2.56304877e+05 7.08251824e+05 -6.88686081e+05 9 -3.55918772e+05 -2.25371267e+05 -1.56441156e+05 10 1.52804539e+05 4.32007212e+05 -8.07309238e+05 11 -2.00816738e+05 2.83843869e+05 8.99891792e+05 12 -3.44982301e+05 1.92851532e+05 3.43090522e+05 13 -3.86572866e+05 -7.10738509e+05 -3.71108657e+05 14 6.83682540e+05 6.38920123e+05 -5.00174242e+04 15 2.98492725e+05 -4.74210422e+05 -4.15001562e+05 16 3.33751606e+05 5.64897749e+05 4.32668023e+05 17 -3.47988819e+05 -1.87031483e+05 3.91463620e+05 18 -2.03181246e+05 -6.67976011e+04 6.73558301e+04 19 6.46553880e+04 -9.46134510e+04 3.30598298e+04 20 -4.37449963e+05 -2.87607148e+05 9.91487905e+04 21 -6.39195683e+04 -9.64250436e+05 6.10942171e+05 22 2.47202405e+05 -2.79445233e+03 -8.14223321e+05 23 -4.02423734e+04 -5.18554552e+05 4.42045553e+05 24 -9.31444776e+04 -6.98698459e+05 3.10009624e+05 25 2.87804839e+04 5.94031274e+05 5.23399022e+05 26 -2.24918258e+06 1.09904072e+06 -1.44648017e+06 27 -3.85391610e+05 4.29674437e+05 3.55073877e+05 28 -2.55475422e+05 1.94493989e+05 1.99069106e+05 29 9.60119010e+05 -1.59294937e+06 -5.36326480e+05 30 3.42637764e+05 9.00221623e+05 3.22269201e+05 31 6.31728998e+05 8.23470118e+05 4.23362270e+05 32 1.20821916e+06 5.43086842e+05 1.82681243e+06 MONOATOMIC STRUCTURE (pbc=False)-- Species = Be (Configuration in file "config-F-Be.xyz") ----------------------------------------------------------------------------------------------------- Energy = -32.20517274053651 Forces: 1 -4.08062466e-01 -2.43210573e+00 -3.57829479e+00 2 1.23928991e+00 9.01436553e-01 1.68960825e+00 3 3.48871502e+01 -3.02161776e+01 7.21108269e+00 4 -3.04428438e+01 3.63980162e+01 -3.30238145e+00 5 -4.60037999e+00 -3.54453194e+00 2.19823979e+00 6 2.85296611e+00 5.57642079e+00 1.33654313e+00 7 -1.41205799e+00 -3.33634736e+00 -3.78599087e+00 8 -3.23565452e-02 -2.44468086e+00 -2.49071801e+00 9 1.61069224e+00 -1.24075598e-01 1.62207009e+00 10 -8.67091049e+00 5.52925974e+00 8.27280706e-01 11 2.15392568e+01 -3.24654907e+00 -2.50061799e+01 12 1.72374585e+00 -1.89203116e+00 2.94445290e-02 13 3.49576001e+00 -1.33329715e+01 -5.42079465e+00 14 -3.07538037e-01 -1.01076803e+00 4.06688649e-01 15 -6.39969403e-01 -2.02257535e+00 -1.52774143e-01 16 1.41768373e+00 4.63694157e+00 9.12882429e+00 17 -7.62958122e-02 1.77847278e+00 1.99608999e+00 18 -4.21961630e+00 3.14440764e+00 -2.50202262e+00 19 5.34581868e-02 6.95051106e-01 -9.30280708e-01 20 2.19481476e+00 -1.17897394e-01 -1.34171231e+00 21 -7.58465672e+00 -4.40615508e+00 -1.15801799e+01 22 -1.13227929e+00 7.82017204e+00 2.02619373e+00 23 7.30210369e+01 -5.62941278e+01 -2.64278891e+00 24 -6.45632350e+01 5.93691766e+01 1.35393985e+01 25 -1.86906240e+01 2.90010121e+00 2.44289706e+01 26 -3.08702353e+00 2.60940716e+00 -1.19205044e+00 27 1.79316286e-01 -6.39111961e-01 -2.47000126e+00 28 1.31768972e+00 -1.15350132e+00 -1.10356903e+00 29 2.23735405e+00 -1.82262710e+00 1.68808570e+00 30 -1.40998900e+00 -1.26675484e+00 1.04415207e+00 31 7.65402475e+00 -9.45617099e+00 -4.75677385e+00 32 -8.14640117e+00 7.40029739e+00 3.08384011e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Be (Configuration in file "config-T-Be.xyz") ----------------------------------------------------------------------------------------------------- Energy = -32.20517274053651 Forces: 1 -4.08062466e-01 -2.43210573e+00 -3.57829479e+00 2 1.23928991e+00 9.01436553e-01 1.68960825e+00 3 3.48871502e+01 -3.02161776e+01 7.21108269e+00 4 -3.04428438e+01 3.63980162e+01 -3.30238145e+00 5 -4.60037999e+00 -3.54453194e+00 2.19823979e+00 6 2.85296611e+00 5.57642079e+00 1.33654313e+00 7 -1.41205799e+00 -3.33634736e+00 -3.78599087e+00 8 -3.23565452e-02 -2.44468086e+00 -2.49071801e+00 9 1.61069224e+00 -1.24075598e-01 1.62207009e+00 10 -8.67091049e+00 5.52925974e+00 8.27280706e-01 11 2.15392568e+01 -3.24654907e+00 -2.50061799e+01 12 1.72374585e+00 -1.89203116e+00 2.94445290e-02 13 3.49576001e+00 -1.33329715e+01 -5.42079465e+00 14 -3.07538037e-01 -1.01076803e+00 4.06688649e-01 15 -6.39969403e-01 -2.02257535e+00 -1.52774143e-01 16 1.41768373e+00 4.63694157e+00 9.12882429e+00 17 -7.62958122e-02 1.77847278e+00 1.99608999e+00 18 -4.21961630e+00 3.14440764e+00 -2.50202262e+00 19 5.34581868e-02 6.95051106e-01 -9.30280708e-01 20 2.19481476e+00 -1.17897394e-01 -1.34171231e+00 21 -7.58465672e+00 -4.40615508e+00 -1.15801799e+01 22 -1.13227929e+00 7.82017204e+00 2.02619373e+00 23 7.30210369e+01 -5.62941278e+01 -2.64278891e+00 24 -6.45632350e+01 5.93691766e+01 1.35393985e+01 25 -1.86906240e+01 2.90010121e+00 2.44289706e+01 26 -3.08702353e+00 2.60940716e+00 -1.19205044e+00 27 1.79316286e-01 -6.39111961e-01 -2.47000126e+00 28 1.31768972e+00 -1.15350132e+00 -1.10356903e+00 29 2.23735405e+00 -1.82262710e+00 1.68808570e+00 30 -1.40998900e+00 -1.26675484e+00 1.04415207e+00 31 7.65402475e+00 -9.45617099e+00 -4.75677385e+00 32 -8.14640117e+00 7.40029739e+00 3.08384011e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Bh (Configuration in file "config-F-Bh.xyz") ----------------------------------------------------------------------------------------------------- Energy = 108462.6415029029 Forces: 1 -1.40475511e+03 -1.09539857e+03 -6.57367387e+02 2 -2.24783020e+04 2.59533789e+04 -1.12384712e+04 3 3.85958310e+02 -4.49650674e+03 -2.91436202e+03 4 -5.38732215e+03 -8.96651523e+03 5.06524601e+02 5 1.98859633e+04 -3.04599994e+04 8.85660174e+03 6 4.62219368e+04 -2.11455139e+04 -6.29683915e+04 7 1.77022586e+03 -1.05909754e+03 -1.06378829e+03 8 -4.78244419e+04 1.56590006e+04 5.91827962e+04 9 -2.24098547e+03 2.83148932e+03 -7.80979855e+03 10 1.16935070e+03 2.38545400e+03 -2.85910237e+03 11 -2.28757652e+04 -1.35901440e+04 -2.81154412e+04 12 -2.55851510e+03 9.22253164e+02 1.97040187e+03 13 2.18743893e+04 -1.06934687e+05 -1.19510335e+05 14 4.77136681e+03 2.39073873e+03 -1.51289759e+03 15 1.23540919e+04 1.46049828e+04 -1.69674433e+04 16 -1.56971083e+04 1.14637267e+05 1.05780607e+05 17 -3.65510546e+03 -1.47992194e+03 3.17728460e+02 18 2.33727979e+03 -2.06808841e+03 5.23406770e+03 19 1.93187012e+03 -2.94532591e+03 8.69855104e+02 20 -2.40638106e+03 -4.63103247e+03 8.80991970e+03 21 -7.56578843e+02 -1.61723460e+03 1.55584746e+03 22 3.46236626e+03 -1.51776815e+04 1.20155113e+04 23 9.18052534e+01 -9.76876726e+01 1.39738503e+02 24 1.14119051e+03 -4.38090437e+02 9.56387392e+02 25 -6.11940980e+03 7.67718782e+03 -4.69901015e+03 26 -2.21897724e+04 3.62836571e+04 1.03891007e+04 27 4.16503409e+03 3.25938818e+03 2.92923044e+03 28 -6.57393595e+02 1.05858948e+03 4.01082172e+02 29 1.61157124e+04 -3.14193850e+04 2.25807697e+04 30 2.03632796e+05 -4.69578432e+04 -2.51643478e+05 31 9.95825622e+03 -1.74263261e+04 1.80643381e+04 32 -1.95017757e+05 8.43430916e+04 2.51399378e+05 MONOATOMIC STRUCTURE (pbc=True)-- Species = Bh (Configuration in file "config-T-Bh.xyz") ----------------------------------------------------------------------------------------------------- Energy = 108462.6415029029 Forces: 1 -1.40475511e+03 -1.09539857e+03 -6.57367387e+02 2 -2.24783020e+04 2.59533789e+04 -1.12384712e+04 3 3.85958310e+02 -4.49650674e+03 -2.91436202e+03 4 -5.38732215e+03 -8.96651523e+03 5.06524601e+02 5 1.98859633e+04 -3.04599994e+04 8.85660174e+03 6 4.62219368e+04 -2.11455139e+04 -6.29683915e+04 7 1.77022586e+03 -1.05909754e+03 -1.06378829e+03 8 -4.78244419e+04 1.56590006e+04 5.91827962e+04 9 -2.24098547e+03 2.83148932e+03 -7.80979855e+03 10 1.16935070e+03 2.38545400e+03 -2.85910237e+03 11 -2.28757652e+04 -1.35901440e+04 -2.81154412e+04 12 -2.55851510e+03 9.22253164e+02 1.97040187e+03 13 2.18743893e+04 -1.06934687e+05 -1.19510335e+05 14 4.77136681e+03 2.39073873e+03 -1.51289759e+03 15 1.23540919e+04 1.46049828e+04 -1.69674433e+04 16 -1.56971083e+04 1.14637267e+05 1.05780607e+05 17 -3.65510546e+03 -1.47992194e+03 3.17728460e+02 18 2.33727979e+03 -2.06808841e+03 5.23406770e+03 19 1.93187012e+03 -2.94532591e+03 8.69855104e+02 20 -2.40638106e+03 -4.63103247e+03 8.80991970e+03 21 -7.56578843e+02 -1.61723460e+03 1.55584746e+03 22 3.46236626e+03 -1.51776815e+04 1.20155113e+04 23 9.18052534e+01 -9.76876726e+01 1.39738503e+02 24 1.14119051e+03 -4.38090437e+02 9.56387392e+02 25 -6.11940980e+03 7.67718782e+03 -4.69901015e+03 26 -2.21897724e+04 3.62836571e+04 1.03891007e+04 27 4.16503409e+03 3.25938818e+03 2.92923044e+03 28 -6.57393595e+02 1.05858948e+03 4.01082172e+02 29 1.61157124e+04 -3.14193850e+04 2.25807697e+04 30 2.03632796e+05 -4.69578432e+04 -2.51643478e+05 31 9.95825622e+03 -1.74263261e+04 1.80643381e+04 32 -1.95017757e+05 8.43430916e+04 2.51399378e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = Bi (Configuration in file "config-F-Bi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 47262.21453326904 Forces: 1 -1.80089118e+03 -1.66209691e+03 -1.65133362e+03 2 -2.38826489e+03 -6.91582431e+02 -4.30796673e+03 3 -8.94398504e+03 3.38112651e+02 -1.74113448e+04 4 -2.69853925e+03 5.58755522e+03 -7.05661951e+03 5 5.24040520e+02 -8.18364099e+02 -2.80868794e+02 6 7.26194286e+02 -1.61022445e+03 -1.63060515e+03 7 2.49261522e+02 -4.93344467e+02 -9.88593363e+01 8 1.55420742e+03 -8.35415048e+03 5.35825357e+03 9 -3.54908585e+04 -8.93959036e+03 -2.73282129e+04 10 1.50942338e+04 1.58915795e+04 -1.07590476e+04 11 1.99019004e+04 -1.35583682e+04 2.29616541e+04 12 -6.61811445e+03 1.11219561e+04 1.13508361e+04 13 -1.71644260e+04 -9.45134868e+03 -3.28822747e+04 14 1.25170195e+04 6.71732720e+03 -7.48536840e+03 15 2.19681351e+04 -6.65486307e+03 1.63553168e+04 16 -7.84499552e+03 1.84445873e+04 1.73194750e+04 17 -4.99673306e+03 -7.11694640e+03 9.87434776e+03 18 1.70942053e+04 -9.91167894e+03 -1.75826266e+03 19 1.05613173e+04 -1.52533698e+04 4.24568941e+03 20 -1.84596143e+04 1.02404389e+04 2.22979174e+03 21 1.41440355e+04 -3.00167730e+03 1.38925247e+04 22 6.16840041e+02 2.61267612e+02 -5.95157045e+02 23 1.04852444e+02 -4.52870709e+02 5.25030284e+02 24 3.41153480e+03 -5.08793485e+03 9.58321304e+02 25 -1.28384301e+04 1.22209229e+04 -2.02609465e+03 26 1.53730624e+03 1.10577968e+03 1.62438717e+03 27 -9.18304736e+02 8.24256552e+03 1.65532929e+03 28 -3.49362330e+02 5.04721639e+02 3.69878543e+02 29 -2.89043590e+03 -5.14024128e+02 5.27346122e+03 30 3.03362818e+04 3.19199100e+03 -3.53742354e+04 31 3.64450555e+03 -7.85346904e+03 5.12809082e+03 32 -3.05829162e+04 7.55709904e+03 3.15238635e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Bi (Configuration in file "config-T-Bi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 47262.21453326904 Forces: 1 -1.80089118e+03 -1.66209691e+03 -1.65133362e+03 2 -2.38826489e+03 -6.91582431e+02 -4.30796673e+03 3 -8.94398504e+03 3.38112651e+02 -1.74113448e+04 4 -2.69853925e+03 5.58755522e+03 -7.05661951e+03 5 5.24040520e+02 -8.18364099e+02 -2.80868794e+02 6 7.26194286e+02 -1.61022445e+03 -1.63060515e+03 7 2.49261522e+02 -4.93344467e+02 -9.88593363e+01 8 1.55420742e+03 -8.35415048e+03 5.35825357e+03 9 -3.54908585e+04 -8.93959036e+03 -2.73282129e+04 10 1.50942338e+04 1.58915795e+04 -1.07590476e+04 11 1.99019004e+04 -1.35583682e+04 2.29616541e+04 12 -6.61811445e+03 1.11219561e+04 1.13508361e+04 13 -1.71644260e+04 -9.45134868e+03 -3.28822747e+04 14 1.25170195e+04 6.71732720e+03 -7.48536840e+03 15 2.19681351e+04 -6.65486307e+03 1.63553168e+04 16 -7.84499552e+03 1.84445873e+04 1.73194750e+04 17 -4.99673306e+03 -7.11694640e+03 9.87434776e+03 18 1.70942053e+04 -9.91167894e+03 -1.75826266e+03 19 1.05613173e+04 -1.52533698e+04 4.24568941e+03 20 -1.84596143e+04 1.02404389e+04 2.22979174e+03 21 1.41440355e+04 -3.00167730e+03 1.38925247e+04 22 6.16840041e+02 2.61267612e+02 -5.95157045e+02 23 1.04852444e+02 -4.52870709e+02 5.25030284e+02 24 3.41153480e+03 -5.08793485e+03 9.58321304e+02 25 -1.28384301e+04 1.22209229e+04 -2.02609465e+03 26 1.53730624e+03 1.10577968e+03 1.62438717e+03 27 -9.18304736e+02 8.24256552e+03 1.65532929e+03 28 -3.49362330e+02 5.04721639e+02 3.69878543e+02 29 -2.89043590e+03 -5.14024128e+02 5.27346122e+03 30 3.03362818e+04 3.19199100e+03 -3.53742354e+04 31 3.64450555e+03 -7.85346904e+03 5.12809082e+03 32 -3.05829162e+04 7.55709904e+03 3.15238635e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Bk (Configuration in file "config-F-Bk.xyz") ----------------------------------------------------------------------------------------------------- Energy = 196289.71657744085 Forces: 1 -3.87602252e+03 -2.95758236e+03 -1.27393187e+03 2 -2.97218819e+04 7.08159953e+03 -2.73441925e+04 3 -4.12983361e+04 -1.48690052e+05 -1.44146554e+05 4 -1.46868839e+04 -1.00342433e+04 -9.30956021e+02 5 1.27919058e+04 -2.13350234e+04 -4.27214433e+03 6 4.16577813e+03 7.27972621e+03 -1.15916354e+04 7 5.38546199e+03 -8.54302014e+03 5.98410335e+03 8 7.63930113e+04 -5.25699867e+04 -2.83716715e+03 9 -4.28774335e+03 5.05789454e+03 -8.12984204e+03 10 3.77142427e+03 4.81397008e+04 -6.45635126e+04 11 -4.82767344e+04 6.53852394e+04 1.91993422e+04 12 -7.11579903e+04 1.22657626e+04 5.56083712e+04 13 4.53380239e+04 -7.44344513e+04 -4.19727571e+04 14 2.26031152e+04 1.90981910e+03 -1.44672342e+04 15 -1.66322883e+04 1.77222160e+05 -2.05224437e+05 16 1.46011773e+03 3.34861197e+04 4.99431470e+04 17 -6.98396254e+03 -2.19250362e+04 -1.57026560e+04 18 1.32443468e+04 1.47236877e+05 1.54497159e+05 19 -2.32736372e+04 -2.78039762e+04 -2.92630617e+03 20 -2.41457795e+03 1.11358025e+04 2.20810430e+04 21 1.18188325e+04 -1.84789415e+04 -9.28440849e+02 22 4.30750338e+04 -1.82532299e+05 1.96783275e+05 23 8.26677351e+03 -3.76574173e+03 5.94017037e+03 24 2.07868106e+04 2.54962253e+04 1.36002756e+04 25 -1.12368076e+05 5.05182803e+03 -1.02288594e+05 26 6.10354153e+03 1.08006290e+04 -6.75619259e+03 27 1.14389480e+05 -2.17792517e+04 9.55065336e+04 28 -1.45239791e+04 2.23771193e+04 2.30114057e+04 29 -2.42056646e+04 4.79739351e+03 -1.78108928e+04 30 2.08438025e+03 2.94885567e+03 -7.00059595e+02 31 4.08834211e+04 -2.40821864e+04 2.17677157e+04 32 -1.88536811e+04 3.12590398e+04 9.94496363e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Bk (Configuration in file "config-T-Bk.xyz") ----------------------------------------------------------------------------------------------------- Energy = 196289.71657744085 Forces: 1 -3.87602252e+03 -2.95758236e+03 -1.27393187e+03 2 -2.97218819e+04 7.08159953e+03 -2.73441925e+04 3 -4.12983361e+04 -1.48690052e+05 -1.44146554e+05 4 -1.46868839e+04 -1.00342433e+04 -9.30956021e+02 5 1.27919058e+04 -2.13350234e+04 -4.27214433e+03 6 4.16577813e+03 7.27972621e+03 -1.15916354e+04 7 5.38546199e+03 -8.54302014e+03 5.98410335e+03 8 7.63930113e+04 -5.25699867e+04 -2.83716715e+03 9 -4.28774335e+03 5.05789454e+03 -8.12984204e+03 10 3.77142427e+03 4.81397008e+04 -6.45635126e+04 11 -4.82767344e+04 6.53852394e+04 1.91993422e+04 12 -7.11579903e+04 1.22657626e+04 5.56083712e+04 13 4.53380239e+04 -7.44344513e+04 -4.19727571e+04 14 2.26031152e+04 1.90981910e+03 -1.44672342e+04 15 -1.66322883e+04 1.77222160e+05 -2.05224437e+05 16 1.46011773e+03 3.34861197e+04 4.99431470e+04 17 -6.98396254e+03 -2.19250362e+04 -1.57026560e+04 18 1.32443468e+04 1.47236877e+05 1.54497159e+05 19 -2.32736372e+04 -2.78039762e+04 -2.92630617e+03 20 -2.41457795e+03 1.11358025e+04 2.20810430e+04 21 1.18188325e+04 -1.84789415e+04 -9.28440849e+02 22 4.30750338e+04 -1.82532299e+05 1.96783275e+05 23 8.26677351e+03 -3.76574173e+03 5.94017037e+03 24 2.07868106e+04 2.54962253e+04 1.36002756e+04 25 -1.12368076e+05 5.05182803e+03 -1.02288594e+05 26 6.10354153e+03 1.08006290e+04 -6.75619259e+03 27 1.14389480e+05 -2.17792517e+04 9.55065336e+04 28 -1.45239791e+04 2.23771193e+04 2.30114057e+04 29 -2.42056646e+04 4.79739351e+03 -1.78108928e+04 30 2.08438025e+03 2.94885567e+03 -7.00059595e+02 31 4.08834211e+04 -2.40821864e+04 2.17677157e+04 32 -1.88536811e+04 3.12590398e+04 9.94496363e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Br (Configuration in file "config-F-Br.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2166.3569289361517 Forces: 1 -6.20902917e+02 -3.06687472e+02 -5.58021871e+02 2 -9.67391246e+02 1.12096683e+03 -3.64483428e+02 3 9.86164061e+02 -5.03535909e+02 6.10546579e+02 4 -6.51887709e+02 5.78435692e+02 4.96514543e+01 5 1.10487834e+03 -1.07738860e+03 -1.33173334e+02 6 5.98540172e+01 -9.19841991e+02 -1.34053014e+03 7 3.19105861e+02 -4.48769987e+02 1.41179872e+02 8 -4.07309706e+02 4.42678176e+02 2.54440846e+02 9 -2.49975612e+01 -3.47317222e+01 -2.09634413e+01 10 -6.73487457e+02 4.10168992e+02 -1.25688561e+03 11 -3.88414201e+02 -4.95158210e+02 9.90746364e+01 12 -5.64748783e+02 2.09156502e+02 4.58902154e+02 13 9.26604163e+02 -1.00763705e+03 -6.61368237e+02 14 2.82458844e+01 2.56373863e+01 1.28176027e+00 15 1.87702561e+02 1.12736392e+03 1.07175288e+03 16 8.48941395e+02 9.04968749e+02 9.66969849e+02 17 -1.04633914e+02 -1.80207174e+02 6.31415854e+01 18 -1.12387038e+02 3.62855875e+02 -2.71231398e+02 19 -2.15507657e+03 -3.28671118e+02 2.36556857e+03 20 2.57580914e+01 -4.69865748e+02 4.93528841e+02 21 1.94998130e+03 -1.86744075e+02 -2.40563639e+03 22 5.27092766e+02 -3.63141652e+02 -3.32622169e+01 23 2.85827420e+02 -2.68355996e+01 3.64264290e+02 24 9.39955487e+02 -8.57553710e+02 1.54040962e+02 25 -1.34465256e+02 -1.38265534e+01 -7.16500964e+02 26 -3.17588021e+02 1.02448475e+02 2.54446408e+02 27 -1.10365137e+03 6.92432936e+02 1.01370359e+02 28 -6.47320938e+01 4.78652038e+02 2.34470419e+02 29 -3.73449603e+02 3.68846384e+02 -1.57949376e+02 30 2.56923026e+01 2.90683414e+01 -3.59007950e+01 31 1.81897529e+02 4.30114542e+01 1.31575424e+02 32 2.67422270e+02 3.23904818e+02 1.39700320e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Br (Configuration in file "config-T-Br.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2166.3569289361517 Forces: 1 -6.20902917e+02 -3.06687472e+02 -5.58021871e+02 2 -9.67391246e+02 1.12096683e+03 -3.64483428e+02 3 9.86164061e+02 -5.03535909e+02 6.10546579e+02 4 -6.51887709e+02 5.78435692e+02 4.96514543e+01 5 1.10487834e+03 -1.07738860e+03 -1.33173334e+02 6 5.98540172e+01 -9.19841991e+02 -1.34053014e+03 7 3.19105861e+02 -4.48769987e+02 1.41179872e+02 8 -4.07309706e+02 4.42678176e+02 2.54440846e+02 9 -2.49975612e+01 -3.47317222e+01 -2.09634413e+01 10 -6.73487457e+02 4.10168992e+02 -1.25688561e+03 11 -3.88414201e+02 -4.95158210e+02 9.90746364e+01 12 -5.64748783e+02 2.09156502e+02 4.58902154e+02 13 9.26604163e+02 -1.00763705e+03 -6.61368237e+02 14 2.82458844e+01 2.56373863e+01 1.28176027e+00 15 1.87702561e+02 1.12736392e+03 1.07175288e+03 16 8.48941395e+02 9.04968749e+02 9.66969849e+02 17 -1.04633914e+02 -1.80207174e+02 6.31415854e+01 18 -1.12387038e+02 3.62855875e+02 -2.71231398e+02 19 -2.15507657e+03 -3.28671118e+02 2.36556857e+03 20 2.57580914e+01 -4.69865748e+02 4.93528841e+02 21 1.94998130e+03 -1.86744075e+02 -2.40563639e+03 22 5.27092766e+02 -3.63141652e+02 -3.32622169e+01 23 2.85827420e+02 -2.68355996e+01 3.64264290e+02 24 9.39955487e+02 -8.57553710e+02 1.54040962e+02 25 -1.34465256e+02 -1.38265534e+01 -7.16500964e+02 26 -3.17588021e+02 1.02448475e+02 2.54446408e+02 27 -1.10365137e+03 6.92432936e+02 1.01370359e+02 28 -6.47320938e+01 4.78652038e+02 2.34470419e+02 29 -3.73449603e+02 3.68846384e+02 -1.57949376e+02 30 2.56923026e+01 2.90683414e+01 -3.59007950e+01 31 1.81897529e+02 4.30114542e+01 1.31575424e+02 32 2.67422270e+02 3.23904818e+02 1.39700320e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = C (Configuration in file "config-F-C.xyz") ----------------------------------------------------------------------------------------------------- Energy = -219.98279056053994 Forces: 1 4.82899336e+00 6.51555837e+00 7.55282827e+00 2 5.78795283e+00 7.74727448e+00 1.63089745e+01 3 -3.58429581e+00 1.08780563e+01 9.30228214e+00 4 1.03170663e+01 5.06295574e+00 -8.78668546e+00 5 1.67531007e+00 1.19510986e+01 7.78440276e+00 6 -9.74764381e+00 -1.98990097e-01 6.58572708e+00 7 -1.25658415e+01 7.81453775e+00 7.50747373e+00 8 -7.76901569e+00 1.15441986e+01 -3.27961344e+00 9 1.24341717e+01 -3.76972315e+00 1.42461398e+01 10 4.56526219e+00 -1.67518572e+01 1.17792761e+01 11 8.51018143e+00 -4.52996453e+00 -7.42048402e+00 12 8.87124168e+00 -1.26945154e+01 9.91573171e-01 13 -9.63930468e+00 -8.95239262e-01 1.76502764e+01 14 -7.05331876e+00 -9.45001692e+00 1.02775199e+01 15 -1.15532525e+01 7.57496538e+00 -3.30271762e+00 16 -3.68984725e-01 -1.52685865e+01 2.94294042e+00 17 1.75601054e+01 1.06265345e+01 -3.81681125e+00 18 4.49875364e+00 -4.80619676e+00 1.01179325e+01 19 1.24969700e+00 1.58414806e+01 -1.66932084e+01 20 8.89430145e+00 2.42806486e+00 -8.48421984e+00 21 8.95260424e-01 1.18013478e+01 -4.18181069e+00 22 -9.93358715e+00 -5.60323207e+00 -3.27573098e+00 23 -3.44676356e+00 2.94590884e+00 -4.64434357e+00 24 -5.78906283e+00 -7.89850676e+00 -1.45459560e+01 25 8.23333214e+00 6.08507159e+00 5.23438632e+00 26 2.66000160e+00 -1.39450363e+01 -5.91328628e+00 27 -3.03369659e-01 -4.12746035e-01 -1.70676611e+01 28 4.66703517e+00 -8.99047328e+00 -1.06276324e+01 29 -1.11479298e+01 -3.80851007e+00 -3.87782092e+00 30 -8.20234110e+00 -4.66270952e+00 -3.53513422e+00 31 -7.42480933e+00 3.50428791e+00 -4.84735467e+00 32 2.88085464e+00 -8.63503766e+00 -3.98126222e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = C (Configuration in file "config-T-C.xyz") ----------------------------------------------------------------------------------------------------- Energy = -219.98279056053994 Forces: 1 4.82899336e+00 6.51555837e+00 7.55282827e+00 2 5.78795283e+00 7.74727448e+00 1.63089745e+01 3 -3.58429581e+00 1.08780563e+01 9.30228214e+00 4 1.03170663e+01 5.06295574e+00 -8.78668546e+00 5 1.67531007e+00 1.19510986e+01 7.78440276e+00 6 -9.74764381e+00 -1.98990097e-01 6.58572708e+00 7 -1.25658415e+01 7.81453775e+00 7.50747373e+00 8 -7.76901569e+00 1.15441986e+01 -3.27961344e+00 9 1.24341717e+01 -3.76972315e+00 1.42461398e+01 10 4.56526219e+00 -1.67518572e+01 1.17792761e+01 11 8.51018143e+00 -4.52996453e+00 -7.42048402e+00 12 8.87124168e+00 -1.26945154e+01 9.91573171e-01 13 -9.63930468e+00 -8.95239262e-01 1.76502764e+01 14 -7.05331876e+00 -9.45001692e+00 1.02775199e+01 15 -1.15532525e+01 7.57496538e+00 -3.30271762e+00 16 -3.68984725e-01 -1.52685865e+01 2.94294042e+00 17 1.75601054e+01 1.06265345e+01 -3.81681125e+00 18 4.49875364e+00 -4.80619676e+00 1.01179325e+01 19 1.24969700e+00 1.58414806e+01 -1.66932084e+01 20 8.89430145e+00 2.42806486e+00 -8.48421984e+00 21 8.95260424e-01 1.18013478e+01 -4.18181069e+00 22 -9.93358715e+00 -5.60323207e+00 -3.27573098e+00 23 -3.44676356e+00 2.94590884e+00 -4.64434357e+00 24 -5.78906283e+00 -7.89850676e+00 -1.45459560e+01 25 8.23333214e+00 6.08507159e+00 5.23438632e+00 26 2.66000160e+00 -1.39450363e+01 -5.91328628e+00 27 -3.03369659e-01 -4.12746035e-01 -1.70676611e+01 28 4.66703517e+00 -8.99047328e+00 -1.06276324e+01 29 -1.11479298e+01 -3.80851007e+00 -3.87782092e+00 30 -8.20234110e+00 -4.66270952e+00 -3.53513422e+00 31 -7.42480933e+00 3.50428791e+00 -4.84735467e+00 32 2.88085464e+00 -8.63503766e+00 -3.98126222e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ca (Configuration in file "config-F-Ca.xyz") ----------------------------------------------------------------------------------------------------- Energy = 23431.512770161386 Forces: 1 -5.46934017e+02 -3.18766595e+02 -2.49415881e+02 2 -3.25863923e+03 1.99081259e+03 -1.76767360e+03 3 -6.96299889e+03 -2.83967940e+03 -3.32856468e+03 4 -2.66077030e+03 -9.45053035e+03 -8.25722121e+03 5 3.35462233e+03 -2.26583306e+03 -3.18082065e+03 6 1.39753014e+03 8.00830607e+03 -7.92004444e+03 7 4.00170761e+02 -7.97190575e+03 8.48328018e+03 8 3.28748028e+03 -6.83778419e+03 -4.89712044e+03 9 -4.31883289e+02 1.55438243e+02 -1.03135474e+03 10 -1.66221439e+02 6.17559467e+02 -9.82350865e+02 11 -3.05218410e+03 -5.54583794e+03 -3.23032965e+03 12 -4.39341542e+03 2.77347274e+03 -4.29942023e+03 13 -1.34268928e+03 1.74776376e+03 -6.35619410e+03 14 1.62531158e+02 4.92277226e+02 -4.83383092e+02 15 3.87651578e+03 5.06290442e+02 1.76854047e+03 16 3.66997410e+03 5.45388367e+03 4.17825588e+02 17 -1.27163310e+03 -4.83419782e+03 -3.41167416e+03 18 -1.05642763e+04 9.32912778e+03 2.89475992e+03 19 1.81098208e+01 -7.32213739e+02 9.21903973e+02 20 3.54188929e+02 4.40795094e+03 4.02505842e+03 21 1.25198614e+04 -1.02712090e+04 5.65374544e+03 22 1.82116687e+03 -9.95673837e+02 -1.26382863e+03 23 2.40666149e+03 -2.31711170e+03 3.20232250e+02 24 -2.84239759e+03 1.91514540e+03 1.12710301e+03 25 -1.32498584e+03 5.25665297e+03 8.02086917e+03 26 4.14633782e+03 7.23604476e+03 1.12517217e+03 27 4.66639561e+03 -7.56274034e+03 4.09825793e+03 28 -6.28912924e+03 4.75939027e+03 4.53183340e+03 29 1.28216971e+03 4.98733248e+03 5.29757669e+03 30 2.70153296e+03 2.93378152e+03 -5.02657705e+03 31 3.53286017e+03 -4.74140832e+03 4.18026212e+03 32 -4.48995137e+03 4.11366167e+03 2.81955266e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ca (Configuration in file "config-T-Ca.xyz") ----------------------------------------------------------------------------------------------------- Energy = 23431.512770161386 Forces: 1 -5.46934017e+02 -3.18766595e+02 -2.49415881e+02 2 -3.25863923e+03 1.99081259e+03 -1.76767360e+03 3 -6.96299889e+03 -2.83967940e+03 -3.32856468e+03 4 -2.66077030e+03 -9.45053035e+03 -8.25722121e+03 5 3.35462233e+03 -2.26583306e+03 -3.18082065e+03 6 1.39753014e+03 8.00830607e+03 -7.92004444e+03 7 4.00170761e+02 -7.97190575e+03 8.48328018e+03 8 3.28748028e+03 -6.83778419e+03 -4.89712044e+03 9 -4.31883289e+02 1.55438243e+02 -1.03135474e+03 10 -1.66221439e+02 6.17559467e+02 -9.82350865e+02 11 -3.05218410e+03 -5.54583794e+03 -3.23032965e+03 12 -4.39341542e+03 2.77347274e+03 -4.29942023e+03 13 -1.34268928e+03 1.74776376e+03 -6.35619410e+03 14 1.62531158e+02 4.92277226e+02 -4.83383092e+02 15 3.87651578e+03 5.06290442e+02 1.76854047e+03 16 3.66997410e+03 5.45388367e+03 4.17825588e+02 17 -1.27163310e+03 -4.83419782e+03 -3.41167416e+03 18 -1.05642763e+04 9.32912778e+03 2.89475992e+03 19 1.81098208e+01 -7.32213739e+02 9.21903973e+02 20 3.54188929e+02 4.40795094e+03 4.02505842e+03 21 1.25198614e+04 -1.02712090e+04 5.65374544e+03 22 1.82116687e+03 -9.95673837e+02 -1.26382863e+03 23 2.40666149e+03 -2.31711170e+03 3.20232250e+02 24 -2.84239759e+03 1.91514540e+03 1.12710301e+03 25 -1.32498584e+03 5.25665297e+03 8.02086917e+03 26 4.14633782e+03 7.23604476e+03 1.12517217e+03 27 4.66639561e+03 -7.56274034e+03 4.09825793e+03 28 -6.28912924e+03 4.75939027e+03 4.53183340e+03 29 1.28216971e+03 4.98733248e+03 5.29757669e+03 30 2.70153296e+03 2.93378152e+03 -5.02657705e+03 31 3.53286017e+03 -4.74140832e+03 4.18026212e+03 32 -4.48995137e+03 4.11366167e+03 2.81955266e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cd (Configuration in file "config-F-Cd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 603.201339602365 Forces: 1 -3.22927359e+01 -8.90604209e+00 -2.60979637e+01 2 -2.23327733e+02 -9.39821235e+02 -9.34555512e+02 3 -4.48620693e+01 -5.22482254e+01 4.71869222e+01 4 -3.31985539e+01 2.53642346e+00 -3.86096827e+01 5 3.10697209e+01 -9.39983701e+01 -1.14826143e+02 6 2.33286675e+01 7.98366230e+00 -1.98288165e+01 7 1.28746261e+02 -5.18117381e+01 -2.84544225e+01 8 1.06663837e+02 8.09565484e+01 1.94499970e+02 9 -2.87126993e+02 -1.45394212e+02 7.51457558e+00 10 2.66983105e+02 1.53253559e+02 -5.14988599e+01 11 -1.95078210e+02 7.89785136e+02 8.74472550e+02 12 -1.14894667e+01 1.86361569e+01 1.09435543e+01 13 2.82091279e+02 2.31204514e+02 -9.09786186e+01 14 8.51383650e+00 2.28523560e+01 -2.72563693e+01 15 1.27584177e+01 -2.01760701e+01 6.40275062e+00 16 -6.11112060e+00 1.50892924e+01 1.16330244e+01 17 -1.78675697e+01 -2.63238269e+01 1.41805871e+00 18 1.93483681e+02 -1.68664831e+02 -1.12687921e+02 19 -1.49467024e+02 -3.34863532e+02 1.29455733e+01 20 -4.08443316e+01 -4.16533460e+01 1.07131220e+02 21 -4.67545367e+01 -3.16501062e+01 4.44904763e+01 22 6.49718805e+00 -1.92822506e+00 4.86466630e+00 23 3.65306413e+00 -2.74083835e+00 1.30655859e+00 24 2.18153281e+02 2.04603024e+02 1.17029873e+02 25 -2.16563175e+02 3.40830616e+02 -5.76944849e+01 26 2.79037083e+01 6.10747905e+01 -6.47063983e+01 27 -2.65248459e+01 -1.83794860e+01 9.51444326e+01 28 -6.07384789e+01 1.48390108e+01 5.80717707e+01 29 6.20466164e+01 -3.72944252e+01 -6.26297222e+01 30 1.01103666e+02 4.62798723e+01 -1.19070857e+02 31 8.99838231e+01 -1.06099305e+02 2.68904379e+01 32 -1.70733307e+02 9.20288543e+01 1.26949357e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cd (Configuration in file "config-T-Cd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 603.201339602365 Forces: 1 -3.22927359e+01 -8.90604209e+00 -2.60979637e+01 2 -2.23327733e+02 -9.39821235e+02 -9.34555512e+02 3 -4.48620693e+01 -5.22482254e+01 4.71869222e+01 4 -3.31985539e+01 2.53642346e+00 -3.86096827e+01 5 3.10697209e+01 -9.39983701e+01 -1.14826143e+02 6 2.33286675e+01 7.98366230e+00 -1.98288165e+01 7 1.28746261e+02 -5.18117381e+01 -2.84544225e+01 8 1.06663837e+02 8.09565484e+01 1.94499970e+02 9 -2.87126993e+02 -1.45394212e+02 7.51457558e+00 10 2.66983105e+02 1.53253559e+02 -5.14988599e+01 11 -1.95078210e+02 7.89785136e+02 8.74472550e+02 12 -1.14894667e+01 1.86361569e+01 1.09435543e+01 13 2.82091279e+02 2.31204514e+02 -9.09786186e+01 14 8.51383650e+00 2.28523560e+01 -2.72563693e+01 15 1.27584177e+01 -2.01760701e+01 6.40275062e+00 16 -6.11112060e+00 1.50892924e+01 1.16330244e+01 17 -1.78675697e+01 -2.63238269e+01 1.41805871e+00 18 1.93483681e+02 -1.68664831e+02 -1.12687921e+02 19 -1.49467024e+02 -3.34863532e+02 1.29455733e+01 20 -4.08443316e+01 -4.16533460e+01 1.07131220e+02 21 -4.67545367e+01 -3.16501062e+01 4.44904763e+01 22 6.49718805e+00 -1.92822506e+00 4.86466630e+00 23 3.65306413e+00 -2.74083835e+00 1.30655859e+00 24 2.18153281e+02 2.04603024e+02 1.17029873e+02 25 -2.16563175e+02 3.40830616e+02 -5.76944849e+01 26 2.79037083e+01 6.10747905e+01 -6.47063983e+01 27 -2.65248459e+01 -1.83794860e+01 9.51444326e+01 28 -6.07384789e+01 1.48390108e+01 5.80717707e+01 29 6.20466164e+01 -3.72944252e+01 -6.26297222e+01 30 1.01103666e+02 4.62798723e+01 -1.19070857e+02 31 8.99838231e+01 -1.06099305e+02 2.68904379e+01 32 -1.70733307e+02 9.20288543e+01 1.26949357e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ce (Configuration in file "config-F-Ce.xyz") ----------------------------------------------------------------------------------------------------- Energy = 3324898.9276203294 Forces: 1 -1.20291415e+06 -1.43682100e+06 2.28063924e+05 2 1.14600838e+06 1.40238545e+06 -4.07607670e+05 3 3.27012162e+05 -5.42445066e+05 -4.67981696e+05 4 -7.39180096e+05 -4.15773032e+05 -2.80277139e+05 5 -9.84948136e+04 -5.27658608e+04 -1.14811986e+05 6 1.88597643e+05 -1.20825875e+05 -7.62131145e+04 7 1.15677108e+05 -2.55549551e+04 8.65776726e+04 8 -3.19376119e+05 -1.15549422e+06 1.12971653e+06 9 -1.19832297e+06 -1.00248883e+06 -3.13670174e+04 10 1.11597076e+06 1.12503408e+06 -2.61863287e+05 11 6.99196966e+05 3.74453616e+05 4.01391700e+04 12 -7.92492683e+04 1.41741989e+05 -4.21902269e+04 13 -1.25369442e+05 1.03999712e+06 -1.24590024e+06 14 1.69180493e+05 2.22403524e+05 -1.37497017e+05 15 3.51765957e+05 -1.90831230e+05 1.53425552e+05 16 -3.05976609e+05 3.29743971e+05 -2.79416060e+05 17 -6.23418149e+06 -5.14933130e+06 7.71070145e+05 18 6.01234262e+06 5.54247168e+06 -1.77970694e+05 19 -1.73618403e+06 -1.72237801e+06 4.33072911e+05 20 -8.17733694e+04 6.30512554e+03 6.49942886e+04 21 2.05570275e+05 -3.73419683e+05 -4.79715585e+05 22 5.93762849e+04 3.61591413e+05 -3.04982167e+05 23 1.16528685e+05 -3.86871459e+05 3.54077957e+05 24 1.80399777e+06 1.56338404e+06 2.22071380e+05 25 -1.91862764e+05 1.87935056e+04 2.18283120e+05 26 -4.55838723e+05 4.20953791e+05 -1.10121650e+04 27 -3.77972732e+05 2.65887504e+05 2.26295460e+05 28 -1.74147167e+04 1.06901382e+04 2.39972422e+04 29 4.67363353e+05 -6.33751726e+05 -1.69053649e+05 30 2.31268064e+05 1.29019141e+05 1.66170187e+05 31 1.10018486e+05 -5.50805833e+04 5.90653274e+04 32 4.42362819e+04 3.08976742e+05 3.10838846e+05 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ce (Configuration in file "config-T-Ce.xyz") ----------------------------------------------------------------------------------------------------- Energy = 3324898.9276203294 Forces: 1 -1.20291415e+06 -1.43682100e+06 2.28063924e+05 2 1.14600838e+06 1.40238545e+06 -4.07607670e+05 3 3.27012162e+05 -5.42445066e+05 -4.67981696e+05 4 -7.39180096e+05 -4.15773032e+05 -2.80277139e+05 5 -9.84948136e+04 -5.27658608e+04 -1.14811986e+05 6 1.88597643e+05 -1.20825875e+05 -7.62131145e+04 7 1.15677108e+05 -2.55549551e+04 8.65776726e+04 8 -3.19376119e+05 -1.15549422e+06 1.12971653e+06 9 -1.19832297e+06 -1.00248883e+06 -3.13670174e+04 10 1.11597076e+06 1.12503408e+06 -2.61863287e+05 11 6.99196966e+05 3.74453616e+05 4.01391700e+04 12 -7.92492683e+04 1.41741989e+05 -4.21902269e+04 13 -1.25369442e+05 1.03999712e+06 -1.24590024e+06 14 1.69180493e+05 2.22403524e+05 -1.37497017e+05 15 3.51765957e+05 -1.90831230e+05 1.53425552e+05 16 -3.05976609e+05 3.29743971e+05 -2.79416060e+05 17 -6.23418149e+06 -5.14933130e+06 7.71070145e+05 18 6.01234262e+06 5.54247168e+06 -1.77970694e+05 19 -1.73618403e+06 -1.72237801e+06 4.33072911e+05 20 -8.17733694e+04 6.30512554e+03 6.49942886e+04 21 2.05570275e+05 -3.73419683e+05 -4.79715585e+05 22 5.93762849e+04 3.61591413e+05 -3.04982167e+05 23 1.16528685e+05 -3.86871459e+05 3.54077957e+05 24 1.80399777e+06 1.56338404e+06 2.22071380e+05 25 -1.91862764e+05 1.87935056e+04 2.18283120e+05 26 -4.55838723e+05 4.20953791e+05 -1.10121650e+04 27 -3.77972732e+05 2.65887504e+05 2.26295460e+05 28 -1.74147167e+04 1.06901382e+04 2.39972422e+04 29 4.67363353e+05 -6.33751726e+05 -1.69053649e+05 30 2.31268064e+05 1.29019141e+05 1.66170187e+05 31 1.10018486e+05 -5.50805833e+04 5.90653274e+04 32 4.42362819e+04 3.08976742e+05 3.10838846e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cf (Configuration in file "config-F-Cf.xyz") ----------------------------------------------------------------------------------------------------- Energy = 66863.06285467921 Forces: 1 -1.38790610e+04 -1.24213660e+04 -4.26436468e+03 2 1.13318957e+04 1.35782268e+04 -2.42838158e+03 3 -2.34327895e+04 -2.55675969e+04 -2.50847937e+04 4 -3.12682910e+03 7.12378283e+00 4.69863724e+02 5 7.61405989e+03 -8.77887006e+03 -1.30328122e+04 6 2.19721635e+03 -1.46001027e+03 -5.79670995e+03 7 9.93259838e+02 -2.09356953e+03 1.06198808e+03 8 8.81135755e+03 6.84162328e+03 6.25822512e+01 9 -5.91831007e+03 -7.07795104e+03 -6.58614859e+03 10 1.87938528e+04 9.75295784e+03 -2.40037070e+04 11 -9.25424849e+03 -3.77244770e+03 1.12569106e+04 12 -2.09574881e+04 2.29877148e+03 2.38708057e+04 13 9.28029426e+03 -9.72087964e+03 -2.00212020e+04 14 2.93201088e+03 3.09333963e+03 -2.57918147e+03 15 3.60259755e+03 5.76188751e+02 4.39807580e+03 16 1.69759933e+03 1.52582826e+04 9.85740187e+03 17 -2.49320147e+03 -1.09510120e+03 -1.42748896e+03 18 -3.15165849e+03 2.85340761e+04 3.16458716e+04 19 4.27334441e+03 -5.22623900e+03 1.91238993e+03 20 -1.53322616e+04 -8.53522921e+03 1.40960101e+03 21 1.25557422e+04 -7.82768558e+03 1.10237201e+04 22 5.84348083e+03 -4.67929712e+03 -2.34794969e+04 23 1.16841912e+04 -2.09586594e+04 7.57885408e+03 24 -1.58476679e+04 8.65635786e+03 3.94791661e+03 25 -9.00675175e+03 -1.13192497e+05 -9.40487678e+04 26 1.91607104e+03 1.61259038e+03 -2.09950195e+02 27 1.32324340e+04 1.25661626e+04 8.46188932e+02 28 5.29550442e+03 1.13407502e+05 9.46145022e+04 29 -5.85411328e+03 -8.34181587e+03 2.29582938e+03 30 6.96482922e+03 7.46259567e+03 1.96727594e+02 31 6.35081729e+01 1.66964513e+04 1.42649734e+04 32 -8.28868908e+02 4.06964822e+02 2.24880214e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cf (Configuration in file "config-T-Cf.xyz") ----------------------------------------------------------------------------------------------------- Energy = 66863.06285467921 Forces: 1 -1.38790610e+04 -1.24213660e+04 -4.26436468e+03 2 1.13318957e+04 1.35782268e+04 -2.42838158e+03 3 -2.34327895e+04 -2.55675969e+04 -2.50847937e+04 4 -3.12682910e+03 7.12378283e+00 4.69863724e+02 5 7.61405989e+03 -8.77887006e+03 -1.30328122e+04 6 2.19721635e+03 -1.46001027e+03 -5.79670995e+03 7 9.93259838e+02 -2.09356953e+03 1.06198808e+03 8 8.81135755e+03 6.84162328e+03 6.25822512e+01 9 -5.91831007e+03 -7.07795104e+03 -6.58614859e+03 10 1.87938528e+04 9.75295784e+03 -2.40037070e+04 11 -9.25424849e+03 -3.77244770e+03 1.12569106e+04 12 -2.09574881e+04 2.29877148e+03 2.38708057e+04 13 9.28029426e+03 -9.72087964e+03 -2.00212020e+04 14 2.93201088e+03 3.09333963e+03 -2.57918147e+03 15 3.60259755e+03 5.76188751e+02 4.39807580e+03 16 1.69759933e+03 1.52582826e+04 9.85740187e+03 17 -2.49320147e+03 -1.09510120e+03 -1.42748896e+03 18 -3.15165849e+03 2.85340761e+04 3.16458716e+04 19 4.27334441e+03 -5.22623900e+03 1.91238993e+03 20 -1.53322616e+04 -8.53522921e+03 1.40960101e+03 21 1.25557422e+04 -7.82768558e+03 1.10237201e+04 22 5.84348083e+03 -4.67929712e+03 -2.34794969e+04 23 1.16841912e+04 -2.09586594e+04 7.57885408e+03 24 -1.58476679e+04 8.65635786e+03 3.94791661e+03 25 -9.00675175e+03 -1.13192497e+05 -9.40487678e+04 26 1.91607104e+03 1.61259038e+03 -2.09950195e+02 27 1.32324340e+04 1.25661626e+04 8.46188932e+02 28 5.29550442e+03 1.13407502e+05 9.46145022e+04 29 -5.85411328e+03 -8.34181587e+03 2.29582938e+03 30 6.96482922e+03 7.46259567e+03 1.96727594e+02 31 6.35081729e+01 1.66964513e+04 1.42649734e+04 32 -8.28868908e+02 4.06964822e+02 2.24880214e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cl (Configuration in file "config-F-Cl.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1345.6704391440169 Forces: 1 -1.02641197e+02 -2.03040562e+02 -2.17591087e+02 2 3.26289837e+02 1.22605948e+02 -2.65137785e+02 3 -3.20233196e+02 -1.27589611e+02 3.80765284e+02 4 -2.19392368e+02 2.73958037e+01 4.97781885e+02 5 -5.91954417e+01 -1.62966653e+02 -5.35258790e+02 6 6.03465210e+02 1.67411062e+02 -3.37185136e+02 7 2.96217776e+01 -9.29018301e+01 8.10041823e+01 8 -4.06520985e+02 8.29532260e+01 4.02382955e+02 9 -5.41057195e+01 -1.86983070e+02 -1.74457310e+02 10 3.50177614e+03 2.28804672e+02 -1.98044754e+03 11 1.57114324e+02 -1.81208469e+02 1.18339932e+02 12 -3.53072255e+03 1.66910454e+02 2.05500777e+03 13 -1.40352912e+01 2.49552981e+01 -2.21248622e+01 14 1.12888704e+01 -2.59414246e+00 -6.47545346e+00 15 1.71267054e+02 8.25766322e+01 -1.89167596e+01 16 -2.29495413e+03 3.83337536e+02 -2.27431277e+03 17 1.11751424e+01 1.68129758e+01 -5.51083517e+00 18 -7.57432436e+01 -1.67282243e+02 -2.42680610e+02 19 -3.25124725e+01 -3.47494301e+01 -4.40923245e+00 20 -4.18363712e+00 -4.76051644e+00 7.53468777e+00 21 -5.38097761e+01 1.23361334e+01 2.65974399e+01 22 -1.63986547e+02 -2.16862768e+03 -2.46347674e+03 23 3.73348062e+00 6.29692847e+00 1.60705711e+01 24 2.70127704e+03 -2.41117016e+03 3.78466717e+01 25 -8.59920086e+00 -2.84934027e+01 -6.90052956e+00 26 8.54644323e+00 2.50126387e+00 4.84673161e+00 27 -2.69099306e+03 2.51534479e+03 2.91638741e+02 28 1.01987089e+01 1.28553922e+01 1.37016040e+01 29 -1.46517050e+01 -1.34054112e+02 -2.74473512e+02 30 2.35612428e+03 -2.51019892e+02 2.21241061e+03 31 1.57061856e+02 2.17128456e+03 2.44890114e+03 32 -2.65965074e+00 1.33059092e+02 2.34528748e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cl (Configuration in file "config-T-Cl.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1345.6704391440169 Forces: 1 -1.02641197e+02 -2.03040562e+02 -2.17591087e+02 2 3.26289837e+02 1.22605948e+02 -2.65137785e+02 3 -3.20233196e+02 -1.27589611e+02 3.80765284e+02 4 -2.19392368e+02 2.73958037e+01 4.97781885e+02 5 -5.91954417e+01 -1.62966653e+02 -5.35258790e+02 6 6.03465210e+02 1.67411062e+02 -3.37185136e+02 7 2.96217776e+01 -9.29018301e+01 8.10041823e+01 8 -4.06520985e+02 8.29532260e+01 4.02382955e+02 9 -5.41057195e+01 -1.86983070e+02 -1.74457310e+02 10 3.50177614e+03 2.28804672e+02 -1.98044754e+03 11 1.57114324e+02 -1.81208469e+02 1.18339932e+02 12 -3.53072255e+03 1.66910454e+02 2.05500777e+03 13 -1.40352912e+01 2.49552981e+01 -2.21248622e+01 14 1.12888704e+01 -2.59414246e+00 -6.47545346e+00 15 1.71267054e+02 8.25766322e+01 -1.89167596e+01 16 -2.29495413e+03 3.83337536e+02 -2.27431277e+03 17 1.11751424e+01 1.68129758e+01 -5.51083517e+00 18 -7.57432436e+01 -1.67282243e+02 -2.42680610e+02 19 -3.25124725e+01 -3.47494301e+01 -4.40923245e+00 20 -4.18363712e+00 -4.76051644e+00 7.53468777e+00 21 -5.38097761e+01 1.23361334e+01 2.65974399e+01 22 -1.63986547e+02 -2.16862768e+03 -2.46347674e+03 23 3.73348062e+00 6.29692847e+00 1.60705711e+01 24 2.70127704e+03 -2.41117016e+03 3.78466717e+01 25 -8.59920086e+00 -2.84934027e+01 -6.90052956e+00 26 8.54644323e+00 2.50126387e+00 4.84673161e+00 27 -2.69099306e+03 2.51534479e+03 2.91638741e+02 28 1.01987089e+01 1.28553922e+01 1.37016040e+01 29 -1.46517050e+01 -1.34054112e+02 -2.74473512e+02 30 2.35612428e+03 -2.51019892e+02 2.21241061e+03 31 1.57061856e+02 2.17128456e+03 2.44890114e+03 32 -2.65965074e+00 1.33059092e+02 2.34528748e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cm (Configuration in file "config-F-Cm.xyz") ----------------------------------------------------------------------------------------------------- Energy = 345460.7696724455 Forces: 1 -1.92067880e+03 -3.35733746e+03 -3.67591440e+03 2 1.94690923e+04 -2.05255005e+04 -5.61278005e+03 3 7.51700268e+03 -2.13884562e+04 -2.14247592e+04 4 -1.40281385e+04 1.22166026e+03 -8.10367058e+03 5 1.35965444e+03 -1.69275291e+03 -2.66751570e+03 6 2.72496538e+04 -1.11549877e+04 -3.19669299e+04 7 4.07590155e+04 -8.54642393e+04 -2.17322273e+04 8 -1.63143578e+05 -8.96908280e+04 -2.46723713e+04 9 -4.11554660e+04 -4.25882081e+03 -2.42777230e+04 10 2.14600804e+04 6.41814740e+04 -7.80580121e+04 11 2.40822313e+05 -2.61436521e+05 3.73956739e+04 12 -2.75282663e+05 2.37965679e+05 6.38778447e+04 13 2.50370753e+04 -3.05347970e+04 -3.88337026e+04 14 1.62848771e+03 1.52359818e+03 -1.06235270e+03 15 1.00779283e+05 1.39208357e+05 -1.41565752e+04 16 1.52945734e+04 2.59718958e+04 1.55791067e+04 17 -2.78351183e+05 -2.19137917e+05 9.43064152e+04 18 2.29317687e+05 2.57569670e+05 -2.23235949e+05 19 -8.18389509e+04 -9.27965618e+04 1.78164822e+05 20 -7.20792045e+04 -1.01058661e+05 1.40564876e+05 21 6.99995769e+04 -3.04039583e+04 -8.71640981e+04 22 1.75551026e+05 -8.80890365e+04 2.71137978e+04 23 9.15369349e+03 -5.92135976e+03 8.42161106e+02 24 6.12823382e+04 5.56456173e+04 4.64497724e+04 25 -3.90593310e+04 6.53876382e+04 -9.46541383e+04 26 -1.02666800e+04 1.70107004e+04 3.66768613e+03 27 7.60462047e+04 6.65772147e+04 1.58942684e+04 28 -1.42139499e+03 1.42862653e+03 8.69860276e+02 29 -1.63391993e+05 1.15114158e+05 3.01552166e+04 30 7.05996342e+03 5.12435970e+03 -6.82287088e+03 31 1.08679976e+05 -9.53696905e+04 2.10393967e+04 32 -9.65274362e+04 1.08350776e+05 1.22006919e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cm (Configuration in file "config-T-Cm.xyz") ----------------------------------------------------------------------------------------------------- Energy = 345460.7696724455 Forces: 1 -1.92067880e+03 -3.35733746e+03 -3.67591440e+03 2 1.94690923e+04 -2.05255005e+04 -5.61278005e+03 3 7.51700268e+03 -2.13884562e+04 -2.14247592e+04 4 -1.40281385e+04 1.22166026e+03 -8.10367058e+03 5 1.35965444e+03 -1.69275291e+03 -2.66751570e+03 6 2.72496538e+04 -1.11549877e+04 -3.19669299e+04 7 4.07590155e+04 -8.54642393e+04 -2.17322273e+04 8 -1.63143578e+05 -8.96908280e+04 -2.46723713e+04 9 -4.11554660e+04 -4.25882081e+03 -2.42777230e+04 10 2.14600804e+04 6.41814740e+04 -7.80580121e+04 11 2.40822313e+05 -2.61436521e+05 3.73956739e+04 12 -2.75282663e+05 2.37965679e+05 6.38778447e+04 13 2.50370753e+04 -3.05347970e+04 -3.88337026e+04 14 1.62848771e+03 1.52359818e+03 -1.06235270e+03 15 1.00779283e+05 1.39208357e+05 -1.41565752e+04 16 1.52945734e+04 2.59718958e+04 1.55791067e+04 17 -2.78351183e+05 -2.19137917e+05 9.43064152e+04 18 2.29317687e+05 2.57569670e+05 -2.23235949e+05 19 -8.18389509e+04 -9.27965618e+04 1.78164822e+05 20 -7.20792045e+04 -1.01058661e+05 1.40564876e+05 21 6.99995769e+04 -3.04039583e+04 -8.71640981e+04 22 1.75551026e+05 -8.80890365e+04 2.71137978e+04 23 9.15369349e+03 -5.92135976e+03 8.42161106e+02 24 6.12823382e+04 5.56456173e+04 4.64497724e+04 25 -3.90593310e+04 6.53876382e+04 -9.46541383e+04 26 -1.02666800e+04 1.70107004e+04 3.66768613e+03 27 7.60462047e+04 6.65772147e+04 1.58942684e+04 28 -1.42139499e+03 1.42862653e+03 8.69860276e+02 29 -1.63391993e+05 1.15114158e+05 3.01552166e+04 30 7.05996342e+03 5.12435970e+03 -6.82287088e+03 31 1.08679976e+05 -9.53696905e+04 2.10393967e+04 32 -9.65274362e+04 1.08350776e+05 1.22006919e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cn (Configuration in file "config-F-Cn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 101.71659182563519 Forces: 1 -4.88316597e-01 -3.07808517e-01 -2.64161286e-01 2 -4.05385425e+01 3.65302039e+01 -5.60213077e+00 3 1.99709509e+01 -3.19260752e+00 -3.35992706e+01 4 -2.41984616e+01 -2.95437728e+01 9.45471656e+00 5 3.31169423e+01 -3.61985629e+01 -1.14903877e+00 6 2.54322175e+00 1.09054437e+01 -5.13911623e+00 7 6.15429845e+00 -1.15736065e+01 9.50831894e+00 8 9.07609007e+00 -3.43346763e+00 -9.63246141e+00 9 -8.39932977e-01 7.66204298e-01 -2.84047121e+01 10 9.41873394e+01 1.48694604e+01 -6.05872055e+01 11 2.51396143e+01 1.17671127e+01 2.96734553e+00 12 -1.03984161e+02 2.44646685e+00 6.45271635e+01 13 -2.12540154e+01 -9.09274319e+01 -5.32481469e+01 14 4.03561282e+01 2.91314989e+01 -6.71993298e+00 15 5.49653927e+00 6.43903651e+00 -6.98724829e+00 16 -8.98749992e+00 6.42353554e+01 6.06224644e+01 17 -2.74386282e+01 -4.49071475e+00 2.93855203e+01 18 -3.57070194e+01 -3.18491987e+01 -6.20058133e+01 19 -3.09626731e+01 -6.09315795e+00 3.16769807e+01 20 -8.29608735e-01 1.88298352e+00 3.08519859e+00 21 2.74817699e+01 -2.07647265e+01 -4.00726811e+01 22 2.15091359e+01 -2.12085923e+01 1.24262419e+01 23 1.64477619e+00 -1.09069155e+00 9.79489148e-01 24 3.05024634e+01 7.90682863e+00 4.00642408e+01 25 -5.46630887e+00 1.10038322e+00 1.95806843e+00 26 -4.69150847e+01 -1.32296467e+01 -8.96290157e+01 27 -5.08795384e+00 3.49346650e+01 5.08362687e+01 28 -4.15407186e-01 7.90371254e-01 6.61705735e-01 29 -1.19809557e+01 2.31363203e+01 -1.12806198e+00 30 -3.27589154e+00 1.74284018e+01 -1.86055829e+01 31 3.62908203e+00 -1.72316393e+01 1.84883517e+01 32 4.75621090e+01 2.68648891e+01 8.61325051e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cn (Configuration in file "config-T-Cn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 101.71659182563519 Forces: 1 -4.88316597e-01 -3.07808517e-01 -2.64161286e-01 2 -4.05385425e+01 3.65302039e+01 -5.60213077e+00 3 1.99709509e+01 -3.19260752e+00 -3.35992706e+01 4 -2.41984616e+01 -2.95437728e+01 9.45471656e+00 5 3.31169423e+01 -3.61985629e+01 -1.14903877e+00 6 2.54322175e+00 1.09054437e+01 -5.13911623e+00 7 6.15429845e+00 -1.15736065e+01 9.50831894e+00 8 9.07609007e+00 -3.43346763e+00 -9.63246141e+00 9 -8.39932977e-01 7.66204298e-01 -2.84047121e+01 10 9.41873394e+01 1.48694604e+01 -6.05872055e+01 11 2.51396143e+01 1.17671127e+01 2.96734553e+00 12 -1.03984161e+02 2.44646685e+00 6.45271635e+01 13 -2.12540154e+01 -9.09274319e+01 -5.32481469e+01 14 4.03561282e+01 2.91314989e+01 -6.71993298e+00 15 5.49653927e+00 6.43903651e+00 -6.98724829e+00 16 -8.98749992e+00 6.42353554e+01 6.06224644e+01 17 -2.74386282e+01 -4.49071475e+00 2.93855203e+01 18 -3.57070194e+01 -3.18491987e+01 -6.20058133e+01 19 -3.09626731e+01 -6.09315795e+00 3.16769807e+01 20 -8.29608735e-01 1.88298352e+00 3.08519859e+00 21 2.74817699e+01 -2.07647265e+01 -4.00726811e+01 22 2.15091359e+01 -2.12085923e+01 1.24262419e+01 23 1.64477619e+00 -1.09069155e+00 9.79489148e-01 24 3.05024634e+01 7.90682863e+00 4.00642408e+01 25 -5.46630887e+00 1.10038322e+00 1.95806843e+00 26 -4.69150847e+01 -1.32296467e+01 -8.96290157e+01 27 -5.08795384e+00 3.49346650e+01 5.08362687e+01 28 -4.15407186e-01 7.90371254e-01 6.61705735e-01 29 -1.19809557e+01 2.31363203e+01 -1.12806198e+00 30 -3.27589154e+00 1.74284018e+01 -1.86055829e+01 31 3.62908203e+00 -1.72316393e+01 1.84883517e+01 32 4.75621090e+01 2.68648891e+01 8.61325051e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Co (Configuration in file "config-F-Co.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6740.501607868201 Forces: 1 -7.81550552e+02 -1.66620964e+03 -1.68704276e+03 2 4.56720356e+03 9.53813938e+02 -3.67740339e+03 3 -1.24026626e+03 -9.84079502e+01 6.10231747e+02 4 -3.78046826e+03 4.59788706e+02 5.48822491e+03 5 1.01660268e+03 -2.10500997e+02 -1.05089784e+03 6 2.12251001e+02 4.68345709e+02 -7.28206710e+02 7 3.37617715e+02 -8.18083278e+02 3.92555501e+02 8 -4.93866761e+02 3.83809864e+02 1.48830239e+02 9 -2.06795369e+02 3.37368684e+02 -1.90257481e+02 10 -8.38929408e+02 8.90087725e+02 -5.99560835e+01 11 -2.74051567e+03 -9.66930019e+03 -4.43491687e+03 12 -1.63229456e+03 8.11069935e+01 -1.08467312e+03 13 9.04685642e+02 -7.78829926e+02 -7.70663022e+01 14 -8.53592796e-01 1.49628685e+01 -1.91695228e+01 15 5.61818679e+01 -8.84854992e+01 -7.93652964e+01 16 5.09847569e+03 5.16348235e+03 -8.69841721e+02 17 -1.61087083e+02 -4.05564499e+01 -1.41002600e+02 18 -5.66899174e+03 5.65029639e+03 7.23077203e+02 19 8.92135251e+01 -8.76980435e+01 1.59875528e+02 20 -6.29819105e+03 -6.07913634e+03 2.38661121e+03 21 5.63468519e+03 -5.87516503e+03 -9.33430402e+02 22 1.71582299e+02 2.73551387e+02 -1.26530469e+02 23 2.45223237e+02 -5.75776494e+02 2.65578716e+02 24 5.51663503e+01 3.13370397e+02 5.92989336e+02 25 -9.55887726e+02 3.61129896e+02 -1.45709281e+03 26 -8.48312298e+02 4.50462036e+03 6.35975430e+03 27 6.85623334e+03 5.88782642e+03 -6.02188860e+02 28 -1.08261598e+01 1.60783259e+01 7.77254606e+00 29 -3.85646396e+02 -2.61137455e+03 -2.60574426e+03 30 7.40970703e+02 3.17999538e+02 -5.60075866e+02 31 3.59910972e+02 -1.31186496e+02 1.99063383e+02 32 -3.01520896e+02 2.65307133e+03 3.05029773e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Co (Configuration in file "config-T-Co.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6740.501607868201 Forces: 1 -7.81550552e+02 -1.66620964e+03 -1.68704276e+03 2 4.56720356e+03 9.53813938e+02 -3.67740339e+03 3 -1.24026626e+03 -9.84079502e+01 6.10231747e+02 4 -3.78046826e+03 4.59788706e+02 5.48822491e+03 5 1.01660268e+03 -2.10500997e+02 -1.05089784e+03 6 2.12251001e+02 4.68345709e+02 -7.28206710e+02 7 3.37617715e+02 -8.18083278e+02 3.92555501e+02 8 -4.93866761e+02 3.83809864e+02 1.48830239e+02 9 -2.06795369e+02 3.37368684e+02 -1.90257481e+02 10 -8.38929408e+02 8.90087725e+02 -5.99560835e+01 11 -2.74051567e+03 -9.66930019e+03 -4.43491687e+03 12 -1.63229456e+03 8.11069935e+01 -1.08467312e+03 13 9.04685642e+02 -7.78829926e+02 -7.70663022e+01 14 -8.53592796e-01 1.49628685e+01 -1.91695228e+01 15 5.61818679e+01 -8.84854992e+01 -7.93652964e+01 16 5.09847569e+03 5.16348235e+03 -8.69841721e+02 17 -1.61087083e+02 -4.05564499e+01 -1.41002600e+02 18 -5.66899174e+03 5.65029639e+03 7.23077203e+02 19 8.92135251e+01 -8.76980435e+01 1.59875528e+02 20 -6.29819105e+03 -6.07913634e+03 2.38661121e+03 21 5.63468519e+03 -5.87516503e+03 -9.33430402e+02 22 1.71582299e+02 2.73551387e+02 -1.26530469e+02 23 2.45223237e+02 -5.75776494e+02 2.65578716e+02 24 5.51663503e+01 3.13370397e+02 5.92989336e+02 25 -9.55887726e+02 3.61129896e+02 -1.45709281e+03 26 -8.48312298e+02 4.50462036e+03 6.35975430e+03 27 6.85623334e+03 5.88782642e+03 -6.02188860e+02 28 -1.08261598e+01 1.60783259e+01 7.77254606e+00 29 -3.85646396e+02 -2.61137455e+03 -2.60574426e+03 30 7.40970703e+02 3.17999538e+02 -5.60075866e+02 31 3.59910972e+02 -1.31186496e+02 1.99063383e+02 32 -3.01520896e+02 2.65307133e+03 3.05029773e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cr (Configuration in file "config-F-Cr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 18053.494081276778 Forces: 1 -8.03455151e+02 -5.76511647e+02 -1.68088016e+03 2 -5.68987888e+03 -2.97839145e+03 -2.38607237e+03 3 1.27745609e+04 -1.19249102e+04 -8.44881557e+02 4 -1.24968474e+04 1.18295749e+04 1.70843135e+03 5 -1.41309710e+03 -2.70595775e+03 -1.62598821e+03 6 2.18446827e+03 1.05367298e+03 -5.60619094e+02 7 2.86832936e+03 -1.44217553e+02 -3.19570387e+03 8 2.37928967e+03 -1.99779209e+03 5.53820377e+03 9 -2.88211836e+02 -2.98355354e+02 -8.95499925e+01 10 3.27101654e+02 2.77950611e+02 -1.24302009e+02 11 -1.22893636e+03 -6.74867523e+03 -1.10886700e+04 12 -1.43935310e+02 1.51230958e+02 1.12621915e+02 13 2.88574400e+03 6.33242266e+03 -3.61243281e+03 14 6.84476547e+02 1.34200479e+02 -1.07675510e+03 15 3.08040173e+02 9.42891009e+02 -1.05686496e+03 16 -5.20325663e+02 7.69445139e+02 -2.19224598e+02 17 -8.62244854e+03 -1.64753248e+03 -6.10591218e+03 18 -5.58728118e+02 -1.54665745e+03 2.20432302e+03 19 8.43872709e+03 9.28983344e+02 6.38976013e+03 20 -2.91337262e+02 2.73650724e+02 3.45276031e+02 21 -1.20302291e+04 -5.66072835e+02 -7.32818426e+03 22 5.90258459e+02 -8.09812878e+02 8.59186225e+02 23 1.02181732e+04 -1.01298889e+03 1.11946044e+04 24 -4.33642197e+02 8.13779741e+02 6.56391809e+02 25 -1.70363157e+03 -5.72522299e+03 -6.24980735e+03 26 -1.44741623e+04 2.43610137e+04 2.11538498e+03 27 -1.81601163e+03 -8.83709640e+02 2.87991079e+03 28 -6.16272865e+02 5.06483721e+03 6.57603280e+03 29 1.77632063e+04 -1.50135879e+04 4.22136623e+03 30 1.03638169e+03 2.00070403e+03 -1.63895392e+03 31 4.16332246e+02 -1.93727337e+03 2.56125554e+03 32 2.56061836e+02 1.58331218e+03 1.52205345e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cr (Configuration in file "config-T-Cr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 18053.494081276778 Forces: 1 -8.03455151e+02 -5.76511647e+02 -1.68088016e+03 2 -5.68987888e+03 -2.97839145e+03 -2.38607237e+03 3 1.27745609e+04 -1.19249102e+04 -8.44881557e+02 4 -1.24968474e+04 1.18295749e+04 1.70843135e+03 5 -1.41309710e+03 -2.70595775e+03 -1.62598821e+03 6 2.18446827e+03 1.05367298e+03 -5.60619094e+02 7 2.86832936e+03 -1.44217553e+02 -3.19570387e+03 8 2.37928967e+03 -1.99779209e+03 5.53820377e+03 9 -2.88211836e+02 -2.98355354e+02 -8.95499925e+01 10 3.27101654e+02 2.77950611e+02 -1.24302009e+02 11 -1.22893636e+03 -6.74867523e+03 -1.10886700e+04 12 -1.43935310e+02 1.51230958e+02 1.12621915e+02 13 2.88574400e+03 6.33242266e+03 -3.61243281e+03 14 6.84476547e+02 1.34200479e+02 -1.07675510e+03 15 3.08040173e+02 9.42891009e+02 -1.05686496e+03 16 -5.20325663e+02 7.69445139e+02 -2.19224598e+02 17 -8.62244854e+03 -1.64753248e+03 -6.10591218e+03 18 -5.58728118e+02 -1.54665745e+03 2.20432302e+03 19 8.43872709e+03 9.28983344e+02 6.38976013e+03 20 -2.91337262e+02 2.73650724e+02 3.45276031e+02 21 -1.20302291e+04 -5.66072835e+02 -7.32818426e+03 22 5.90258459e+02 -8.09812878e+02 8.59186225e+02 23 1.02181732e+04 -1.01298889e+03 1.11946044e+04 24 -4.33642197e+02 8.13779741e+02 6.56391809e+02 25 -1.70363157e+03 -5.72522299e+03 -6.24980735e+03 26 -1.44741623e+04 2.43610137e+04 2.11538498e+03 27 -1.81601163e+03 -8.83709640e+02 2.87991079e+03 28 -6.16272865e+02 5.06483721e+03 6.57603280e+03 29 1.77632063e+04 -1.50135879e+04 4.22136623e+03 30 1.03638169e+03 2.00070403e+03 -1.63895392e+03 31 4.16332246e+02 -1.93727337e+03 2.56125554e+03 32 2.56061836e+02 1.58331218e+03 1.52205345e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cs (Configuration in file "config-F-Cs.xyz") ----------------------------------------------------------------------------------------------------- Energy = 5464033.198678423 Forces: 1 -1.61480175e+05 -4.68377182e+05 -3.97419507e+05 2 1.45530359e+06 2.48336792e+05 -1.94083161e+06 3 -8.85356635e+06 -1.22638531e+07 8.29261753e+05 4 -1.67187492e+06 2.24740166e+04 1.90532975e+06 5 -1.54535347e+05 -1.96871462e+05 -6.57910640e+04 6 3.05465115e+05 7.92692920e+04 -1.72385211e+05 7 3.19423675e+05 -3.59202590e+05 -4.02407862e+05 8 8.94483175e+06 1.21627840e+07 -1.12801227e+06 9 -1.60765774e+05 1.12931745e+05 -8.77080509e+04 10 -1.39938462e+04 4.72069266e+05 -6.04338373e+05 11 -9.90091409e+04 -8.26829625e+04 5.13757232e+05 12 -3.39963707e+04 1.50883580e+05 -1.01356268e+05 13 -9.81394075e+04 7.19245100e+04 -6.19049625e+04 14 3.02056131e+04 8.24771910e+04 -6.53187025e+04 15 1.64012834e+05 -9.46510774e+05 -8.29473637e+05 16 3.86847064e+06 -4.54908985e+05 -3.39286350e+06 17 -1.68259546e+05 -3.53073308e+05 -6.38175521e+05 18 -3.60833778e+05 -2.08709981e+06 -2.24443223e+06 19 2.75091945e+05 -1.19373305e+05 3.15472429e+05 20 -1.95697636e+05 3.82236538e+05 3.83336687e+05 21 -9.20562433e+03 -4.05857073e+05 6.97156473e+05 22 2.50686479e+05 1.35385064e+05 2.58847814e+05 23 7.03961465e+04 -5.82550518e+04 7.02832657e+04 24 -6.54960906e+04 -7.00646998e+05 4.31042408e+05 25 -1.08354149e+05 -1.03934896e+05 1.76250872e+05 26 -4.47635309e+06 7.80150635e+05 2.53866199e+06 27 -5.50973801e+05 1.81242679e+06 2.65374712e+06 28 -9.96623187e+03 7.09245973e+03 1.07147755e+04 29 -4.59044505e+05 -7.43520038e+05 -2.21331350e+06 30 1.48047411e+03 1.03754590e+06 8.58090141e+05 31 1.52730419e+06 4.96462626e+05 1.18447180e+06 32 4.38873332e+05 1.28971712e+06 1.51930775e+06 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cs (Configuration in file "config-T-Cs.xyz") ----------------------------------------------------------------------------------------------------- Energy = 5464033.198678423 Forces: 1 -1.61480175e+05 -4.68377182e+05 -3.97419507e+05 2 1.45530359e+06 2.48336792e+05 -1.94083161e+06 3 -8.85356635e+06 -1.22638531e+07 8.29261753e+05 4 -1.67187492e+06 2.24740166e+04 1.90532975e+06 5 -1.54535347e+05 -1.96871462e+05 -6.57910640e+04 6 3.05465115e+05 7.92692920e+04 -1.72385211e+05 7 3.19423675e+05 -3.59202590e+05 -4.02407862e+05 8 8.94483175e+06 1.21627840e+07 -1.12801227e+06 9 -1.60765774e+05 1.12931745e+05 -8.77080509e+04 10 -1.39938462e+04 4.72069266e+05 -6.04338373e+05 11 -9.90091409e+04 -8.26829625e+04 5.13757232e+05 12 -3.39963707e+04 1.50883580e+05 -1.01356268e+05 13 -9.81394075e+04 7.19245100e+04 -6.19049625e+04 14 3.02056131e+04 8.24771910e+04 -6.53187025e+04 15 1.64012834e+05 -9.46510774e+05 -8.29473637e+05 16 3.86847064e+06 -4.54908985e+05 -3.39286350e+06 17 -1.68259546e+05 -3.53073308e+05 -6.38175521e+05 18 -3.60833778e+05 -2.08709981e+06 -2.24443223e+06 19 2.75091945e+05 -1.19373305e+05 3.15472429e+05 20 -1.95697636e+05 3.82236538e+05 3.83336687e+05 21 -9.20562433e+03 -4.05857073e+05 6.97156473e+05 22 2.50686479e+05 1.35385064e+05 2.58847814e+05 23 7.03961465e+04 -5.82550518e+04 7.02832657e+04 24 -6.54960906e+04 -7.00646998e+05 4.31042408e+05 25 -1.08354149e+05 -1.03934896e+05 1.76250872e+05 26 -4.47635309e+06 7.80150635e+05 2.53866199e+06 27 -5.50973801e+05 1.81242679e+06 2.65374712e+06 28 -9.96623187e+03 7.09245973e+03 1.07147755e+04 29 -4.59044505e+05 -7.43520038e+05 -2.21331350e+06 30 1.48047411e+03 1.03754590e+06 8.58090141e+05 31 1.52730419e+06 4.96462626e+05 1.18447180e+06 32 4.38873332e+05 1.28971712e+06 1.51930775e+06 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cu (Configuration in file "config-F-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 17107.29340100167 Forces: 1 -2.34719627e+01 -5.48629728e+01 -5.98498822e+01 2 -4.33547273e+03 1.20584938e+03 -3.17455250e+03 3 3.41698410e+02 -2.06126753e+03 -1.12715129e+03 4 -7.81558969e+02 -1.76489879e+04 9.51327578e+03 5 1.52375355e+02 -1.84485998e+03 -1.29895461e+03 6 8.47500334e+03 1.75546126e+03 -7.37920501e+03 7 1.40474641e+03 -2.18431445e+03 -1.14016280e+02 8 -6.35311942e+03 -6.28184185e+02 9.51861974e+03 9 -1.87568399e+03 9.35888299e+03 -1.66308766e+04 10 1.98156824e+02 2.15420673e+02 -3.84256839e+02 11 6.55651832e+02 2.44536551e+03 -1.92607760e+03 12 4.47870111e+02 8.09074958e+03 4.56250607e+03 13 -1.18081313e+04 -9.93812864e+03 -2.52019669e+02 14 1.06670011e+04 1.04690793e+04 -2.70716841e+03 15 1.16121201e+04 -9.23637405e+03 -1.44553288e+03 16 -9.03639332e+03 9.93352374e+03 2.71976229e+02 17 -7.50205343e+02 -7.18367181e+02 2.59070273e+02 18 2.52713632e+03 -2.57266509e+03 3.18280000e+03 19 -8.04814868e+03 -3.27749798e+02 6.72872575e+03 20 -1.90331281e+01 -1.30904452e+02 3.66583788e+02 21 6.70688008e+03 -2.39369057e+03 -8.65982567e+03 22 1.29772131e+03 8.33828098e+02 1.61997047e+03 23 1.55309903e+03 -1.36683407e+03 3.99160209e+02 24 -6.60662045e+02 3.55364047e+03 2.11186678e+03 25 -1.89948263e+03 2.16673172e+03 1.72956335e+03 26 -2.49662389e+03 2.07479981e+03 1.20163005e+03 27 -7.29474144e+02 -5.25312211e+02 5.61922007e+02 28 -1.11450561e+02 1.06158818e+02 1.17084446e+01 29 -4.56221264e+02 -5.60552030e+03 -4.11799028e+03 30 1.23720279e+03 6.75788903e+02 7.76927200e+02 31 1.24902796e+03 -3.96454909e+02 5.26218871e+02 32 8.59442355e+02 4.74919798e+03 5.93495255e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cu (Configuration in file "config-T-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 17107.29340100167 Forces: 1 -2.34719627e+01 -5.48629728e+01 -5.98498822e+01 2 -4.33547273e+03 1.20584938e+03 -3.17455250e+03 3 3.41698410e+02 -2.06126753e+03 -1.12715129e+03 4 -7.81558969e+02 -1.76489879e+04 9.51327578e+03 5 1.52375355e+02 -1.84485998e+03 -1.29895461e+03 6 8.47500334e+03 1.75546126e+03 -7.37920501e+03 7 1.40474641e+03 -2.18431445e+03 -1.14016280e+02 8 -6.35311942e+03 -6.28184185e+02 9.51861974e+03 9 -1.87568399e+03 9.35888299e+03 -1.66308766e+04 10 1.98156824e+02 2.15420673e+02 -3.84256839e+02 11 6.55651832e+02 2.44536551e+03 -1.92607760e+03 12 4.47870111e+02 8.09074958e+03 4.56250607e+03 13 -1.18081313e+04 -9.93812864e+03 -2.52019669e+02 14 1.06670011e+04 1.04690793e+04 -2.70716841e+03 15 1.16121201e+04 -9.23637405e+03 -1.44553288e+03 16 -9.03639332e+03 9.93352374e+03 2.71976229e+02 17 -7.50205343e+02 -7.18367181e+02 2.59070273e+02 18 2.52713632e+03 -2.57266509e+03 3.18280000e+03 19 -8.04814868e+03 -3.27749798e+02 6.72872575e+03 20 -1.90331281e+01 -1.30904452e+02 3.66583788e+02 21 6.70688008e+03 -2.39369057e+03 -8.65982567e+03 22 1.29772131e+03 8.33828098e+02 1.61997047e+03 23 1.55309903e+03 -1.36683407e+03 3.99160209e+02 24 -6.60662045e+02 3.55364047e+03 2.11186678e+03 25 -1.89948263e+03 2.16673172e+03 1.72956335e+03 26 -2.49662389e+03 2.07479981e+03 1.20163005e+03 27 -7.29474144e+02 -5.25312211e+02 5.61922007e+02 28 -1.11450561e+02 1.06158818e+02 1.17084446e+01 29 -4.56221264e+02 -5.60552030e+03 -4.11799028e+03 30 1.23720279e+03 6.75788903e+02 7.76927200e+02 31 1.24902796e+03 -3.96454909e+02 5.26218871e+02 32 8.59442355e+02 4.74919798e+03 5.93495255e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Db (Configuration in file "config-F-Db.xyz") ----------------------------------------------------------------------------------------------------- Energy = 86146.48029275142 Forces: 1 -1.40153865e+04 -9.41801228e+03 -3.39717484e+03 2 1.27385929e+04 1.12477328e+04 -1.20066448e+03 3 -1.27810893e+04 -2.62271558e+03 -1.16767365e+04 4 -2.76820890e+03 -1.02225526e+04 -1.01956843e+04 5 4.12573712e+03 -4.65832113e+03 -1.51308886e+03 6 8.63202136e+02 1.77463805e+03 -2.71293262e+03 7 1.23656721e+04 -2.01156037e+04 -4.14940863e+03 8 -1.86556522e+04 1.58980264e+04 -5.01194898e+03 9 -1.12859326e+03 2.48655921e+02 -1.32794649e+03 10 1.93914372e+03 8.33388600e+02 -2.02904314e+03 11 -3.68876089e+03 -2.86023222e+03 -2.10599972e+03 12 -3.45041414e+03 1.44088567e+03 2.00235298e+02 13 -1.96109127e+04 -2.14069881e+04 -1.40035777e+04 14 1.83570332e+04 2.08301103e+04 -9.57951114e+03 15 9.55703574e+04 -1.02180566e+05 -1.83642174e+04 16 -8.62469121e+04 1.37712047e+05 -5.66439882e+04 17 -1.79144557e+03 -2.37029991e+03 -2.47142189e+03 18 -2.02270903e+04 1.88679690e+04 -1.11416015e+04 19 1.02328298e+03 -8.42482585e+03 5.49277398e+03 20 -3.79970710e+03 5.32887641e+03 2.45917389e+03 21 2.42902106e+04 -1.98700612e+04 7.39852353e+03 22 7.92061649e+03 1.17290832e+03 8.54139736e+03 23 1.19638304e+03 -2.08053984e+03 1.95077325e+03 24 1.05746152e+04 2.20616315e+03 1.35041346e+04 25 -2.42324079e+03 1.05047280e+04 1.50503523e+04 26 -3.21728478e+04 4.41795248e+04 -2.38466776e+04 27 -1.88537890e+04 -3.03666099e+04 2.94591999e+04 28 -5.69400776e+01 5.56168714e+01 4.09905072e+01 29 -1.67567240e+02 -6.42143770e+04 4.95006919e+04 30 3.24285136e+04 1.52695666e+04 2.71119449e+04 31 1.13310035e+04 -3.83056025e+03 1.28282230e+04 32 7.11419393e+03 1.70714281e+04 7.83320956e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Db (Configuration in file "config-T-Db.xyz") ----------------------------------------------------------------------------------------------------- Energy = 86146.48029275142 Forces: 1 -1.40153865e+04 -9.41801228e+03 -3.39717484e+03 2 1.27385929e+04 1.12477328e+04 -1.20066448e+03 3 -1.27810893e+04 -2.62271558e+03 -1.16767365e+04 4 -2.76820890e+03 -1.02225526e+04 -1.01956843e+04 5 4.12573712e+03 -4.65832113e+03 -1.51308886e+03 6 8.63202136e+02 1.77463805e+03 -2.71293262e+03 7 1.23656721e+04 -2.01156037e+04 -4.14940863e+03 8 -1.86556522e+04 1.58980264e+04 -5.01194898e+03 9 -1.12859326e+03 2.48655921e+02 -1.32794649e+03 10 1.93914372e+03 8.33388600e+02 -2.02904314e+03 11 -3.68876089e+03 -2.86023222e+03 -2.10599972e+03 12 -3.45041414e+03 1.44088567e+03 2.00235298e+02 13 -1.96109127e+04 -2.14069881e+04 -1.40035777e+04 14 1.83570332e+04 2.08301103e+04 -9.57951114e+03 15 9.55703574e+04 -1.02180566e+05 -1.83642174e+04 16 -8.62469121e+04 1.37712047e+05 -5.66439882e+04 17 -1.79144557e+03 -2.37029991e+03 -2.47142189e+03 18 -2.02270903e+04 1.88679690e+04 -1.11416015e+04 19 1.02328298e+03 -8.42482585e+03 5.49277398e+03 20 -3.79970710e+03 5.32887641e+03 2.45917389e+03 21 2.42902106e+04 -1.98700612e+04 7.39852353e+03 22 7.92061649e+03 1.17290832e+03 8.54139736e+03 23 1.19638304e+03 -2.08053984e+03 1.95077325e+03 24 1.05746152e+04 2.20616315e+03 1.35041346e+04 25 -2.42324079e+03 1.05047280e+04 1.50503523e+04 26 -3.21728478e+04 4.41795248e+04 -2.38466776e+04 27 -1.88537890e+04 -3.03666099e+04 2.94591999e+04 28 -5.69400776e+01 5.56168714e+01 4.09905072e+01 29 -1.67567240e+02 -6.42143770e+04 4.95006919e+04 30 3.24285136e+04 1.52695666e+04 2.71119449e+04 31 1.13310035e+04 -3.83056025e+03 1.28282230e+04 32 7.11419393e+03 1.70714281e+04 7.83320956e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ds (Configuration in file "config-F-Ds.xyz") ----------------------------------------------------------------------------------------------------- Energy = 8973.090547566071 Forces: 1 -1.02274786e+03 -8.29601741e+02 5.39530072e+00 2 3.99799130e+02 1.04281186e+03 -8.28232322e+02 3 -1.12351325e+03 -1.42031128e+03 1.24330950e+03 4 -5.91429917e+03 -8.47784697e+03 3.53387455e+03 5 7.04105563e+02 -2.70928753e+02 -1.07075117e+03 6 2.85304606e+02 -1.60740760e+02 -2.86838048e+02 7 7.52934946e+01 -2.78690746e+02 -1.78285886e+02 8 9.06106993e+02 5.54015087e+02 8.11730162e+02 9 -7.25439212e+03 1.88772978e+02 -7.08332074e+03 10 2.11318581e+03 2.93822706e+03 -3.81894614e+03 11 1.44076287e+04 2.51107832e+03 3.52784803e+03 12 -3.90397612e+03 2.76628523e+03 2.58136335e+03 13 -8.45580509e+02 7.00995293e+02 -1.45823056e+03 14 2.27915589e+03 1.27790720e+02 -1.99313322e+03 15 1.28319531e+03 -8.02968884e+01 5.65278427e+02 16 -2.28703800e+03 2.65586840e+02 1.83748478e+03 17 -5.96317051e+02 -1.23199451e+03 -1.77359919e+03 18 -2.89583129e+02 -3.89421902e+01 -4.08025624e+02 19 1.53703177e+03 -1.52789797e+03 8.00320581e+02 20 -1.28857769e+03 2.34546414e+03 1.39322058e+03 21 -6.66982124e+02 -8.74378385e+02 -2.60504116e+02 22 2.93563412e+03 1.91020883e+03 -6.62120775e+03 23 1.23848348e+03 -2.96005341e+03 4.02132810e+03 24 -3.45323759e+03 1.08990743e+03 3.20254623e+03 25 -3.00461894e+02 -1.48467545e+02 4.71316250e+02 26 6.84655069e+03 3.83269596e+02 -5.84178452e+03 27 -3.20089044e+02 2.86897354e+02 4.59351392e+02 28 -6.37694475e+03 2.31096524e+02 6.44010136e+03 29 -7.76022272e+02 -5.79938097e+02 1.95003416e+02 30 6.10617008e+02 6.11104799e+02 4.98842339e+01 31 7.76261432e+02 5.75353207e+02 2.63758443e+02 32 2.14085373e+01 3.51223961e+02 2.19744598e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ds (Configuration in file "config-T-Ds.xyz") ----------------------------------------------------------------------------------------------------- Energy = 8973.090547566071 Forces: 1 -1.02274786e+03 -8.29601741e+02 5.39530072e+00 2 3.99799130e+02 1.04281186e+03 -8.28232322e+02 3 -1.12351325e+03 -1.42031128e+03 1.24330950e+03 4 -5.91429917e+03 -8.47784697e+03 3.53387455e+03 5 7.04105563e+02 -2.70928753e+02 -1.07075117e+03 6 2.85304606e+02 -1.60740760e+02 -2.86838048e+02 7 7.52934946e+01 -2.78690746e+02 -1.78285886e+02 8 9.06106993e+02 5.54015087e+02 8.11730162e+02 9 -7.25439212e+03 1.88772978e+02 -7.08332074e+03 10 2.11318581e+03 2.93822706e+03 -3.81894614e+03 11 1.44076287e+04 2.51107832e+03 3.52784803e+03 12 -3.90397612e+03 2.76628523e+03 2.58136335e+03 13 -8.45580509e+02 7.00995293e+02 -1.45823056e+03 14 2.27915589e+03 1.27790720e+02 -1.99313322e+03 15 1.28319531e+03 -8.02968884e+01 5.65278427e+02 16 -2.28703800e+03 2.65586840e+02 1.83748478e+03 17 -5.96317051e+02 -1.23199451e+03 -1.77359919e+03 18 -2.89583129e+02 -3.89421902e+01 -4.08025624e+02 19 1.53703177e+03 -1.52789797e+03 8.00320581e+02 20 -1.28857769e+03 2.34546414e+03 1.39322058e+03 21 -6.66982124e+02 -8.74378385e+02 -2.60504116e+02 22 2.93563412e+03 1.91020883e+03 -6.62120775e+03 23 1.23848348e+03 -2.96005341e+03 4.02132810e+03 24 -3.45323759e+03 1.08990743e+03 3.20254623e+03 25 -3.00461894e+02 -1.48467545e+02 4.71316250e+02 26 6.84655069e+03 3.83269596e+02 -5.84178452e+03 27 -3.20089044e+02 2.86897354e+02 4.59351392e+02 28 -6.37694475e+03 2.31096524e+02 6.44010136e+03 29 -7.76022272e+02 -5.79938097e+02 1.95003416e+02 30 6.10617008e+02 6.11104799e+02 4.98842339e+01 31 7.76261432e+02 5.75353207e+02 2.63758443e+02 32 2.14085373e+01 3.51223961e+02 2.19744598e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Dy (Configuration in file "config-F-Dy.xyz") ----------------------------------------------------------------------------------------------------- Energy = 538397.3565093266 Forces: 1 -3.14033374e+03 -2.85369758e+03 -1.52762140e+03 2 -1.21744345e+05 9.70951655e+04 -5.92805221e+04 3 -1.53918901e+05 -3.39499023e+04 9.27042045e+04 4 5.34837881e+04 -5.83989545e+05 4.93462537e+05 5 1.60426567e+05 -1.25904288e+05 -1.24491202e+05 6 4.27932015e+03 9.71747368e+02 -9.58893970e+03 7 2.00639257e+04 -1.77519753e+04 -1.52925810e+04 8 1.52477343e+05 -1.35020787e+05 2.80072599e+04 9 -8.07449143e+04 5.59048395e+05 -5.17170122e+05 10 -6.05652671e+03 3.94100161e+03 -1.65795667e+04 11 -1.55362148e+05 1.24261076e+05 8.69676530e+03 12 -4.51044077e+03 1.83577051e+04 1.20965523e+04 13 4.71444471e+04 3.74148038e+04 -2.41055771e+04 14 1.53872152e+03 1.86184899e+03 -2.06555002e+03 15 3.05439380e+04 -3.08237002e+04 -2.68256747e+04 16 1.60675404e+04 5.66095555e+04 -5.63649099e+03 17 -1.40215386e+04 -5.83144895e+03 -6.88833975e+03 18 2.07936603e+04 1.17942268e+05 -1.12779152e+05 19 8.13201445e+02 -1.31097414e+05 1.32534186e+05 20 -5.20870346e+04 -1.37935527e+05 2.72374745e+05 21 5.56769223e+04 -2.37536591e+04 5.64626683e+04 22 1.54151187e+04 -4.23764396e+03 -5.42840085e+03 23 4.27327286e+03 -8.80993535e+03 7.88555286e+03 24 -1.39692429e+04 -3.07409447e+04 3.76550321e+04 25 -1.69628447e+04 1.26671104e+05 -2.77967306e+05 26 -3.12692994e+03 3.03211012e+04 -1.69628876e+04 27 4.18305978e+05 -3.58425907e+05 -3.11058889e+04 28 -3.93058004e+05 3.76638549e+05 8.41638778e+04 29 -4.35909775e+05 -2.18718548e+05 -2.38471445e+05 30 1.66717095e+05 2.34350545e+05 -8.76161608e+04 31 3.29889276e+05 -5.11659703e+04 2.43595801e+05 32 -4.32971358e+04 1.15526027e+05 1.10144248e+05 MONOATOMIC STRUCTURE (pbc=True)-- Species = Dy (Configuration in file "config-T-Dy.xyz") ----------------------------------------------------------------------------------------------------- Energy = 538397.3565093266 Forces: 1 -3.14033374e+03 -2.85369758e+03 -1.52762140e+03 2 -1.21744345e+05 9.70951655e+04 -5.92805221e+04 3 -1.53918901e+05 -3.39499023e+04 9.27042045e+04 4 5.34837881e+04 -5.83989545e+05 4.93462537e+05 5 1.60426567e+05 -1.25904288e+05 -1.24491202e+05 6 4.27932015e+03 9.71747368e+02 -9.58893970e+03 7 2.00639257e+04 -1.77519753e+04 -1.52925810e+04 8 1.52477343e+05 -1.35020787e+05 2.80072599e+04 9 -8.07449143e+04 5.59048395e+05 -5.17170122e+05 10 -6.05652671e+03 3.94100161e+03 -1.65795667e+04 11 -1.55362148e+05 1.24261076e+05 8.69676530e+03 12 -4.51044077e+03 1.83577051e+04 1.20965523e+04 13 4.71444471e+04 3.74148038e+04 -2.41055771e+04 14 1.53872152e+03 1.86184899e+03 -2.06555002e+03 15 3.05439380e+04 -3.08237002e+04 -2.68256747e+04 16 1.60675404e+04 5.66095555e+04 -5.63649099e+03 17 -1.40215386e+04 -5.83144895e+03 -6.88833975e+03 18 2.07936603e+04 1.17942268e+05 -1.12779152e+05 19 8.13201445e+02 -1.31097414e+05 1.32534186e+05 20 -5.20870346e+04 -1.37935527e+05 2.72374745e+05 21 5.56769223e+04 -2.37536591e+04 5.64626683e+04 22 1.54151187e+04 -4.23764396e+03 -5.42840085e+03 23 4.27327286e+03 -8.80993535e+03 7.88555286e+03 24 -1.39692429e+04 -3.07409447e+04 3.76550321e+04 25 -1.69628447e+04 1.26671104e+05 -2.77967306e+05 26 -3.12692994e+03 3.03211012e+04 -1.69628876e+04 27 4.18305978e+05 -3.58425907e+05 -3.11058889e+04 28 -3.93058004e+05 3.76638549e+05 8.41638778e+04 29 -4.35909775e+05 -2.18718548e+05 -2.38471445e+05 30 1.66717095e+05 2.34350545e+05 -8.76161608e+04 31 3.29889276e+05 -5.11659703e+04 2.43595801e+05 32 -4.32971358e+04 1.15526027e+05 1.10144248e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = Er (Configuration in file "config-F-Er.xyz") ----------------------------------------------------------------------------------------------------- Energy = 360461.2313918199 Forces: 1 -5.44895311e+03 -4.31196419e+03 -6.36011567e+03 2 -5.13942176e+04 2.82233459e+04 -6.91416164e+04 3 1.43560295e+04 -6.19900017e+04 4.16935419e+03 4 -4.79242084e+04 4.29574562e+04 -2.75745457e+04 5 -1.59637375e+04 -4.50774343e+04 -2.90702995e+04 6 1.18932544e+04 4.66970752e+04 -6.38481367e+04 7 4.30607207e+04 -4.23179617e+04 8.64672450e+04 8 6.06066818e+04 2.37500258e+04 1.84998403e+04 9 -2.91300222e+04 -2.63904314e+04 -1.42185010e+04 10 2.10539398e+04 1.82126807e+04 -1.17384478e+04 11 4.79340315e+05 -5.39475672e+05 -1.97415777e+04 12 -4.93957308e+05 5.82208535e+05 -2.54422393e+04 13 -5.57865730e+04 -3.83680942e+04 -1.33079994e+04 14 3.24768366e+04 1.21506827e+05 -1.15434051e+05 15 3.23808027e+04 -8.09953303e+04 1.18986863e+05 16 1.01834715e+04 1.12412924e+05 -9.35863786e+04 17 -1.06017523e+04 -3.70091835e+04 1.49598035e+04 18 -1.13499764e+04 4.46580692e+03 -7.25107644e+03 19 -5.94837228e+04 -2.45274311e+04 5.49280460e+04 20 -4.49617838e+04 -1.88030764e+04 3.04474709e+04 21 4.85395435e+04 -1.50959696e+05 -1.55059545e+05 22 1.44147530e+04 5.46547233e+03 -6.69670804e+03 23 1.43427793e+04 -7.30050690e+03 1.17488522e+04 24 5.37024306e+04 1.19620672e+05 1.27321767e+05 25 -3.49148082e+04 -1.62584450e+04 1.93018346e+04 26 -9.61052231e+04 1.75738954e+04 -1.09011335e+05 27 -1.02064981e+04 5.70892845e+04 3.35052154e+04 28 -3.10338669e+04 4.63967542e+03 2.75058245e+04 29 5.81052812e+04 -1.21373232e+05 9.82156594e+04 30 1.10836873e+04 2.86338230e+03 -5.56410491e+03 31 2.42241830e+03 1.87128149e+03 4.66944050e+03 32 9.02997057e+04 2.56001199e+04 1.22319461e+05 MONOATOMIC STRUCTURE (pbc=True)-- Species = Er (Configuration in file "config-T-Er.xyz") ----------------------------------------------------------------------------------------------------- Energy = 360461.2313918199 Forces: 1 -5.44895311e+03 -4.31196419e+03 -6.36011567e+03 2 -5.13942176e+04 2.82233459e+04 -6.91416164e+04 3 1.43560295e+04 -6.19900017e+04 4.16935419e+03 4 -4.79242084e+04 4.29574562e+04 -2.75745457e+04 5 -1.59637375e+04 -4.50774343e+04 -2.90702995e+04 6 1.18932544e+04 4.66970752e+04 -6.38481367e+04 7 4.30607207e+04 -4.23179617e+04 8.64672450e+04 8 6.06066818e+04 2.37500258e+04 1.84998403e+04 9 -2.91300222e+04 -2.63904314e+04 -1.42185010e+04 10 2.10539398e+04 1.82126807e+04 -1.17384478e+04 11 4.79340315e+05 -5.39475672e+05 -1.97415777e+04 12 -4.93957308e+05 5.82208535e+05 -2.54422393e+04 13 -5.57865730e+04 -3.83680942e+04 -1.33079994e+04 14 3.24768366e+04 1.21506827e+05 -1.15434051e+05 15 3.23808027e+04 -8.09953303e+04 1.18986863e+05 16 1.01834715e+04 1.12412924e+05 -9.35863786e+04 17 -1.06017523e+04 -3.70091835e+04 1.49598035e+04 18 -1.13499764e+04 4.46580692e+03 -7.25107644e+03 19 -5.94837228e+04 -2.45274311e+04 5.49280460e+04 20 -4.49617838e+04 -1.88030764e+04 3.04474709e+04 21 4.85395435e+04 -1.50959696e+05 -1.55059545e+05 22 1.44147530e+04 5.46547233e+03 -6.69670804e+03 23 1.43427793e+04 -7.30050690e+03 1.17488522e+04 24 5.37024306e+04 1.19620672e+05 1.27321767e+05 25 -3.49148082e+04 -1.62584450e+04 1.93018346e+04 26 -9.61052231e+04 1.75738954e+04 -1.09011335e+05 27 -1.02064981e+04 5.70892845e+04 3.35052154e+04 28 -3.10338669e+04 4.63967542e+03 2.75058245e+04 29 5.81052812e+04 -1.21373232e+05 9.82156594e+04 30 1.10836873e+04 2.86338230e+03 -5.56410491e+03 31 2.42241830e+03 1.87128149e+03 4.66944050e+03 32 9.02997057e+04 2.56001199e+04 1.22319461e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = Es (Configuration in file "config-F-Es.xyz") ----------------------------------------------------------------------------------------------------- Energy = 47087.39502619939 Forces: 1 -5.13576832e+02 -4.44560748e+02 -9.88955131e+02 2 -5.67232542e+03 -6.43545774e+03 -1.89854165e+03 3 4.11160684e+03 -8.74823472e+03 -1.20517443e+04 4 -3.84711786e+03 -4.60587344e+03 2.41552312e+03 5 -9.75277683e+03 -3.30099429e+03 -9.00087129e+03 6 3.02740268e+04 -2.65802925e+04 -1.13157335e+04 7 1.55118150e+04 -3.87016182e+03 6.19717661e+03 8 -7.00968303e+03 4.22751185e+03 2.57328881e+03 9 -1.97490302e+03 2.67616182e+03 -4.78479144e+03 10 8.18108847e+02 1.81994403e+03 -1.55409316e+03 11 1.32209138e+04 -1.11772187e+03 -1.18596533e+04 12 -3.12417310e+03 8.23596177e+03 -6.52475174e+03 13 -3.90854665e+04 3.00838900e+04 -1.12033138e+04 14 2.10684455e+02 3.64706787e+02 -2.01489739e+02 15 1.74544001e+04 4.46423211e+03 2.18682198e+04 16 1.56802583e+03 1.76901903e+03 -8.69178785e+02 17 -7.51046965e+03 -6.97509750e+03 5.57004534e+03 18 3.03896316e+03 1.04920297e+04 6.04487939e+03 19 -8.01225376e+03 -8.83553460e+03 6.97320089e+03 20 -1.91351896e+03 -8.81402006e+02 2.92430512e+03 21 2.44721725e+03 -1.45027253e+04 -9.80309631e+03 22 1.81811042e+03 7.65972322e+02 -1.86847399e+03 23 1.51921028e+03 -2.09199204e+03 3.08192972e+03 24 5.81393757e+03 2.23689165e+04 5.45302777e+03 25 -1.44311993e+04 -4.80478677e+03 1.21909756e+04 26 -9.56184286e+03 3.97282233e+04 -3.60703637e+04 27 -4.30504875e+03 -3.28310857e+04 3.57324640e+04 28 -5.84737512e+03 4.13163059e+03 4.16767948e+03 29 1.47629144e+04 -1.28028227e+04 -3.90589997e+03 30 1.37078844e+03 4.03698863e+03 -2.37226096e+03 31 7.19308980e+02 -2.01477180e+03 3.73521964e+03 32 7.90169867e+03 5.67832708e+03 7.34527747e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Es (Configuration in file "config-T-Es.xyz") ----------------------------------------------------------------------------------------------------- Energy = 47087.39502619939 Forces: 1 -5.13576832e+02 -4.44560748e+02 -9.88955131e+02 2 -5.67232542e+03 -6.43545774e+03 -1.89854165e+03 3 4.11160684e+03 -8.74823472e+03 -1.20517443e+04 4 -3.84711786e+03 -4.60587344e+03 2.41552312e+03 5 -9.75277683e+03 -3.30099429e+03 -9.00087129e+03 6 3.02740268e+04 -2.65802925e+04 -1.13157335e+04 7 1.55118150e+04 -3.87016182e+03 6.19717661e+03 8 -7.00968303e+03 4.22751185e+03 2.57328881e+03 9 -1.97490302e+03 2.67616182e+03 -4.78479144e+03 10 8.18108847e+02 1.81994403e+03 -1.55409316e+03 11 1.32209138e+04 -1.11772187e+03 -1.18596533e+04 12 -3.12417310e+03 8.23596177e+03 -6.52475174e+03 13 -3.90854665e+04 3.00838900e+04 -1.12033138e+04 14 2.10684455e+02 3.64706787e+02 -2.01489739e+02 15 1.74544001e+04 4.46423211e+03 2.18682198e+04 16 1.56802583e+03 1.76901903e+03 -8.69178785e+02 17 -7.51046965e+03 -6.97509750e+03 5.57004534e+03 18 3.03896316e+03 1.04920297e+04 6.04487939e+03 19 -8.01225376e+03 -8.83553460e+03 6.97320089e+03 20 -1.91351896e+03 -8.81402006e+02 2.92430512e+03 21 2.44721725e+03 -1.45027253e+04 -9.80309631e+03 22 1.81811042e+03 7.65972322e+02 -1.86847399e+03 23 1.51921028e+03 -2.09199204e+03 3.08192972e+03 24 5.81393757e+03 2.23689165e+04 5.45302777e+03 25 -1.44311993e+04 -4.80478677e+03 1.21909756e+04 26 -9.56184286e+03 3.97282233e+04 -3.60703637e+04 27 -4.30504875e+03 -3.28310857e+04 3.57324640e+04 28 -5.84737512e+03 4.13163059e+03 4.16767948e+03 29 1.47629144e+04 -1.28028227e+04 -3.90589997e+03 30 1.37078844e+03 4.03698863e+03 -2.37226096e+03 31 7.19308980e+02 -2.01477180e+03 3.73521964e+03 32 7.90169867e+03 5.67832708e+03 7.34527747e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Eu (Configuration in file "config-F-Eu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 548312.7256901587 Forces: 1 -4.59249971e+04 -4.98727569e+01 -5.44237819e+04 2 1.59160106e+04 -1.31168721e+04 -2.25041916e+03 3 5.00380743e+04 -9.24644274e+03 3.76215215e+04 4 -5.71309738e+03 -3.18908706e+02 -5.95858896e+03 5 -4.23985359e+03 -3.02157442e+05 -1.91346320e+05 6 1.34912897e+05 -3.06483548e+05 -3.96160938e+05 7 3.66327195e+04 -7.92238657e+04 -8.25893982e+04 8 -2.21723608e+05 1.01710357e+05 2.45098108e+05 9 -2.33327695e+04 5.26405144e+03 -8.27359636e+03 10 -1.49508183e+05 1.34831498e+05 -2.74009240e+04 11 -4.07463709e+05 -3.06428564e+05 -1.05869250e+05 12 -2.20894264e+04 1.45633868e+04 1.64274184e+04 13 1.58684956e+05 -1.42716881e+05 -3.51221872e+04 14 6.74481423e+03 7.24552443e+03 -4.18364964e+03 15 8.94087154e+04 5.00341678e+05 3.31263212e+05 16 3.07255757e+05 2.96946903e+05 -1.04320449e+05 17 -7.76821990e+04 -7.77805915e+03 -7.19977573e+04 18 -4.85136397e+04 -6.96557619e+03 -1.07727249e+05 19 3.83991046e+04 -6.11647315e+04 7.68174028e+04 20 -2.40035412e+04 1.13429757e+04 1.87571220e+04 21 -1.90029544e+04 -1.12186158e+04 1.15984208e+04 22 3.01621022e+03 7.97363583e+04 8.56866923e+04 23 2.18500991e+03 -3.24573961e+03 2.97369318e+03 24 9.47978974e+04 -3.22561143e+03 8.84181973e+04 25 -4.90877393e+05 -5.97036077e+05 1.52654674e+05 26 4.38724425e+05 6.59734817e+05 -1.04194520e+05 27 -6.03450899e+03 2.56173765e+04 4.59136919e+04 28 -1.05023222e+04 1.62240011e+04 1.97998665e+04 29 1.54803694e+05 -2.39666810e+04 1.44813246e+05 30 5.15751997e+04 7.73308385e+04 -9.61551402e+04 31 6.46118315e+04 -1.61935882e+05 9.99244673e+04 32 -9.10951136e+04 1.05389605e+05 2.02064346e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Eu (Configuration in file "config-T-Eu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 548312.7256901587 Forces: 1 -4.59249971e+04 -4.98727569e+01 -5.44237819e+04 2 1.59160106e+04 -1.31168721e+04 -2.25041916e+03 3 5.00380743e+04 -9.24644274e+03 3.76215215e+04 4 -5.71309738e+03 -3.18908706e+02 -5.95858896e+03 5 -4.23985359e+03 -3.02157442e+05 -1.91346320e+05 6 1.34912897e+05 -3.06483548e+05 -3.96160938e+05 7 3.66327195e+04 -7.92238657e+04 -8.25893982e+04 8 -2.21723608e+05 1.01710357e+05 2.45098108e+05 9 -2.33327695e+04 5.26405144e+03 -8.27359636e+03 10 -1.49508183e+05 1.34831498e+05 -2.74009240e+04 11 -4.07463709e+05 -3.06428564e+05 -1.05869250e+05 12 -2.20894264e+04 1.45633868e+04 1.64274184e+04 13 1.58684956e+05 -1.42716881e+05 -3.51221872e+04 14 6.74481423e+03 7.24552443e+03 -4.18364964e+03 15 8.94087154e+04 5.00341678e+05 3.31263212e+05 16 3.07255757e+05 2.96946903e+05 -1.04320449e+05 17 -7.76821990e+04 -7.77805915e+03 -7.19977573e+04 18 -4.85136397e+04 -6.96557619e+03 -1.07727249e+05 19 3.83991046e+04 -6.11647315e+04 7.68174028e+04 20 -2.40035412e+04 1.13429757e+04 1.87571220e+04 21 -1.90029544e+04 -1.12186158e+04 1.15984208e+04 22 3.01621022e+03 7.97363583e+04 8.56866923e+04 23 2.18500991e+03 -3.24573961e+03 2.97369318e+03 24 9.47978974e+04 -3.22561143e+03 8.84181973e+04 25 -4.90877393e+05 -5.97036077e+05 1.52654674e+05 26 4.38724425e+05 6.59734817e+05 -1.04194520e+05 27 -6.03450899e+03 2.56173765e+04 4.59136919e+04 28 -1.05023222e+04 1.62240011e+04 1.97998665e+04 29 1.54803694e+05 -2.39666810e+04 1.44813246e+05 30 5.15751997e+04 7.73308385e+04 -9.61551402e+04 31 6.46118315e+04 -1.61935882e+05 9.99244673e+04 32 -9.10951136e+04 1.05389605e+05 2.02064346e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = F (Configuration in file "config-F-F.xyz") ----------------------------------------------------------------------------------------------------- Energy = -11.711881249370704 Forces: 1 6.31960429e-01 8.39023106e-01 1.39350028e+00 2 -2.33540288e-01 5.30398904e-01 3.44632841e-01 3 -1.63196801e-01 7.01803550e-01 -3.52495484e-01 4 5.95019938e-01 -8.69447165e-01 -9.34961440e-01 5 -1.62866639e-01 3.52109458e-01 7.49349974e-01 6 -3.21433877e-01 -3.15200572e-01 4.65165453e-01 7 -3.78290831e-01 6.28646351e-01 -1.64543873e-01 8 -3.20382031e-01 -4.16016619e-01 4.75567472e-01 9 7.84278519e-01 -7.84740768e-02 4.11235071e-01 10 -4.14360525e-01 -3.52847785e-01 8.08381802e-01 11 -1.02817099e+00 8.01453318e-01 1.84238739e+00 12 8.67702425e-01 -5.83374847e-01 -3.48512249e-01 13 -3.74856564e-01 -1.61191206e-01 2.98160624e-01 14 -1.82482820e-01 -2.74275904e-01 3.00929379e-01 15 -8.18594803e-01 1.77783475e+00 1.91930433e+00 16 -8.95543132e-01 -6.19525895e-01 5.25989430e-01 17 3.70537208e-01 4.27150910e-01 5.98633163e-02 18 2.71159388e-01 7.29683218e-01 -8.56283507e-03 19 3.02350574e-01 3.58267405e-01 -6.88962935e-01 20 7.87608716e-01 3.26875246e-01 -4.80258018e-01 21 -1.38493503e-01 1.06287424e+00 1.57961763e-01 22 -6.52341325e-01 -4.93885323e-01 8.51077373e-01 23 -6.26395845e-01 1.02559917e+00 -9.83879189e-01 24 2.98344950e-01 -4.80903781e-01 -7.98066828e-01 25 2.33459338e+00 2.79795559e-01 -5.72674505e-01 26 1.12778214e-01 -1.67962383e+00 -1.05916607e+00 27 -6.63390048e-01 -2.47785921e-01 -1.06321498e+00 28 4.08105167e-01 -4.74279629e-01 -4.78908458e-01 29 8.55161115e-01 3.52890274e-01 2.27612028e-01 30 -3.41851157e-01 -2.78234648e+00 -1.10507655e+00 31 -8.72511823e-01 1.24676210e-01 -1.36083130e+00 32 -3.08970201e-02 -4.89902634e-01 -4.31003816e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = F (Configuration in file "config-T-F.xyz") ----------------------------------------------------------------------------------------------------- Energy = -11.711881249370704 Forces: 1 6.31960429e-01 8.39023106e-01 1.39350028e+00 2 -2.33540288e-01 5.30398904e-01 3.44632841e-01 3 -1.63196801e-01 7.01803550e-01 -3.52495484e-01 4 5.95019938e-01 -8.69447165e-01 -9.34961440e-01 5 -1.62866639e-01 3.52109458e-01 7.49349974e-01 6 -3.21433877e-01 -3.15200572e-01 4.65165453e-01 7 -3.78290831e-01 6.28646351e-01 -1.64543873e-01 8 -3.20382031e-01 -4.16016619e-01 4.75567472e-01 9 7.84278519e-01 -7.84740768e-02 4.11235071e-01 10 -4.14360525e-01 -3.52847785e-01 8.08381802e-01 11 -1.02817099e+00 8.01453318e-01 1.84238739e+00 12 8.67702425e-01 -5.83374847e-01 -3.48512249e-01 13 -3.74856564e-01 -1.61191206e-01 2.98160624e-01 14 -1.82482820e-01 -2.74275904e-01 3.00929379e-01 15 -8.18594803e-01 1.77783475e+00 1.91930433e+00 16 -8.95543132e-01 -6.19525895e-01 5.25989430e-01 17 3.70537208e-01 4.27150910e-01 5.98633163e-02 18 2.71159388e-01 7.29683218e-01 -8.56283507e-03 19 3.02350574e-01 3.58267405e-01 -6.88962935e-01 20 7.87608716e-01 3.26875246e-01 -4.80258018e-01 21 -1.38493503e-01 1.06287424e+00 1.57961763e-01 22 -6.52341325e-01 -4.93885323e-01 8.51077373e-01 23 -6.26395845e-01 1.02559917e+00 -9.83879189e-01 24 2.98344950e-01 -4.80903781e-01 -7.98066828e-01 25 2.33459338e+00 2.79795559e-01 -5.72674505e-01 26 1.12778214e-01 -1.67962383e+00 -1.05916607e+00 27 -6.63390048e-01 -2.47785921e-01 -1.06321498e+00 28 4.08105167e-01 -4.74279629e-01 -4.78908458e-01 29 8.55161115e-01 3.52890274e-01 2.27612028e-01 30 -3.41851157e-01 -2.78234648e+00 -1.10507655e+00 31 -8.72511823e-01 1.24676210e-01 -1.36083130e+00 32 -3.08970201e-02 -4.89902634e-01 -4.31003816e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Fe (Configuration in file "config-F-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 7644.536192162325 Forces: 1 -2.91357552e+02 -1.14708463e+02 -3.79279420e+02 2 -2.63703884e+02 -4.03511333e+03 -3.31461752e+03 3 4.38548508e+02 -3.27998362e+02 1.41864845e+02 4 -4.62234123e+02 3.41500190e+02 -1.45795763e+02 5 -5.07851993e+03 -5.49685765e+03 -4.69585965e+02 6 5.13272586e+03 5.40505169e+03 -2.23704365e+02 7 1.83971352e+02 -2.78828808e+02 3.43874755e+02 8 7.96000240e+02 -4.22355859e+03 3.66490954e+03 9 -9.96415001e+02 6.13650256e+02 -2.13319329e+02 10 1.71678788e+02 4.39095534e+02 -5.48987426e+02 11 -1.62376873e+03 4.00809390e+03 3.78027107e+03 12 -4.99837961e+03 1.12276801e+03 -2.86804651e+03 13 8.96241924e+01 2.85237487e+03 -4.52235048e+03 14 2.21544161e+02 1.02072116e+03 -7.41858850e+02 15 1.62045849e+03 -4.75769530e+02 1.31450798e+03 16 4.04562367e+03 2.17710308e+03 -4.71065359e+03 17 -1.24041859e+03 -1.50861472e+03 -1.48813153e+03 18 1.77451811e+02 1.86403037e+02 9.01927642e+01 19 1.89162056e+03 -9.16989056e+02 1.28125126e+03 20 -1.01827112e+03 1.88537254e+03 7.37764336e+02 21 -3.82759809e+03 -5.24092852e+02 -4.56729356e+03 22 2.92780022e+02 3.84273682e+01 -1.25985961e+02 23 3.92553933e+03 -1.30795047e+03 3.57795836e+03 24 -4.33964153e+02 7.48280048e+02 1.07321421e+03 25 -1.01677668e+03 -9.69774128e+02 3.08072003e+02 26 8.39815008e+02 6.36385114e+02 4.57165523e+03 27 -4.91248396e+02 -2.54796865e+01 6.35463585e+02 28 -1.72764751e+01 5.76203180e+01 5.48487476e+01 29 8.69273177e+02 -2.38661318e+03 2.05975996e+03 30 3.98331280e+02 9.75811881e+01 1.43541661e+02 31 5.70070802e+02 5.53100610e+02 2.82143468e+02 32 9.48751045e+01 4.08819903e+02 2.58316498e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 7644.536192162325 Forces: 1 -2.91357552e+02 -1.14708463e+02 -3.79279420e+02 2 -2.63703884e+02 -4.03511333e+03 -3.31461752e+03 3 4.38548508e+02 -3.27998362e+02 1.41864845e+02 4 -4.62234123e+02 3.41500190e+02 -1.45795763e+02 5 -5.07851993e+03 -5.49685765e+03 -4.69585965e+02 6 5.13272586e+03 5.40505169e+03 -2.23704365e+02 7 1.83971352e+02 -2.78828808e+02 3.43874755e+02 8 7.96000240e+02 -4.22355859e+03 3.66490954e+03 9 -9.96415001e+02 6.13650256e+02 -2.13319329e+02 10 1.71678788e+02 4.39095534e+02 -5.48987426e+02 11 -1.62376873e+03 4.00809390e+03 3.78027107e+03 12 -4.99837961e+03 1.12276801e+03 -2.86804651e+03 13 8.96241924e+01 2.85237487e+03 -4.52235048e+03 14 2.21544161e+02 1.02072116e+03 -7.41858850e+02 15 1.62045849e+03 -4.75769530e+02 1.31450798e+03 16 4.04562367e+03 2.17710308e+03 -4.71065359e+03 17 -1.24041859e+03 -1.50861472e+03 -1.48813153e+03 18 1.77451811e+02 1.86403037e+02 9.01927642e+01 19 1.89162056e+03 -9.16989056e+02 1.28125126e+03 20 -1.01827112e+03 1.88537254e+03 7.37764336e+02 21 -3.82759809e+03 -5.24092852e+02 -4.56729356e+03 22 2.92780022e+02 3.84273682e+01 -1.25985961e+02 23 3.92553933e+03 -1.30795047e+03 3.57795836e+03 24 -4.33964153e+02 7.48280048e+02 1.07321421e+03 25 -1.01677668e+03 -9.69774128e+02 3.08072003e+02 26 8.39815008e+02 6.36385114e+02 4.57165523e+03 27 -4.91248396e+02 -2.54796865e+01 6.35463585e+02 28 -1.72764751e+01 5.76203180e+01 5.48487476e+01 29 8.69273177e+02 -2.38661318e+03 2.05975996e+03 30 3.98331280e+02 9.75811881e+01 1.43541661e+02 31 5.70070802e+02 5.53100610e+02 2.82143468e+02 32 9.48751045e+01 4.08819903e+02 2.58316498e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Fl (Configuration in file "config-F-Fl.xyz") ----------------------------------------------------------------------------------------------------- Energy = 9216.450608147257 Forces: 1 -3.68299066e+02 -4.57023090e+02 -2.55141342e+02 2 1.96063009e+03 -1.96001086e+03 -1.16643840e+03 3 -1.23629282e+03 -2.33045397e+02 1.05255924e+03 4 -9.16965609e+02 2.27565471e+03 -1.51772755e+03 5 -4.02213704e+03 4.99778660e+02 -7.42484402e+03 6 2.38329481e+03 -1.00619860e+03 -2.15316604e+03 7 5.82054164e+03 -1.20443417e+03 5.61232454e+03 8 -5.08665978e+03 -7.20838714e+03 3.10288565e+03 9 -3.25863307e+03 -1.74461464e+03 -2.94826172e+02 10 2.05308058e+03 3.90383348e+03 -2.61122737e+02 11 -1.44289258e+02 6.61156877e+02 2.40691444e+02 12 -1.70519164e+02 2.58044204e+02 -1.14889617e+02 13 -1.29760353e+03 3.26895853e+03 -3.48074359e+03 14 2.71139083e+03 1.25254458e+02 -3.22752097e+03 15 5.59835154e+03 5.22269095e+03 3.20310997e+02 16 -2.78507365e+03 2.45640424e+02 2.98491423e+03 17 -3.35329290e+02 -2.58833806e+03 2.33026456e+03 18 7.79759132e+01 -4.84951443e+02 -6.38111777e+02 19 -3.92231128e+01 -2.73670272e+02 1.60638272e+02 20 -2.89216848e+02 -6.60778319e+01 2.50023057e+02 21 -4.04383539e+02 -8.63712140e+01 6.99830140e+02 22 1.23480666e+03 -1.65964719e+03 5.67390724e+02 23 1.83334268e+01 -1.08923093e+01 2.78529302e+01 24 7.96186943e+02 -7.27008273e+02 6.15370093e+02 25 -3.09667578e+03 -1.26174617e+03 -3.52260543e+03 26 5.65010901e+02 1.44049730e+03 -1.34364662e+03 27 3.36258782e+03 -2.50481712e+03 2.62327680e+03 28 -2.52334498e+03 3.57214470e+03 2.20341930e+03 29 -2.06924697e+03 1.08636143e+03 1.36998912e+03 30 6.09378466e+02 4.26738348e+02 -7.75197739e+01 31 4.53260757e+02 2.27594842e+02 4.41384586e+02 32 3.99063154e+02 2.62884870e+02 8.75178348e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fl (Configuration in file "config-T-Fl.xyz") ----------------------------------------------------------------------------------------------------- Energy = 9216.450608147257 Forces: 1 -3.68299066e+02 -4.57023090e+02 -2.55141342e+02 2 1.96063009e+03 -1.96001086e+03 -1.16643840e+03 3 -1.23629282e+03 -2.33045397e+02 1.05255924e+03 4 -9.16965609e+02 2.27565471e+03 -1.51772755e+03 5 -4.02213704e+03 4.99778660e+02 -7.42484402e+03 6 2.38329481e+03 -1.00619860e+03 -2.15316604e+03 7 5.82054164e+03 -1.20443417e+03 5.61232454e+03 8 -5.08665978e+03 -7.20838714e+03 3.10288565e+03 9 -3.25863307e+03 -1.74461464e+03 -2.94826172e+02 10 2.05308058e+03 3.90383348e+03 -2.61122737e+02 11 -1.44289258e+02 6.61156877e+02 2.40691444e+02 12 -1.70519164e+02 2.58044204e+02 -1.14889617e+02 13 -1.29760353e+03 3.26895853e+03 -3.48074359e+03 14 2.71139083e+03 1.25254458e+02 -3.22752097e+03 15 5.59835154e+03 5.22269095e+03 3.20310997e+02 16 -2.78507365e+03 2.45640424e+02 2.98491423e+03 17 -3.35329290e+02 -2.58833806e+03 2.33026456e+03 18 7.79759132e+01 -4.84951443e+02 -6.38111777e+02 19 -3.92231128e+01 -2.73670272e+02 1.60638272e+02 20 -2.89216848e+02 -6.60778319e+01 2.50023057e+02 21 -4.04383539e+02 -8.63712140e+01 6.99830140e+02 22 1.23480666e+03 -1.65964719e+03 5.67390724e+02 23 1.83334268e+01 -1.08923093e+01 2.78529302e+01 24 7.96186943e+02 -7.27008273e+02 6.15370093e+02 25 -3.09667578e+03 -1.26174617e+03 -3.52260543e+03 26 5.65010901e+02 1.44049730e+03 -1.34364662e+03 27 3.36258782e+03 -2.50481712e+03 2.62327680e+03 28 -2.52334498e+03 3.57214470e+03 2.20341930e+03 29 -2.06924697e+03 1.08636143e+03 1.36998912e+03 30 6.09378466e+02 4.26738348e+02 -7.75197739e+01 31 4.53260757e+02 2.27594842e+02 4.41384586e+02 32 3.99063154e+02 2.62884870e+02 8.75178348e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Fm (Configuration in file "config-F-Fm.xyz") ----------------------------------------------------------------------------------------------------- Energy = 77712.75506108366 Forces: 1 -1.25824532e+04 -1.36928958e+04 -2.53500894e+03 2 1.24492297e+04 1.33604922e+04 4.57730809e+02 3 -7.25116721e+03 -2.07213316e+04 -1.18367940e+04 4 -4.11324477e+04 -3.46132477e+04 -5.55590820e+03 5 -8.75455143e+03 -9.61493938e+03 -2.01277147e+03 6 8.48374888e+03 1.37911389e+04 -1.16003312e+04 7 4.13053520e+03 -1.04945937e+04 9.65700848e+03 8 1.93747212e+04 1.37641984e+04 -1.78536803e+04 9 -1.00681628e+03 -3.88129983e+02 -2.27378146e+03 10 -9.07956100e+03 1.08382264e+04 -4.98550647e+03 11 3.76500257e+04 3.36839256e+04 -1.48415182e+03 12 -2.12977082e+03 2.69646389e+03 8.67711004e+02 13 8.57750299e+03 -1.14506809e+04 2.63303450e+03 14 1.99868619e+03 1.26272824e+03 -1.96419180e+03 15 4.03389778e+02 8.68530644e+04 -1.27640326e+05 16 1.64125129e+04 8.14194427e+03 -1.22760234e+04 17 -2.31972049e+04 -1.79964133e+04 4.95628575e+03 18 -6.96229200e+03 3.35957200e+04 1.58817089e+04 19 -2.74525462e+03 -1.59073518e+03 4.37883007e+03 20 -3.44976482e+03 -8.54358105e+03 9.55214381e+03 21 1.69769106e+04 -1.60994335e+04 5.84947341e+03 22 3.19056538e+03 -8.65209796e+04 1.26430941e+05 23 6.25540248e+03 -5.33088155e+03 -2.55083462e+02 24 -6.61162834e+03 2.73611191e+03 4.78610032e+03 25 -5.00311987e+03 8.17371953e+03 -1.02822177e+04 26 -6.20910540e+04 5.80358389e+04 -2.21248130e+03 27 4.54790644e+03 8.93598351e+02 5.46452034e+03 28 -3.60150276e+02 1.34589529e+03 7.19002250e+02 29 4.67465214e+04 -6.05929211e+04 1.65379715e+04 30 8.20098480e+02 9.24485081e+02 -3.39591376e+01 31 3.77317070e+03 6.53240856e+03 5.02625747e+03 32 5.66308553e+02 1.02080436e+03 1.60349649e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fm (Configuration in file "config-T-Fm.xyz") ----------------------------------------------------------------------------------------------------- Energy = 77712.75506108366 Forces: 1 -1.25824532e+04 -1.36928958e+04 -2.53500894e+03 2 1.24492297e+04 1.33604922e+04 4.57730809e+02 3 -7.25116721e+03 -2.07213316e+04 -1.18367940e+04 4 -4.11324477e+04 -3.46132477e+04 -5.55590820e+03 5 -8.75455143e+03 -9.61493938e+03 -2.01277147e+03 6 8.48374888e+03 1.37911389e+04 -1.16003312e+04 7 4.13053520e+03 -1.04945937e+04 9.65700848e+03 8 1.93747212e+04 1.37641984e+04 -1.78536803e+04 9 -1.00681628e+03 -3.88129983e+02 -2.27378146e+03 10 -9.07956100e+03 1.08382264e+04 -4.98550647e+03 11 3.76500257e+04 3.36839256e+04 -1.48415182e+03 12 -2.12977082e+03 2.69646389e+03 8.67711004e+02 13 8.57750299e+03 -1.14506809e+04 2.63303450e+03 14 1.99868619e+03 1.26272824e+03 -1.96419180e+03 15 4.03389778e+02 8.68530644e+04 -1.27640326e+05 16 1.64125129e+04 8.14194427e+03 -1.22760234e+04 17 -2.31972049e+04 -1.79964133e+04 4.95628575e+03 18 -6.96229200e+03 3.35957200e+04 1.58817089e+04 19 -2.74525462e+03 -1.59073518e+03 4.37883007e+03 20 -3.44976482e+03 -8.54358105e+03 9.55214381e+03 21 1.69769106e+04 -1.60994335e+04 5.84947341e+03 22 3.19056538e+03 -8.65209796e+04 1.26430941e+05 23 6.25540248e+03 -5.33088155e+03 -2.55083462e+02 24 -6.61162834e+03 2.73611191e+03 4.78610032e+03 25 -5.00311987e+03 8.17371953e+03 -1.02822177e+04 26 -6.20910540e+04 5.80358389e+04 -2.21248130e+03 27 4.54790644e+03 8.93598351e+02 5.46452034e+03 28 -3.60150276e+02 1.34589529e+03 7.19002250e+02 29 4.67465214e+04 -6.05929211e+04 1.65379715e+04 30 8.20098480e+02 9.24485081e+02 -3.39591376e+01 31 3.77317070e+03 6.53240856e+03 5.02625747e+03 32 5.66308553e+02 1.02080436e+03 1.60349649e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Fr (Configuration in file "config-F-Fr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 7957263.530558463 Forces: 1 -2.41578590e+05 -4.28109658e+05 -3.30381895e+05 2 1.89259233e+06 -6.54541417e+05 -1.25632286e+06 3 -2.67650716e+06 -8.86346927e+05 3.20556136e+06 4 -1.79769181e+06 -7.41888078e+05 1.11476600e+06 5 2.16255813e+06 -1.73746130e+06 -4.96101009e+06 6 8.31673012e+04 5.03059112e+03 -4.89631520e+04 7 3.85546922e+04 -4.70630892e+04 -3.31036453e+04 8 1.02866151e+06 1.92631776e+06 1.73454823e+06 9 -1.37306691e+06 1.27557257e+06 -4.44205024e+05 10 3.32415074e+04 6.76055190e+04 -1.37629905e+05 11 1.31972425e+06 9.29325527e+05 -5.03975425e+05 12 -1.41703956e+05 5.75038258e+04 8.05186219e+04 13 -3.79200620e+06 -4.54296348e+06 -6.76482463e+05 14 4.33594978e+06 4.43109225e+06 -3.17897577e+05 15 2.46871552e+05 -1.74097838e+05 -1.79619096e+05 16 -5.57547417e+05 4.42093970e+05 4.94454815e+05 17 -1.05902293e+06 -1.43571346e+06 -1.21338666e+06 18 4.22789251e+06 -6.27964718e+05 -3.36490293e+06 19 -8.42279867e+04 -2.49235481e+05 2.41712129e+05 20 -3.00691175e+06 3.20797813e+05 4.90405839e+06 21 1.69497674e+05 -1.88116291e+06 -1.53378206e+06 22 6.47433736e+05 -2.37040920e+06 -2.16419163e+06 23 5.63378401e+04 -5.15703713e+04 5.72503114e+04 24 -1.68779919e+05 1.68046803e+06 1.62691094e+06 25 -4.13471617e+06 9.98647143e+05 -2.79204467e+06 26 -4.99437472e+06 4.14013105e+06 -3.86756018e+05 27 2.85921103e+06 3.58381829e+05 3.81842458e+06 28 -1.20685569e+05 1.38796199e+05 8.43633869e+04 29 3.44379084e+06 -4.75118403e+06 -2.99079520e+05 30 1.67553165e+06 1.73633494e+06 -2.53693817e+05 31 1.29538766e+05 1.61877858e+06 2.81759102e+06 32 -2.01734018e+05 4.52834371e+05 7.17268662e+05 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fr (Configuration in file "config-T-Fr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 7957263.530558463 Forces: 1 -2.41578590e+05 -4.28109658e+05 -3.30381895e+05 2 1.89259233e+06 -6.54541417e+05 -1.25632286e+06 3 -2.67650716e+06 -8.86346927e+05 3.20556136e+06 4 -1.79769181e+06 -7.41888078e+05 1.11476600e+06 5 2.16255813e+06 -1.73746130e+06 -4.96101009e+06 6 8.31673012e+04 5.03059112e+03 -4.89631520e+04 7 3.85546922e+04 -4.70630892e+04 -3.31036453e+04 8 1.02866151e+06 1.92631776e+06 1.73454823e+06 9 -1.37306691e+06 1.27557257e+06 -4.44205024e+05 10 3.32415074e+04 6.76055190e+04 -1.37629905e+05 11 1.31972425e+06 9.29325527e+05 -5.03975425e+05 12 -1.41703956e+05 5.75038258e+04 8.05186219e+04 13 -3.79200620e+06 -4.54296348e+06 -6.76482463e+05 14 4.33594978e+06 4.43109225e+06 -3.17897577e+05 15 2.46871552e+05 -1.74097838e+05 -1.79619096e+05 16 -5.57547417e+05 4.42093970e+05 4.94454815e+05 17 -1.05902293e+06 -1.43571346e+06 -1.21338666e+06 18 4.22789251e+06 -6.27964718e+05 -3.36490293e+06 19 -8.42279867e+04 -2.49235481e+05 2.41712129e+05 20 -3.00691175e+06 3.20797813e+05 4.90405839e+06 21 1.69497674e+05 -1.88116291e+06 -1.53378206e+06 22 6.47433736e+05 -2.37040920e+06 -2.16419163e+06 23 5.63378401e+04 -5.15703713e+04 5.72503114e+04 24 -1.68779919e+05 1.68046803e+06 1.62691094e+06 25 -4.13471617e+06 9.98647143e+05 -2.79204467e+06 26 -4.99437472e+06 4.14013105e+06 -3.86756018e+05 27 2.85921103e+06 3.58381829e+05 3.81842458e+06 28 -1.20685569e+05 1.38796199e+05 8.43633869e+04 29 3.44379084e+06 -4.75118403e+06 -2.99079520e+05 30 1.67553165e+06 1.73633494e+06 -2.53693817e+05 31 1.29538766e+05 1.61877858e+06 2.81759102e+06 32 -2.01734018e+05 4.52834371e+05 7.17268662e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ga (Configuration in file "config-F-Ga.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1616.9849722676456 Forces: 1 -4.97361023e+02 -1.43792334e+03 -1.33999182e+03 2 1.84620879e+03 6.35740336e+02 -1.52394672e+03 3 -1.73036033e+02 -3.02781677e+02 5.69909320e+02 4 -1.55718143e+03 1.01840212e+03 2.61636944e+03 5 -4.64267461e+02 -5.70727623e+02 -4.01403474e+02 6 9.55686994e+02 4.06412826e+02 -4.40672735e+02 7 4.20719733e+01 -6.38812204e+01 2.88889547e+01 8 -1.75149235e+02 2.03453449e+02 4.36986586e+02 9 -6.69941577e+00 6.12623669e+00 -3.38240217e+00 10 -1.76096601e+00 2.29819681e+01 -1.25262837e+01 11 -1.76054615e+02 2.29602061e+02 -3.64080049e+02 12 -2.06948166e+01 5.26839391e+01 -4.66569235e+01 13 2.97485880e+01 5.06248908e+01 -8.22995488e+01 14 -9.72932194e+00 6.85521433e+01 -6.91548098e+01 15 1.81073763e+02 -1.85761594e+02 -2.95370868e+01 16 -2.76117962e+02 7.24140537e+02 -7.60497352e+02 17 -8.57874098e+00 -2.29996079e+01 1.30333931e+01 18 -5.72747701e+02 -1.13188272e+03 2.43179406e+02 19 -2.58503853e+02 -1.80021938e+02 1.84539277e+01 20 -2.28044650e+02 -2.14185072e+02 4.48441901e+01 21 -3.12094202e+02 -4.02690989e+02 -6.25441734e+01 22 4.17066691e+02 4.82182332e+02 -3.37134310e+02 23 5.49773611e+02 -5.02237182e+02 1.29667713e+02 24 -3.44968297e+02 5.74560421e+02 3.07864434e+02 25 -3.72339845e+02 -3.42542284e+01 -4.46888636e+02 26 -4.34319261e+02 1.49045516e+02 -4.53349635e+02 27 5.25961280e+02 1.74341226e+02 4.72237755e+02 28 -5.09253076e+01 7.32715911e+01 4.85007328e+01 29 6.25191917e+02 1.88600736e+02 6.15264655e+02 30 3.86853253e+02 5.26434011e+01 2.92983376e+02 31 5.16804730e+00 -1.93743881e+01 2.46757480e+01 32 3.75769224e+02 -4.46441564e+01 5.11206328e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ga (Configuration in file "config-T-Ga.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1616.9849722676456 Forces: 1 -4.97361023e+02 -1.43792334e+03 -1.33999182e+03 2 1.84620879e+03 6.35740336e+02 -1.52394672e+03 3 -1.73036033e+02 -3.02781677e+02 5.69909320e+02 4 -1.55718143e+03 1.01840212e+03 2.61636944e+03 5 -4.64267461e+02 -5.70727623e+02 -4.01403474e+02 6 9.55686994e+02 4.06412826e+02 -4.40672735e+02 7 4.20719733e+01 -6.38812204e+01 2.88889547e+01 8 -1.75149235e+02 2.03453449e+02 4.36986586e+02 9 -6.69941577e+00 6.12623669e+00 -3.38240217e+00 10 -1.76096601e+00 2.29819681e+01 -1.25262837e+01 11 -1.76054615e+02 2.29602061e+02 -3.64080049e+02 12 -2.06948166e+01 5.26839391e+01 -4.66569235e+01 13 2.97485880e+01 5.06248908e+01 -8.22995488e+01 14 -9.72932194e+00 6.85521433e+01 -6.91548098e+01 15 1.81073763e+02 -1.85761594e+02 -2.95370868e+01 16 -2.76117962e+02 7.24140537e+02 -7.60497352e+02 17 -8.57874098e+00 -2.29996079e+01 1.30333931e+01 18 -5.72747701e+02 -1.13188272e+03 2.43179406e+02 19 -2.58503853e+02 -1.80021938e+02 1.84539277e+01 20 -2.28044650e+02 -2.14185072e+02 4.48441901e+01 21 -3.12094202e+02 -4.02690989e+02 -6.25441734e+01 22 4.17066691e+02 4.82182332e+02 -3.37134310e+02 23 5.49773611e+02 -5.02237182e+02 1.29667713e+02 24 -3.44968297e+02 5.74560421e+02 3.07864434e+02 25 -3.72339845e+02 -3.42542284e+01 -4.46888636e+02 26 -4.34319261e+02 1.49045516e+02 -4.53349635e+02 27 5.25961280e+02 1.74341226e+02 4.72237755e+02 28 -5.09253076e+01 7.32715911e+01 4.85007328e+01 29 6.25191917e+02 1.88600736e+02 6.15264655e+02 30 3.86853253e+02 5.26434011e+01 2.92983376e+02 31 5.16804730e+00 -1.93743881e+01 2.46757480e+01 32 3.75769224e+02 -4.46441564e+01 5.11206328e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Gd (Configuration in file "config-F-Gd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1342199.039017868 Forces: 1 -5.93640849e+05 -2.97432292e+05 -2.88566589e+05 2 4.22390835e+05 3.75088450e+05 -4.65731043e+04 3 2.16349758e+05 -1.79946833e+05 2.09392007e+05 4 -1.91485020e+05 -1.28395304e+05 -2.02565198e+05 5 -1.72750065e+05 -6.19985082e+04 -2.69051094e+05 6 1.35330118e+05 -4.70412700e+04 -1.25433451e+05 7 4.20297798e+05 -4.39833000e+05 2.19038062e+05 8 -7.67345050e+05 2.44556190e+05 -2.97178354e+05 9 -1.65115401e+05 4.52492644e+04 -1.72302819e+05 10 -3.49305762e+04 2.64396320e+04 -4.52381177e+04 11 2.10045696e+05 1.44344071e+05 1.33192028e+05 12 -1.08552448e+04 1.31899927e+04 4.29599139e+03 13 -9.45996316e+04 3.35620458e+04 -1.62383351e+05 14 8.45099777e+04 8.35958272e+04 -1.39944085e+05 15 5.83642519e+05 -4.34259155e+05 -1.75890812e+05 16 -7.92082324e+05 6.98121486e+05 -4.37748931e+05 17 -8.58387897e+04 -1.40897935e+05 1.04131783e+05 18 -3.61349920e+04 3.77716101e+04 -1.41435800e+05 19 -2.56453586e+05 -2.37896122e+05 3.41913678e+05 20 -1.27195174e+05 5.25793154e+04 8.00495262e+04 21 9.48179801e+04 -2.95856110e+05 -3.78587510e+05 22 5.07317414e+05 1.21887198e+05 4.37916422e+05 23 1.77737249e+05 -6.59369386e+04 5.68536605e+04 24 2.72426918e+05 4.35223788e+05 2.16494199e+05 25 -6.73425316e+04 1.47829233e+05 1.40156767e+05 26 -1.19115474e+05 9.38256158e+04 -8.64185680e+04 27 -3.11992116e+04 -6.31601656e+04 8.92492013e+04 28 -5.11135745e+03 6.55577919e+03 7.12284699e+03 29 -2.78050589e+05 -3.90814057e+05 2.89020682e+05 30 6.94261983e+05 2.02420660e+05 3.38351142e+05 31 2.12113412e+05 -2.13116642e+05 1.13125350e+05 32 -2.01995790e+05 2.34344174e+05 1.89014438e+05 MONOATOMIC STRUCTURE (pbc=True)-- Species = Gd (Configuration in file "config-T-Gd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1342199.039017868 Forces: 1 -5.93640849e+05 -2.97432292e+05 -2.88566589e+05 2 4.22390835e+05 3.75088450e+05 -4.65731043e+04 3 2.16349758e+05 -1.79946833e+05 2.09392007e+05 4 -1.91485020e+05 -1.28395304e+05 -2.02565198e+05 5 -1.72750065e+05 -6.19985082e+04 -2.69051094e+05 6 1.35330118e+05 -4.70412700e+04 -1.25433451e+05 7 4.20297798e+05 -4.39833000e+05 2.19038062e+05 8 -7.67345050e+05 2.44556190e+05 -2.97178354e+05 9 -1.65115401e+05 4.52492644e+04 -1.72302819e+05 10 -3.49305762e+04 2.64396320e+04 -4.52381177e+04 11 2.10045696e+05 1.44344071e+05 1.33192028e+05 12 -1.08552448e+04 1.31899927e+04 4.29599139e+03 13 -9.45996316e+04 3.35620458e+04 -1.62383351e+05 14 8.45099777e+04 8.35958272e+04 -1.39944085e+05 15 5.83642519e+05 -4.34259155e+05 -1.75890812e+05 16 -7.92082324e+05 6.98121486e+05 -4.37748931e+05 17 -8.58387897e+04 -1.40897935e+05 1.04131783e+05 18 -3.61349920e+04 3.77716101e+04 -1.41435800e+05 19 -2.56453586e+05 -2.37896122e+05 3.41913678e+05 20 -1.27195174e+05 5.25793154e+04 8.00495262e+04 21 9.48179801e+04 -2.95856110e+05 -3.78587510e+05 22 5.07317414e+05 1.21887198e+05 4.37916422e+05 23 1.77737249e+05 -6.59369386e+04 5.68536605e+04 24 2.72426918e+05 4.35223788e+05 2.16494199e+05 25 -6.73425316e+04 1.47829233e+05 1.40156767e+05 26 -1.19115474e+05 9.38256158e+04 -8.64185680e+04 27 -3.11992116e+04 -6.31601656e+04 8.92492013e+04 28 -5.11135745e+03 6.55577919e+03 7.12284699e+03 29 -2.78050589e+05 -3.90814057e+05 2.89020682e+05 30 6.94261983e+05 2.02420660e+05 3.38351142e+05 31 2.12113412e+05 -2.13116642e+05 1.13125350e+05 32 -2.01995790e+05 2.34344174e+05 1.89014438e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ge (Configuration in file "config-F-Ge.xyz") ----------------------------------------------------------------------------------------------------- Energy = 3514.4402045699885 Forces: 1 -2.12818976e+02 -8.03011215e+02 -1.06884712e+03 2 -2.64132389e+02 1.56903867e+02 -1.23803037e+02 3 3.12352228e+02 -2.47614824e+02 -1.40332920e+02 4 7.63321328e-01 3.38903771e+03 -1.73675654e+03 5 -5.58632413e+02 -1.64816036e+02 -4.99088803e+02 6 4.42595928e+01 1.00456916e+01 -3.14300835e+01 7 8.30462461e+02 -5.33150814e+01 4.79160405e+02 8 3.07050362e+02 -1.02861107e+03 1.45910190e+03 9 -3.41825802e+02 -1.10826447e+03 -7.86369321e+02 10 -2.65085502e+01 7.48522389e+02 -4.25623096e+02 11 4.89741191e+02 -4.30856213e+02 -8.99832353e+02 12 -2.94834352e+02 9.10351384e+02 6.54658298e+02 13 1.50828765e+02 6.09466458e+02 -1.39532033e+03 14 -9.94893590e-02 9.49626707e+00 -1.72434236e+01 15 8.09410823e+01 -1.57396021e+02 -2.26173316e+02 16 3.62348863e+02 3.16570517e+02 1.89608548e+02 17 -4.85031601e+02 -2.54078050e+03 2.75012688e+03 18 9.17715387e+02 -1.09478203e+03 4.63530481e+02 19 -3.88445012e+01 4.35698466e-01 4.09275495e+01 20 -6.00162288e+01 -2.28563429e+01 3.43062639e+01 21 1.41373179e+02 -1.84785052e+01 8.50195047e+01 22 7.67838484e+03 2.56891934e+02 -8.54501126e+03 23 7.89317524e+01 -1.67615313e+02 3.85469470e+01 24 -7.73969901e+03 -2.07612789e+02 8.49923518e+03 25 -1.31096282e+03 5.51155081e+02 2.41592328e+02 26 -1.21342602e+02 8.08957031e+02 6.53266083e+02 27 -4.38600433e+02 -1.79280631e+02 4.84041047e+02 28 4.60498399e+00 -6.92397871e+00 -3.37931489e+00 29 3.48216761e+02 -2.95533482e+02 -8.09042480e+02 30 -4.82441754e+02 2.06947464e+03 -2.10988966e+03 31 6.27244430e+02 -1.76367420e+03 2.35372271e+03 32 5.71730003e-01 4.54114028e+02 3.91298931e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ge (Configuration in file "config-T-Ge.xyz") ----------------------------------------------------------------------------------------------------- Energy = 3514.4402045699885 Forces: 1 -2.12818976e+02 -8.03011215e+02 -1.06884712e+03 2 -2.64132389e+02 1.56903867e+02 -1.23803037e+02 3 3.12352228e+02 -2.47614824e+02 -1.40332920e+02 4 7.63321328e-01 3.38903771e+03 -1.73675654e+03 5 -5.58632413e+02 -1.64816036e+02 -4.99088803e+02 6 4.42595928e+01 1.00456916e+01 -3.14300835e+01 7 8.30462461e+02 -5.33150814e+01 4.79160405e+02 8 3.07050362e+02 -1.02861107e+03 1.45910190e+03 9 -3.41825802e+02 -1.10826447e+03 -7.86369321e+02 10 -2.65085502e+01 7.48522389e+02 -4.25623096e+02 11 4.89741191e+02 -4.30856213e+02 -8.99832353e+02 12 -2.94834352e+02 9.10351384e+02 6.54658298e+02 13 1.50828765e+02 6.09466458e+02 -1.39532033e+03 14 -9.94893590e-02 9.49626707e+00 -1.72434236e+01 15 8.09410823e+01 -1.57396021e+02 -2.26173316e+02 16 3.62348863e+02 3.16570517e+02 1.89608548e+02 17 -4.85031601e+02 -2.54078050e+03 2.75012688e+03 18 9.17715387e+02 -1.09478203e+03 4.63530481e+02 19 -3.88445012e+01 4.35698466e-01 4.09275495e+01 20 -6.00162288e+01 -2.28563429e+01 3.43062639e+01 21 1.41373179e+02 -1.84785052e+01 8.50195047e+01 22 7.67838484e+03 2.56891934e+02 -8.54501126e+03 23 7.89317524e+01 -1.67615313e+02 3.85469470e+01 24 -7.73969901e+03 -2.07612789e+02 8.49923518e+03 25 -1.31096282e+03 5.51155081e+02 2.41592328e+02 26 -1.21342602e+02 8.08957031e+02 6.53266083e+02 27 -4.38600433e+02 -1.79280631e+02 4.84041047e+02 28 4.60498399e+00 -6.92397871e+00 -3.37931489e+00 29 3.48216761e+02 -2.95533482e+02 -8.09042480e+02 30 -4.82441754e+02 2.06947464e+03 -2.10988966e+03 31 6.27244430e+02 -1.76367420e+03 2.35372271e+03 32 5.71730003e-01 4.54114028e+02 3.91298931e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = H (Configuration in file "config-F-H.xyz") ----------------------------------------------------------------------------------------------------- Energy = -0.37278955353233706 Forces: 1 3.08555093e-02 3.77261681e-03 2.16385714e-02 2 5.83331229e-02 9.38751675e-03 5.27624255e-02 3 -3.66435938e-02 7.18878301e-03 -2.16431933e-03 4 3.71107658e-02 6.38933696e-02 3.11762927e-02 5 6.87812927e-02 1.04895927e-01 5.78230571e-02 6 -1.49486063e-01 -3.59519804e-02 6.89610975e-02 7 -4.10934940e-02 5.89755382e-02 -1.86208866e-02 8 6.30915365e-02 3.54496439e-02 -8.01804762e-02 9 2.87395834e-02 1.18215557e-02 3.25847073e-02 10 -1.59725943e-02 -1.38715107e-02 2.23619519e-02 11 -3.05813173e-02 -9.36047130e-02 6.76100612e-02 12 2.73734589e-02 -4.02165166e-02 9.45529387e-03 13 3.12260861e-02 -4.23861531e-02 6.95650082e-02 14 -3.25886002e-02 -1.98246843e-02 1.67671283e-02 15 -7.53441549e-02 -7.66566822e-02 1.08096946e-02 16 1.76133858e-02 -2.35145891e-02 -1.40573879e-02 17 9.18363399e-03 2.90114628e-02 1.89439448e-02 18 1.00817266e-02 8.24935897e-02 -7.79482245e-02 19 9.98454773e-03 1.10447886e-02 -2.26629156e-02 20 1.92623803e-02 -1.18817533e-02 -2.95343375e-02 21 3.15951618e-02 6.47387705e-02 1.37614915e-02 22 -7.96929779e-02 2.35463804e-02 -2.12502769e-02 23 -1.43749944e-02 1.69236339e-02 -2.57351150e-03 24 3.32391352e-02 1.10812151e-03 -6.84191690e-02 25 5.49942659e-02 -1.81764935e-02 -4.67651198e-02 26 -7.27234362e-02 -3.37810992e-02 2.55576163e-02 27 1.54848411e-02 -9.16654326e-03 -3.90041333e-02 28 6.11423613e-02 -8.71071614e-03 -5.53186872e-02 29 2.76128381e-02 1.11116237e-02 4.75003214e-02 30 -7.90958522e-02 -4.87163617e-02 5.56720004e-02 31 -8.45621131e-02 1.61605072e-02 -4.93343819e-02 32 7.64535582e-02 -7.50640325e-02 -9.51168367e-02 MONOATOMIC STRUCTURE (pbc=True)-- Species = H (Configuration in file "config-T-H.xyz") ----------------------------------------------------------------------------------------------------- Energy = -0.37278955353233706 Forces: 1 3.08555093e-02 3.77261681e-03 2.16385714e-02 2 5.83331229e-02 9.38751675e-03 5.27624255e-02 3 -3.66435938e-02 7.18878301e-03 -2.16431933e-03 4 3.71107658e-02 6.38933696e-02 3.11762927e-02 5 6.87812927e-02 1.04895927e-01 5.78230571e-02 6 -1.49486063e-01 -3.59519804e-02 6.89610975e-02 7 -4.10934940e-02 5.89755382e-02 -1.86208866e-02 8 6.30915365e-02 3.54496439e-02 -8.01804762e-02 9 2.87395834e-02 1.18215557e-02 3.25847073e-02 10 -1.59725943e-02 -1.38715107e-02 2.23619519e-02 11 -3.05813173e-02 -9.36047130e-02 6.76100612e-02 12 2.73734589e-02 -4.02165166e-02 9.45529387e-03 13 3.12260861e-02 -4.23861531e-02 6.95650082e-02 14 -3.25886002e-02 -1.98246843e-02 1.67671283e-02 15 -7.53441549e-02 -7.66566822e-02 1.08096946e-02 16 1.76133858e-02 -2.35145891e-02 -1.40573879e-02 17 9.18363399e-03 2.90114628e-02 1.89439448e-02 18 1.00817266e-02 8.24935897e-02 -7.79482245e-02 19 9.98454773e-03 1.10447886e-02 -2.26629156e-02 20 1.92623803e-02 -1.18817533e-02 -2.95343375e-02 21 3.15951618e-02 6.47387705e-02 1.37614915e-02 22 -7.96929779e-02 2.35463804e-02 -2.12502769e-02 23 -1.43749944e-02 1.69236339e-02 -2.57351150e-03 24 3.32391352e-02 1.10812151e-03 -6.84191690e-02 25 5.49942659e-02 -1.81764935e-02 -4.67651198e-02 26 -7.27234362e-02 -3.37810992e-02 2.55576163e-02 27 1.54848411e-02 -9.16654326e-03 -3.90041333e-02 28 6.11423613e-02 -8.71071614e-03 -5.53186872e-02 29 2.76128381e-02 1.11116237e-02 4.75003214e-02 30 -7.90958522e-02 -4.87163617e-02 5.56720004e-02 31 -8.45621131e-02 1.61605072e-02 -4.93343819e-02 32 7.64535582e-02 -7.50640325e-02 -9.51168367e-02 MONOATOMIC STRUCTURE (pbc=False)-- Species = He (Configuration in file "config-F-He.xyz") ----------------------------------------------------------------------------------------------------- Energy = 23222.971654680503 Forces: 1 -2.03708711e-01 -1.07018406e+00 -5.79038119e-01 2 9.17361640e+00 -2.61724589e+01 -1.94874550e+01 3 -1.78492153e+00 6.43195619e-01 -2.75736588e+00 4 -2.34155942e+03 -3.30617957e+03 -1.49368941e+04 5 -4.25456428e-03 6.88368784e-03 8.41626185e-03 6 -1.95452704e+02 -1.89162954e+02 -5.91229286e+02 7 -7.36418112e-03 8.14392817e-03 3.37381692e-04 8 6.82393199e+00 -2.62937590e+01 -5.20161131e+00 9 -6.74520157e+05 -5.11313333e+05 3.25083109e+05 10 6.74233563e+05 5.11697569e+05 -3.25527114e+05 11 -8.65398634e+05 3.60248312e+05 1.28169168e+05 12 4.82845023e-03 -4.11045208e-03 4.78338540e-03 13 2.72511459e+02 -3.66408254e+02 4.44267128e+02 14 -4.29711273e+01 2.73813030e+01 -2.33748862e+01 15 6.90093578e+01 1.91367063e+01 -4.75899732e+01 16 -5.13027540e-03 -1.75884424e-02 1.38228898e-03 17 -6.87852615e+00 -6.51389908e+00 -2.06326987e+00 18 3.05517803e+04 -1.65378948e+04 5.34499059e+03 19 6.93625078e+01 1.90431438e+02 -1.67235806e+02 20 -6.48949135e+01 -1.86782277e+02 1.73304726e+02 21 8.05979007e-03 -1.69795769e-01 -1.06202132e-01 22 1.38002938e+01 -8.28746274e+00 1.17198252e+01 23 1.27313526e-01 -2.27495074e-01 3.36544006e-01 24 -1.18083429e-01 2.98666302e-01 -2.93129994e-01 25 -1.16344700e+03 -3.94426455e+03 2.40293140e+03 26 1.95720554e+03 8.22547185e+02 -1.25297197e+03 27 7.07045652e-03 1.60847198e-01 6.20806939e-01 28 -1.95752695e+03 -8.22570117e+02 1.25300105e+03 29 8.38354216e+05 -3.36422113e+05 -1.20956974e+05 30 1.55665391e+02 1.50924597e+02 6.50430039e+02 31 6.34856513e-02 4.19400982e-02 2.18579549e-02 32 3.22556503e-01 2.96636377e-03 -4.32511810e-02 MONOATOMIC STRUCTURE (pbc=True)-- Species = He (Configuration in file "config-T-He.xyz") ----------------------------------------------------------------------------------------------------- Energy = 23222.971654680503 Forces: 1 -2.03708711e-01 -1.07018406e+00 -5.79038119e-01 2 9.17361640e+00 -2.61724589e+01 -1.94874550e+01 3 -1.78492153e+00 6.43195619e-01 -2.75736588e+00 4 -2.34155942e+03 -3.30617957e+03 -1.49368941e+04 5 -4.25456428e-03 6.88368784e-03 8.41626185e-03 6 -1.95452704e+02 -1.89162954e+02 -5.91229286e+02 7 -7.36418112e-03 8.14392817e-03 3.37381692e-04 8 6.82393199e+00 -2.62937590e+01 -5.20161131e+00 9 -6.74520157e+05 -5.11313333e+05 3.25083109e+05 10 6.74233563e+05 5.11697569e+05 -3.25527114e+05 11 -8.65398634e+05 3.60248312e+05 1.28169168e+05 12 4.82845023e-03 -4.11045208e-03 4.78338540e-03 13 2.72511459e+02 -3.66408254e+02 4.44267128e+02 14 -4.29711273e+01 2.73813030e+01 -2.33748862e+01 15 6.90093578e+01 1.91367063e+01 -4.75899732e+01 16 -5.13027540e-03 -1.75884424e-02 1.38228898e-03 17 -6.87852615e+00 -6.51389908e+00 -2.06326987e+00 18 3.05517803e+04 -1.65378948e+04 5.34499059e+03 19 6.93625078e+01 1.90431438e+02 -1.67235806e+02 20 -6.48949135e+01 -1.86782277e+02 1.73304726e+02 21 8.05979007e-03 -1.69795769e-01 -1.06202132e-01 22 1.38002938e+01 -8.28746274e+00 1.17198252e+01 23 1.27313526e-01 -2.27495074e-01 3.36544006e-01 24 -1.18083429e-01 2.98666302e-01 -2.93129994e-01 25 -1.16344700e+03 -3.94426455e+03 2.40293140e+03 26 1.95720554e+03 8.22547185e+02 -1.25297197e+03 27 7.07045652e-03 1.60847198e-01 6.20806939e-01 28 -1.95752695e+03 -8.22570117e+02 1.25300105e+03 29 8.38354216e+05 -3.36422113e+05 -1.20956974e+05 30 1.55665391e+02 1.50924597e+02 6.50430039e+02 31 6.34856513e-02 4.19400982e-02 2.18579549e-02 32 3.22556503e-01 2.96636377e-03 -4.32511810e-02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Hf (Configuration in file "config-F-Hf.xyz") ----------------------------------------------------------------------------------------------------- Energy = 610092.6196824084 Forces: 1 -8.48941150e+03 -6.44761666e+04 -4.22649840e+04 2 3.87545478e+03 -8.10395327e+04 -1.66430412e+05 3 1.55156131e+04 -1.23237979e+05 -1.20527792e+05 4 -2.91370916e+04 4.81394478e+04 2.74564194e+04 5 -7.90566557e+04 -7.60672675e+04 -3.84362067e+04 6 3.21375919e+05 1.11543324e+05 -5.56093934e+05 7 2.28474008e+05 -3.60677806e+05 1.30423123e+05 8 -4.68734296e+05 2.11634637e+05 3.21499240e+05 9 -1.02018677e+05 -6.38669863e+04 -9.92648070e+03 10 7.22851915e+04 8.88512916e+04 -1.11465190e+04 11 -1.45657922e+04 8.55991801e+04 1.64724892e+05 12 -2.67315069e+03 4.11754258e+03 6.40867947e+02 13 -1.37226469e+05 -3.89376247e+05 -4.35974927e+05 14 8.71704150e+04 5.22837246e+04 -7.59384729e+04 15 2.61113893e+05 -1.57834595e+05 1.50738493e+05 16 -1.77465616e+05 4.96544622e+05 3.04414547e+05 17 -3.48453682e+04 -9.98629507e+03 2.04260089e+04 18 -8.48175584e+04 1.80737450e+05 5.90024203e+04 19 2.19793174e+05 -3.25438825e+05 -4.60234402e+04 20 -2.75005356e+05 2.30786058e+05 1.09379746e+05 21 7.60082879e+04 -9.71355121e+04 1.87412117e+04 22 4.90848623e+04 1.09679806e+05 8.80554211e+04 23 8.17800599e+04 -8.29307140e+04 7.94342041e+03 24 -7.23957512e+04 7.44812699e+04 5.15864719e+04 25 -1.55249713e+05 6.64506038e+03 -1.60452615e+05 26 -2.51550480e+04 9.83334666e+03 -4.60213449e+04 27 1.79967704e+05 5.43159302e+04 1.59795844e+05 28 -1.14788856e+04 1.02946168e+04 8.60778831e+03 29 1.85573935e+04 1.52174906e+04 -4.66195857e+03 30 2.87178472e+04 3.09741344e+04 3.97530819e+04 31 1.64330836e+04 5.49833001e+02 4.16318457e+03 32 1.81619331e+04 9.83916029e+03 4.65469063e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Hf (Configuration in file "config-T-Hf.xyz") ----------------------------------------------------------------------------------------------------- Energy = 610092.6196824084 Forces: 1 -8.48941150e+03 -6.44761666e+04 -4.22649840e+04 2 3.87545478e+03 -8.10395327e+04 -1.66430412e+05 3 1.55156131e+04 -1.23237979e+05 -1.20527792e+05 4 -2.91370916e+04 4.81394478e+04 2.74564194e+04 5 -7.90566557e+04 -7.60672675e+04 -3.84362067e+04 6 3.21375919e+05 1.11543324e+05 -5.56093934e+05 7 2.28474008e+05 -3.60677806e+05 1.30423123e+05 8 -4.68734296e+05 2.11634637e+05 3.21499240e+05 9 -1.02018677e+05 -6.38669863e+04 -9.92648070e+03 10 7.22851915e+04 8.88512916e+04 -1.11465190e+04 11 -1.45657922e+04 8.55991801e+04 1.64724892e+05 12 -2.67315069e+03 4.11754258e+03 6.40867947e+02 13 -1.37226469e+05 -3.89376247e+05 -4.35974927e+05 14 8.71704150e+04 5.22837246e+04 -7.59384729e+04 15 2.61113893e+05 -1.57834595e+05 1.50738493e+05 16 -1.77465616e+05 4.96544622e+05 3.04414547e+05 17 -3.48453682e+04 -9.98629507e+03 2.04260089e+04 18 -8.48175584e+04 1.80737450e+05 5.90024203e+04 19 2.19793174e+05 -3.25438825e+05 -4.60234402e+04 20 -2.75005356e+05 2.30786058e+05 1.09379746e+05 21 7.60082879e+04 -9.71355121e+04 1.87412117e+04 22 4.90848623e+04 1.09679806e+05 8.80554211e+04 23 8.17800599e+04 -8.29307140e+04 7.94342041e+03 24 -7.23957512e+04 7.44812699e+04 5.15864719e+04 25 -1.55249713e+05 6.64506038e+03 -1.60452615e+05 26 -2.51550480e+04 9.83334666e+03 -4.60213449e+04 27 1.79967704e+05 5.43159302e+04 1.59795844e+05 28 -1.14788856e+04 1.02946168e+04 8.60778831e+03 29 1.85573935e+04 1.52174906e+04 -4.66195857e+03 30 2.87178472e+04 3.09741344e+04 3.97530819e+04 31 1.64330836e+04 5.49833001e+02 4.16318457e+03 32 1.81619331e+04 9.83916029e+03 4.65469063e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Hg (Configuration in file "config-F-Hg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 167.57441528635349 Forces: 1 -3.50804004e+00 -1.98871546e+00 -3.94006516e+00 2 -4.52821711e+01 -6.41696860e+00 -4.02640311e+01 3 6.90789332e+01 -1.10493982e+02 -2.58928908e+01 4 -7.65465637e+01 1.13430934e+02 -1.26614140e+01 5 2.56172436e-01 -1.24314088e+00 -8.93182472e-01 6 2.48557617e+01 -7.58482150e+01 -9.14390748e+01 7 6.87481081e+00 -3.40689021e+00 -5.02255535e+00 8 3.95380566e+01 -9.79874497e+00 3.94078308e+01 9 -6.56331964e+00 4.66985844e+00 -1.82844315e+00 10 -4.24745713e+00 1.09571723e+01 -1.43692148e+01 11 -1.15184083e+01 -4.88853156e+01 -2.30977575e+01 12 -4.60509342e+00 5.91284086e+00 -5.49622503e+00 13 4.50053142e+00 1.96178615e+01 -1.12711861e+01 14 9.90247912e-01 1.29516188e+00 -4.22410281e-01 15 -6.70763382e+00 7.87175641e+01 8.10828946e+01 16 1.32033074e+02 2.97645888e+01 -1.19940671e+02 17 -1.81473792e+01 -2.96669738e+01 1.41041179e+01 18 -2.58040329e+01 -2.67615077e+01 -3.69434080e-02 19 3.53342070e+01 -6.39722104e+01 1.10670981e+01 20 -4.04043297e+01 6.44729914e+01 8.26316437e+00 21 -1.47015137e+00 -8.02340665e+00 3.26738697e+00 22 1.03268063e+01 -1.03490301e+01 6.21078301e-01 23 2.06919163e+00 -4.60127931e+00 5.43690031e+00 24 -6.10371344e+00 -4.93599966e+01 9.25428776e+01 25 -7.16212579e+01 -9.47888953e+00 -7.24458033e+01 26 -1.35313485e+02 2.74045308e+01 1.25289663e+02 27 1.11775986e+02 -8.18174395e+01 5.20822781e+01 28 -6.21448166e+01 8.15218378e+01 2.96126768e+01 29 4.13495290e+01 9.13308432e+01 -7.38386337e+01 30 2.42047056e+01 -9.47158706e-02 2.16631729e+01 31 3.39477069e+00 1.85493596e+00 1.06288788e+01 32 1.34050686e+01 1.12563002e+01 7.79048344e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Hg (Configuration in file "config-T-Hg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 167.57441528635349 Forces: 1 -3.50804004e+00 -1.98871546e+00 -3.94006516e+00 2 -4.52821711e+01 -6.41696860e+00 -4.02640311e+01 3 6.90789332e+01 -1.10493982e+02 -2.58928908e+01 4 -7.65465637e+01 1.13430934e+02 -1.26614140e+01 5 2.56172436e-01 -1.24314088e+00 -8.93182472e-01 6 2.48557617e+01 -7.58482150e+01 -9.14390748e+01 7 6.87481081e+00 -3.40689021e+00 -5.02255535e+00 8 3.95380566e+01 -9.79874497e+00 3.94078308e+01 9 -6.56331964e+00 4.66985844e+00 -1.82844315e+00 10 -4.24745713e+00 1.09571723e+01 -1.43692148e+01 11 -1.15184083e+01 -4.88853156e+01 -2.30977575e+01 12 -4.60509342e+00 5.91284086e+00 -5.49622503e+00 13 4.50053142e+00 1.96178615e+01 -1.12711861e+01 14 9.90247912e-01 1.29516188e+00 -4.22410281e-01 15 -6.70763382e+00 7.87175641e+01 8.10828946e+01 16 1.32033074e+02 2.97645888e+01 -1.19940671e+02 17 -1.81473792e+01 -2.96669738e+01 1.41041179e+01 18 -2.58040329e+01 -2.67615077e+01 -3.69434080e-02 19 3.53342070e+01 -6.39722104e+01 1.10670981e+01 20 -4.04043297e+01 6.44729914e+01 8.26316437e+00 21 -1.47015137e+00 -8.02340665e+00 3.26738697e+00 22 1.03268063e+01 -1.03490301e+01 6.21078301e-01 23 2.06919163e+00 -4.60127931e+00 5.43690031e+00 24 -6.10371344e+00 -4.93599966e+01 9.25428776e+01 25 -7.16212579e+01 -9.47888953e+00 -7.24458033e+01 26 -1.35313485e+02 2.74045308e+01 1.25289663e+02 27 1.11775986e+02 -8.18174395e+01 5.20822781e+01 28 -6.21448166e+01 8.15218378e+01 2.96126768e+01 29 4.13495290e+01 9.13308432e+01 -7.38386337e+01 30 2.42047056e+01 -9.47158706e-02 2.16631729e+01 31 3.39477069e+00 1.85493596e+00 1.06288788e+01 32 1.34050686e+01 1.12563002e+01 7.79048344e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ho (Configuration in file "config-F-Ho.xyz") ----------------------------------------------------------------------------------------------------- Energy = 460882.64786602196 Forces: 1 -2.14953795e+05 -1.09084065e+05 -2.24345170e+05 2 -4.19838096e+04 -5.00287687e+04 -1.10417783e+05 3 4.60134532e+05 -2.46635647e+05 1.89471496e+05 4 -3.29551991e+05 2.61182846e+05 3.51730213e+04 5 -1.09399731e+04 -2.97775328e+04 -1.95816827e+04 6 1.77092208e+04 1.66220560e+04 -1.44501670e+04 7 7.36362941e+03 -2.61750934e+04 -2.72643862e+03 8 8.29376590e+04 9.12012956e+03 5.75339908e+04 9 -5.01508100e+05 -1.04311387e+04 -6.45084257e+05 10 1.15872714e+05 7.86517800e+04 -9.03952346e+04 11 5.15300597e+05 -9.50707511e+04 5.89082059e+05 12 -1.53892369e+05 1.33775803e+05 1.67607358e+05 13 4.82805082e+04 2.65224219e+04 -1.35153811e+04 14 5.25065448e+03 4.31509161e+03 -2.41298545e+03 15 1.14224574e+04 9.81945757e+04 -1.20504660e+05 16 -3.23050075e+04 8.09232849e+03 -3.02765614e+04 17 -8.14324287e+03 -1.24481057e+05 -1.72209895e+05 18 7.82941951e+03 1.18234430e+03 1.03689532e+03 19 3.94411199e+04 -2.67694286e+04 3.35118181e+04 20 -4.08584566e+04 1.42008356e+05 1.47116356e+05 21 -1.58397473e+03 -1.63586851e+04 5.20781920e+02 22 2.87345065e+04 -9.38295798e+04 1.08143360e+05 23 4.80071071e+03 -4.17389620e+03 4.95517446e+03 24 -1.32598543e+03 -9.99095580e+04 5.70408672e+04 25 -3.11284390e+04 1.75117146e+04 3.25260797e+04 26 4.25192862e+02 3.35656192e+04 -4.19609671e+04 27 -3.89806076e+04 2.51210296e+03 3.95542059e+04 28 -1.48071746e+04 4.58732371e+03 1.67955620e+04 29 -2.87039996e+04 2.41886122e+04 -4.01029025e+04 30 5.11217563e+04 1.95354976e+04 1.17750202e+04 31 5.89647849e+04 2.76523583e+04 2.06575426e+04 32 -4.92253735e+03 2.35042392e+04 1.54824966e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ho (Configuration in file "config-T-Ho.xyz") ----------------------------------------------------------------------------------------------------- Energy = 460882.64786602196 Forces: 1 -2.14953795e+05 -1.09084065e+05 -2.24345170e+05 2 -4.19838096e+04 -5.00287687e+04 -1.10417783e+05 3 4.60134532e+05 -2.46635647e+05 1.89471496e+05 4 -3.29551991e+05 2.61182846e+05 3.51730213e+04 5 -1.09399731e+04 -2.97775328e+04 -1.95816827e+04 6 1.77092208e+04 1.66220560e+04 -1.44501670e+04 7 7.36362941e+03 -2.61750934e+04 -2.72643862e+03 8 8.29376590e+04 9.12012956e+03 5.75339908e+04 9 -5.01508100e+05 -1.04311387e+04 -6.45084257e+05 10 1.15872714e+05 7.86517800e+04 -9.03952346e+04 11 5.15300597e+05 -9.50707511e+04 5.89082059e+05 12 -1.53892369e+05 1.33775803e+05 1.67607358e+05 13 4.82805082e+04 2.65224219e+04 -1.35153811e+04 14 5.25065448e+03 4.31509161e+03 -2.41298545e+03 15 1.14224574e+04 9.81945757e+04 -1.20504660e+05 16 -3.23050075e+04 8.09232849e+03 -3.02765614e+04 17 -8.14324287e+03 -1.24481057e+05 -1.72209895e+05 18 7.82941951e+03 1.18234430e+03 1.03689532e+03 19 3.94411199e+04 -2.67694286e+04 3.35118181e+04 20 -4.08584566e+04 1.42008356e+05 1.47116356e+05 21 -1.58397473e+03 -1.63586851e+04 5.20781920e+02 22 2.87345065e+04 -9.38295798e+04 1.08143360e+05 23 4.80071071e+03 -4.17389620e+03 4.95517446e+03 24 -1.32598543e+03 -9.99095580e+04 5.70408672e+04 25 -3.11284390e+04 1.75117146e+04 3.25260797e+04 26 4.25192862e+02 3.35656192e+04 -4.19609671e+04 27 -3.89806076e+04 2.51210296e+03 3.95542059e+04 28 -1.48071746e+04 4.58732371e+03 1.67955620e+04 29 -2.87039996e+04 2.41886122e+04 -4.01029025e+04 30 5.11217563e+04 1.95354976e+04 1.17750202e+04 31 5.89647849e+04 2.76523583e+04 2.06575426e+04 32 -4.92253735e+03 2.35042392e+04 1.54824966e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Hs (Configuration in file "config-F-Hs.xyz") ----------------------------------------------------------------------------------------------------- Energy = 37548.49169828829 Forces: 1 -3.73099112e+02 -9.61337902e+01 -2.64947226e+02 2 6.86149148e+03 -1.07401198e+03 -5.29511851e+03 3 -2.24208998e+03 -2.62754389e+03 -2.39114734e+02 4 -6.35831891e+03 -2.64367888e+03 6.38337095e+03 5 3.49401530e+02 -2.66963910e+02 -1.04897779e+03 6 8.36116554e+03 -8.47900609e+03 -4.26049157e+03 7 1.10346041e+03 -1.12062311e+03 1.31063861e+02 8 1.03757971e+04 -5.72497194e+02 -7.29043667e+03 9 -1.43318124e+04 -3.03634090e+04 -1.63844977e+04 10 1.57871160e+04 1.27514676e+04 -6.60580335e+03 11 -7.63038770e+03 -3.72476104e+04 -4.07446725e+04 12 -3.48856967e+03 2.18923768e+04 2.05650094e+04 13 -3.08260464e+04 3.69447903e+03 -2.07026456e+04 14 1.59746704e+02 3.13059618e+02 -2.58967033e+02 15 2.35660099e+04 7.17033439e+03 2.02412488e+04 16 1.70254942e+04 1.02981193e+04 -1.23257504e+04 17 -3.67601666e+04 6.03450012e+03 -3.62434723e+04 18 -9.22744732e+03 2.35093617e+03 8.16167641e+03 19 3.52623282e+04 -6.94272244e+03 3.68036314e+04 20 -1.56469192e+02 -2.58516104e+03 4.37139321e+03 21 7.73203251e+02 -7.79449603e+02 -1.43205178e+03 22 2.92312654e+03 -3.19519417e+03 2.89480517e+03 23 1.51488185e+03 -8.33281161e+02 6.00507039e+02 24 -6.81684295e+02 9.13252130e+02 3.67418613e+02 25 -8.90399416e+02 3.56913824e+03 -3.73777623e+03 26 -1.11099747e+04 2.83891083e+04 5.11544791e+04 27 -9.77508453e+03 -1.32955424e+04 7.40245679e+02 28 -4.38427985e+02 4.94926803e+02 1.45260356e+02 29 -9.01830874e+02 9.07693350e+02 3.08119672e+03 30 2.92987403e+02 7.85833851e+02 -6.45522320e+02 31 2.42906596e+02 -5.55447543e+02 7.29025928e+02 32 1.05926924e+04 1.31130509e+04 1.10991302e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Hs (Configuration in file "config-T-Hs.xyz") ----------------------------------------------------------------------------------------------------- Energy = 37548.49169828829 Forces: 1 -3.73099112e+02 -9.61337902e+01 -2.64947226e+02 2 6.86149148e+03 -1.07401198e+03 -5.29511851e+03 3 -2.24208998e+03 -2.62754389e+03 -2.39114734e+02 4 -6.35831891e+03 -2.64367888e+03 6.38337095e+03 5 3.49401530e+02 -2.66963910e+02 -1.04897779e+03 6 8.36116554e+03 -8.47900609e+03 -4.26049157e+03 7 1.10346041e+03 -1.12062311e+03 1.31063861e+02 8 1.03757971e+04 -5.72497194e+02 -7.29043667e+03 9 -1.43318124e+04 -3.03634090e+04 -1.63844977e+04 10 1.57871160e+04 1.27514676e+04 -6.60580335e+03 11 -7.63038770e+03 -3.72476104e+04 -4.07446725e+04 12 -3.48856967e+03 2.18923768e+04 2.05650094e+04 13 -3.08260464e+04 3.69447903e+03 -2.07026456e+04 14 1.59746704e+02 3.13059618e+02 -2.58967033e+02 15 2.35660099e+04 7.17033439e+03 2.02412488e+04 16 1.70254942e+04 1.02981193e+04 -1.23257504e+04 17 -3.67601666e+04 6.03450012e+03 -3.62434723e+04 18 -9.22744732e+03 2.35093617e+03 8.16167641e+03 19 3.52623282e+04 -6.94272244e+03 3.68036314e+04 20 -1.56469192e+02 -2.58516104e+03 4.37139321e+03 21 7.73203251e+02 -7.79449603e+02 -1.43205178e+03 22 2.92312654e+03 -3.19519417e+03 2.89480517e+03 23 1.51488185e+03 -8.33281161e+02 6.00507039e+02 24 -6.81684295e+02 9.13252130e+02 3.67418613e+02 25 -8.90399416e+02 3.56913824e+03 -3.73777623e+03 26 -1.11099747e+04 2.83891083e+04 5.11544791e+04 27 -9.77508453e+03 -1.32955424e+04 7.40245679e+02 28 -4.38427985e+02 4.94926803e+02 1.45260356e+02 29 -9.01830874e+02 9.07693350e+02 3.08119672e+03 30 2.92987403e+02 7.85833851e+02 -6.45522320e+02 31 2.42906596e+02 -5.55447543e+02 7.29025928e+02 32 1.05926924e+04 1.31130509e+04 1.10991302e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = I (Configuration in file "config-F-I.xyz") ----------------------------------------------------------------------------------------------------- Energy = 13945.601226392386 Forces: 1 -1.07399140e+03 -7.79664005e+02 -4.99004983e+02 2 2.48564705e+03 -3.82820331e+02 -1.86240068e+03 3 2.10110977e+03 -1.74779004e+03 1.29499851e+02 4 -1.27780537e+03 -2.94958415e+02 -7.98472769e+02 5 -1.25801519e+03 -1.10078311e+03 -1.59713725e+03 6 1.15706032e+03 3.00432715e+02 -1.25026637e+03 7 2.79980033e+03 -2.86286163e+03 -2.71804523e+03 8 -6.19083183e+03 -3.75872053e+03 -7.05530382e+01 9 -1.88787527e+03 2.03701449e+03 -1.27052101e+03 10 2.02108757e+03 2.50558144e+03 -3.38944470e+03 11 6.28086521e+03 -6.05232946e+03 7.46452444e+02 12 -8.08707688e+03 6.03020465e+03 -1.43538779e+03 13 -1.89701897e+03 -9.91170204e+02 -1.74141905e+03 14 1.68734642e+03 1.56112824e+03 -3.42670266e+01 15 6.97305188e+03 2.40714758e+03 1.00003047e+03 16 -2.56233550e+03 5.56462292e+03 -5.99940309e+03 17 -1.86753588e+03 -1.43043670e+03 1.89439843e+03 18 1.85784265e+03 -5.82902603e+02 -2.00758417e+03 19 3.68828939e+02 -1.18484963e+03 5.25064685e+02 20 -2.38065582e+03 -4.42486826e+02 1.44047879e+03 21 -4.26301011e+03 -1.07476865e+03 -2.50854173e+03 22 1.46795089e+03 2.42540042e+03 2.53914976e+03 23 3.34064614e+03 -2.44254302e+03 3.08379041e+03 24 -7.06868480e+02 2.90839038e+03 2.17129979e+03 25 -3.01116235e+03 -1.77868089e+03 1.97972011e+03 26 1.56027754e+03 2.51612585e+03 -1.00900234e+03 27 3.15743132e+03 -1.34610564e+03 3.24851916e+03 28 -3.70309640e+03 3.05059628e+03 1.75492078e+03 29 -1.38382889e+03 -5.13440539e+03 3.08527741e+03 30 4.10590979e+03 1.07288386e+03 2.29537814e+03 31 3.92415101e+02 -4.39446581e+02 4.36130966e+02 32 -2.06162592e+02 1.44819482e+03 1.86134002e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = I (Configuration in file "config-T-I.xyz") ----------------------------------------------------------------------------------------------------- Energy = 13945.601226392386 Forces: 1 -1.07399140e+03 -7.79664005e+02 -4.99004983e+02 2 2.48564705e+03 -3.82820331e+02 -1.86240068e+03 3 2.10110977e+03 -1.74779004e+03 1.29499851e+02 4 -1.27780537e+03 -2.94958415e+02 -7.98472769e+02 5 -1.25801519e+03 -1.10078311e+03 -1.59713725e+03 6 1.15706032e+03 3.00432715e+02 -1.25026637e+03 7 2.79980033e+03 -2.86286163e+03 -2.71804523e+03 8 -6.19083183e+03 -3.75872053e+03 -7.05530382e+01 9 -1.88787527e+03 2.03701449e+03 -1.27052101e+03 10 2.02108757e+03 2.50558144e+03 -3.38944470e+03 11 6.28086521e+03 -6.05232946e+03 7.46452444e+02 12 -8.08707688e+03 6.03020465e+03 -1.43538779e+03 13 -1.89701897e+03 -9.91170204e+02 -1.74141905e+03 14 1.68734642e+03 1.56112824e+03 -3.42670266e+01 15 6.97305188e+03 2.40714758e+03 1.00003047e+03 16 -2.56233550e+03 5.56462292e+03 -5.99940309e+03 17 -1.86753588e+03 -1.43043670e+03 1.89439843e+03 18 1.85784265e+03 -5.82902603e+02 -2.00758417e+03 19 3.68828939e+02 -1.18484963e+03 5.25064685e+02 20 -2.38065582e+03 -4.42486826e+02 1.44047879e+03 21 -4.26301011e+03 -1.07476865e+03 -2.50854173e+03 22 1.46795089e+03 2.42540042e+03 2.53914976e+03 23 3.34064614e+03 -2.44254302e+03 3.08379041e+03 24 -7.06868480e+02 2.90839038e+03 2.17129979e+03 25 -3.01116235e+03 -1.77868089e+03 1.97972011e+03 26 1.56027754e+03 2.51612585e+03 -1.00900234e+03 27 3.15743132e+03 -1.34610564e+03 3.24851916e+03 28 -3.70309640e+03 3.05059628e+03 1.75492078e+03 29 -1.38382889e+03 -5.13440539e+03 3.08527741e+03 30 4.10590979e+03 1.07288386e+03 2.29537814e+03 31 3.92415101e+02 -4.39446581e+02 4.36130966e+02 32 -2.06162592e+02 1.44819482e+03 1.86134002e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = In (Configuration in file "config-F-In.xyz") ----------------------------------------------------------------------------------------------------- Energy = 7146.698592232891 Forces: 1 -1.14808812e+03 -3.44835375e+02 -1.06595956e+03 2 -6.06607884e+02 2.02941962e+03 -5.58432563e+02 3 -2.19673292e+03 -6.96092618e+02 4.29432021e+03 4 -2.03238997e+03 -1.87801979e+03 -1.46163785e+02 5 3.90130747e+03 -1.39067009e+03 -3.12752914e+03 6 3.96672269e+02 1.43288776e+01 -7.14868480e+02 7 1.13111695e+03 -1.39303285e+03 -1.46602985e+03 8 -2.17921911e+03 -6.34365905e+02 -4.92075073e+02 9 -6.06042782e+02 -2.02884029e+02 -1.39228641e+03 10 1.18804950e+03 2.78702174e+02 -1.38789155e+03 11 2.49186882e+03 2.27198141e+03 -1.31620786e+03 12 -1.46778272e+03 9.98878498e+02 1.61632156e+03 13 -3.43732078e+03 -5.08479425e+02 -3.19729092e+03 14 1.09846815e+03 1.24729852e+03 -2.91492101e+02 15 3.84022872e+03 6.88417221e+02 2.68610535e+03 16 1.26116284e+03 1.03882442e+03 -1.86898664e+03 17 -1.53693815e+02 -2.25196411e+02 1.22075209e+02 18 1.19891453e+03 -1.95235148e+03 1.18967238e+03 19 -2.04324930e+03 -9.52574487e+02 2.57601879e+03 20 -9.41540694e+02 -1.18244690e+03 1.17406767e+03 21 4.48049639e+02 -4.10200944e+02 -1.55607469e+03 22 1.51444071e+03 1.17720019e+03 1.65492979e+03 23 3.96985860e+01 -5.64460242e+01 8.16141874e+01 24 2.40771865e+03 -1.57358369e+03 -1.97941218e+02 25 -8.73757230e+02 1.69280671e+03 -4.49491530e+02 26 -2.05413896e+03 6.95113148e+02 1.00890044e+03 27 -1.99105209e+03 1.86989773e+03 7.47024559e+02 28 -6.10053713e+01 2.28295856e+02 2.06882941e+02 29 1.09319389e+02 -1.46657049e+03 6.89506440e+02 30 3.50129814e+02 6.96766806e+02 -2.21176977e+02 31 1.74871261e+02 -3.12158943e+02 6.37799609e+02 32 2.40604459e+02 2.51978281e+02 7.64659212e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = In (Configuration in file "config-T-In.xyz") ----------------------------------------------------------------------------------------------------- Energy = 7146.698592232891 Forces: 1 -1.14808812e+03 -3.44835375e+02 -1.06595956e+03 2 -6.06607884e+02 2.02941962e+03 -5.58432563e+02 3 -2.19673292e+03 -6.96092618e+02 4.29432021e+03 4 -2.03238997e+03 -1.87801979e+03 -1.46163785e+02 5 3.90130747e+03 -1.39067009e+03 -3.12752914e+03 6 3.96672269e+02 1.43288776e+01 -7.14868480e+02 7 1.13111695e+03 -1.39303285e+03 -1.46602985e+03 8 -2.17921911e+03 -6.34365905e+02 -4.92075073e+02 9 -6.06042782e+02 -2.02884029e+02 -1.39228641e+03 10 1.18804950e+03 2.78702174e+02 -1.38789155e+03 11 2.49186882e+03 2.27198141e+03 -1.31620786e+03 12 -1.46778272e+03 9.98878498e+02 1.61632156e+03 13 -3.43732078e+03 -5.08479425e+02 -3.19729092e+03 14 1.09846815e+03 1.24729852e+03 -2.91492101e+02 15 3.84022872e+03 6.88417221e+02 2.68610535e+03 16 1.26116284e+03 1.03882442e+03 -1.86898664e+03 17 -1.53693815e+02 -2.25196411e+02 1.22075209e+02 18 1.19891453e+03 -1.95235148e+03 1.18967238e+03 19 -2.04324930e+03 -9.52574487e+02 2.57601879e+03 20 -9.41540694e+02 -1.18244690e+03 1.17406767e+03 21 4.48049639e+02 -4.10200944e+02 -1.55607469e+03 22 1.51444071e+03 1.17720019e+03 1.65492979e+03 23 3.96985860e+01 -5.64460242e+01 8.16141874e+01 24 2.40771865e+03 -1.57358369e+03 -1.97941218e+02 25 -8.73757230e+02 1.69280671e+03 -4.49491530e+02 26 -2.05413896e+03 6.95113148e+02 1.00890044e+03 27 -1.99105209e+03 1.86989773e+03 7.47024559e+02 28 -6.10053713e+01 2.28295856e+02 2.06882941e+02 29 1.09319389e+02 -1.46657049e+03 6.89506440e+02 30 3.50129814e+02 6.96766806e+02 -2.21176977e+02 31 1.74871261e+02 -3.12158943e+02 6.37799609e+02 32 2.40604459e+02 2.51978281e+02 7.64659212e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ir (Configuration in file "config-F-Ir.xyz") ----------------------------------------------------------------------------------------------------- Energy = 90840.32550968195 Forces: 1 -1.52354609e+03 -9.55777384e+02 -9.09562474e+02 2 1.96783957e+05 -1.63664902e+05 -6.25651807e+04 3 -3.49486023e+04 -4.31525396e+03 2.04248043e+04 4 -7.41770853e+04 -2.74535854e+04 1.07699626e+05 5 3.42179586e+04 -3.49410255e+03 -2.50781372e+04 6 2.84630650e+02 -5.91011650e+02 -1.34562873e+03 7 1.64259932e+03 -4.51330788e+02 6.12018029e+02 8 1.05177965e+03 7.13991914e+03 3.83076761e+03 9 -1.41828719e+05 1.72861143e+05 -5.37559475e+04 10 -3.98539155e+04 3.25839592e+04 1.91577045e+03 11 1.85376564e+04 1.73214989e+04 7.97218976e+03 12 -1.05021339e+03 1.14758343e+04 -7.06253149e+03 13 2.39518901e+04 -4.63046052e+04 -2.53672948e+04 14 1.19625353e+04 1.87607149e+03 -1.05091878e+04 15 1.30486733e+03 1.63686800e+02 5.12152166e+02 16 4.08347389e+03 1.53945479e+04 3.15214577e+04 17 -9.27126306e+02 -1.19793116e+03 -4.89492812e+02 18 2.48863624e+03 2.40633578e+02 -5.27061965e+03 19 -3.80861761e+02 -2.55127291e+03 1.73798961e+03 20 -3.71004856e+03 6.22395924e+02 3.91824435e+03 21 1.84382730e+02 -9.31225918e+02 1.16491429e+03 22 -1.82776749e+04 -7.47964443e+04 -7.44284372e+04 23 1.05365153e+02 -7.22337162e+02 6.21833875e+02 24 6.87082642e+03 -1.36454148e+04 1.87805886e+02 25 -8.71277234e+02 -9.56211592e+03 8.43828163e+03 26 -1.11418937e+04 1.77383159e+03 -1.77632363e+04 27 -1.34937256e+04 2.10197821e+03 8.89503226e+03 28 -3.67902768e+03 3.43219553e+02 3.13363904e+03 29 4.06674836e+02 7.45354925e+02 -7.00494342e+03 30 6.31077136e+03 1.83224557e+03 -3.15103551e+03 31 2.13958382e+04 7.26781181e+04 7.52697887e+04 32 1.42798736e+04 1.14828732e+04 1.68449203e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ir (Configuration in file "config-T-Ir.xyz") ----------------------------------------------------------------------------------------------------- Energy = 90840.32550968195 Forces: 1 -1.52354609e+03 -9.55777384e+02 -9.09562474e+02 2 1.96783957e+05 -1.63664902e+05 -6.25651807e+04 3 -3.49486023e+04 -4.31525396e+03 2.04248043e+04 4 -7.41770853e+04 -2.74535854e+04 1.07699626e+05 5 3.42179586e+04 -3.49410255e+03 -2.50781372e+04 6 2.84630650e+02 -5.91011650e+02 -1.34562873e+03 7 1.64259932e+03 -4.51330788e+02 6.12018029e+02 8 1.05177965e+03 7.13991914e+03 3.83076761e+03 9 -1.41828719e+05 1.72861143e+05 -5.37559475e+04 10 -3.98539155e+04 3.25839592e+04 1.91577045e+03 11 1.85376564e+04 1.73214989e+04 7.97218976e+03 12 -1.05021339e+03 1.14758343e+04 -7.06253149e+03 13 2.39518901e+04 -4.63046052e+04 -2.53672948e+04 14 1.19625353e+04 1.87607149e+03 -1.05091878e+04 15 1.30486733e+03 1.63686800e+02 5.12152166e+02 16 4.08347389e+03 1.53945479e+04 3.15214577e+04 17 -9.27126306e+02 -1.19793116e+03 -4.89492812e+02 18 2.48863624e+03 2.40633578e+02 -5.27061965e+03 19 -3.80861761e+02 -2.55127291e+03 1.73798961e+03 20 -3.71004856e+03 6.22395924e+02 3.91824435e+03 21 1.84382730e+02 -9.31225918e+02 1.16491429e+03 22 -1.82776749e+04 -7.47964443e+04 -7.44284372e+04 23 1.05365153e+02 -7.22337162e+02 6.21833875e+02 24 6.87082642e+03 -1.36454148e+04 1.87805886e+02 25 -8.71277234e+02 -9.56211592e+03 8.43828163e+03 26 -1.11418937e+04 1.77383159e+03 -1.77632363e+04 27 -1.34937256e+04 2.10197821e+03 8.89503226e+03 28 -3.67902768e+03 3.43219553e+02 3.13363904e+03 29 4.06674836e+02 7.45354925e+02 -7.00494342e+03 30 6.31077136e+03 1.83224557e+03 -3.15103551e+03 31 2.13958382e+04 7.26781181e+04 7.52697887e+04 32 1.42798736e+04 1.14828732e+04 1.68449203e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = K (Configuration in file "config-F-K.xyz") ----------------------------------------------------------------------------------------------------- Energy = 750671.1842488229 Forces: 1 -1.06417241e+04 -9.96129684e+03 -8.89574705e+03 2 5.77997164e+05 -3.92468523e+05 -4.37604163e+05 3 -4.73589450e+05 -9.38420699e+04 5.97669784e+05 4 -3.27695928e+05 -2.59539484e+05 5.87768323e+05 5 4.44581828e+05 -5.02322841e+03 -6.34365382e+05 6 4.14501954e+04 5.18359481e+03 -4.73165906e+04 7 4.95124066e+04 -7.55927312e+04 -6.40451594e+04 8 -4.11056313e+04 5.80574338e+04 4.61999588e+04 9 -3.47532311e+05 5.98232179e+05 -1.99635798e+05 10 4.56615229e+04 4.46900163e+04 -7.03524157e+04 11 -1.30651981e+05 -1.68745986e+05 -2.00793565e+04 12 -6.35042710e+04 3.81458140e+04 5.75260154e+04 13 5.13294165e+04 2.06161012e+04 -3.89089071e+04 14 2.40827503e+03 3.18141632e+03 -4.34261192e+03 15 6.43739837e+05 4.12058214e+04 -5.21726016e+05 16 2.05440993e+05 2.24366017e+05 -2.71019639e+04 17 -4.69963158e+03 -5.99330767e+03 1.10992470e+03 18 1.52869563e+05 -1.69715313e+05 -1.28386946e+04 19 -9.33948884e+04 -1.32220331e+05 6.86617546e+03 20 -1.09669994e+04 -6.60946791e+03 1.60767228e+04 21 -1.34221378e+03 -1.60852278e+04 1.18937636e+04 22 1.77143356e+04 5.09319121e+04 6.03910424e+04 23 1.02783573e+03 -1.21456167e+04 1.49168282e+04 24 1.10521720e+05 1.07110790e+05 4.68244943e+04 25 -3.47152199e+05 6.52650852e+04 -2.32497809e+05 26 -2.80465242e+04 2.56046067e+05 -1.81590460e+05 27 1.20634161e+05 -1.71911058e+05 4.27777943e+05 28 -4.94152087e+04 4.38514338e+04 1.84246885e+04 29 -5.91530571e+05 -8.69627382e+04 5.62087738e+05 30 1.48263468e+04 2.71138861e+04 1.00803123e+04 31 2.91767249e+03 -4.11787632e+03 1.02703205e+04 32 3.86362597e+04 2.69366871e+04 2.54170410e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = K (Configuration in file "config-T-K.xyz") ----------------------------------------------------------------------------------------------------- Energy = 750671.1842488229 Forces: 1 -1.06417241e+04 -9.96129684e+03 -8.89574705e+03 2 5.77997164e+05 -3.92468523e+05 -4.37604163e+05 3 -4.73589450e+05 -9.38420699e+04 5.97669784e+05 4 -3.27695928e+05 -2.59539484e+05 5.87768323e+05 5 4.44581828e+05 -5.02322841e+03 -6.34365382e+05 6 4.14501954e+04 5.18359481e+03 -4.73165906e+04 7 4.95124066e+04 -7.55927312e+04 -6.40451594e+04 8 -4.11056313e+04 5.80574338e+04 4.61999588e+04 9 -3.47532311e+05 5.98232179e+05 -1.99635798e+05 10 4.56615229e+04 4.46900163e+04 -7.03524157e+04 11 -1.30651981e+05 -1.68745986e+05 -2.00793565e+04 12 -6.35042710e+04 3.81458140e+04 5.75260154e+04 13 5.13294165e+04 2.06161012e+04 -3.89089071e+04 14 2.40827503e+03 3.18141632e+03 -4.34261192e+03 15 6.43739837e+05 4.12058214e+04 -5.21726016e+05 16 2.05440993e+05 2.24366017e+05 -2.71019639e+04 17 -4.69963158e+03 -5.99330767e+03 1.10992470e+03 18 1.52869563e+05 -1.69715313e+05 -1.28386946e+04 19 -9.33948884e+04 -1.32220331e+05 6.86617546e+03 20 -1.09669994e+04 -6.60946791e+03 1.60767228e+04 21 -1.34221378e+03 -1.60852278e+04 1.18937636e+04 22 1.77143356e+04 5.09319121e+04 6.03910424e+04 23 1.02783573e+03 -1.21456167e+04 1.49168282e+04 24 1.10521720e+05 1.07110790e+05 4.68244943e+04 25 -3.47152199e+05 6.52650852e+04 -2.32497809e+05 26 -2.80465242e+04 2.56046067e+05 -1.81590460e+05 27 1.20634161e+05 -1.71911058e+05 4.27777943e+05 28 -4.94152087e+04 4.38514338e+04 1.84246885e+04 29 -5.91530571e+05 -8.69627382e+04 5.62087738e+05 30 1.48263468e+04 2.71138861e+04 1.00803123e+04 31 2.91767249e+03 -4.11787632e+03 1.02703205e+04 32 3.86362597e+04 2.69366871e+04 2.54170410e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Kr (Configuration in file "config-F-Kr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 14.07102256454879 Forces: 1 1.48002256e-02 -4.71956716e-01 -5.00506589e-01 2 -6.90822217e+00 -8.26627578e+00 -4.18751563e+00 3 -1.07342845e+01 -1.50269257e+01 -1.53632246e+01 4 -1.81483707e+00 8.99961898e-01 5.52632006e-01 5 -5.04875793e+00 -3.66611576e+00 -2.49004975e+00 6 4.38697713e+00 6.02935118e+00 -4.47254583e+00 7 -1.73789691e+00 -8.95032981e+00 -1.78224021e+00 8 1.31681008e+01 2.59293149e+00 -7.72250733e+00 9 -1.07076160e-01 1.17775642e-01 -3.04727500e-02 10 -3.28149438e-01 2.99346683e-01 -1.89742179e-01 11 -5.83941898e+00 5.40871066e+00 1.19909811e+00 12 -3.67221294e+00 1.56851773e-02 -3.15726853e+00 13 9.01760900e+00 5.57320819e+00 -2.90327469e+00 14 4.05290257e+00 -4.44211136e-01 -3.92315924e+00 15 3.20674149e-01 2.75824496e-01 7.30170757e-03 16 -4.50289407e+00 6.00565824e-01 3.50653335e+00 17 -6.22091760e-01 -3.70559655e-01 -6.88149121e-01 18 -9.26782416e+00 6.65402095e+00 1.51019305e+01 19 2.04544305e+00 -2.36087153e+00 1.43139634e+00 20 -5.20886479e+00 -3.10441460e+00 8.00417197e-01 21 6.91433426e+00 -3.18209009e+00 7.37646808e+00 22 3.17145378e+00 5.99683963e+00 8.40198099e+00 23 6.51792925e-01 -7.39581763e-01 1.00788033e-01 24 -1.33818141e+00 2.66437303e-01 -4.19322757e-02 25 -3.70921574e+00 -1.16155630e+00 -5.40334683e+00 26 4.11635349e+00 3.43409356e-01 2.78108404e+00 27 6.69995673e+00 3.59427420e+00 2.67676334e+00 28 -5.60415135e-01 3.19658736e+00 2.70362933e+00 29 5.76931001e+00 5.50604891e+00 5.73798478e+00 30 1.46836257e+00 -1.96360614e-01 -1.17770897e-01 31 5.75054495e-01 5.10579814e-01 -5.09870824e-02 32 -9.72781969e-01 5.96906415e-02 6.46685761e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Kr (Configuration in file "config-T-Kr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 14.07102256454879 Forces: 1 1.48002256e-02 -4.71956716e-01 -5.00506589e-01 2 -6.90822217e+00 -8.26627578e+00 -4.18751563e+00 3 -1.07342845e+01 -1.50269257e+01 -1.53632246e+01 4 -1.81483707e+00 8.99961898e-01 5.52632006e-01 5 -5.04875793e+00 -3.66611576e+00 -2.49004975e+00 6 4.38697713e+00 6.02935118e+00 -4.47254583e+00 7 -1.73789691e+00 -8.95032981e+00 -1.78224021e+00 8 1.31681008e+01 2.59293149e+00 -7.72250733e+00 9 -1.07076160e-01 1.17775642e-01 -3.04727500e-02 10 -3.28149438e-01 2.99346683e-01 -1.89742179e-01 11 -5.83941898e+00 5.40871066e+00 1.19909811e+00 12 -3.67221294e+00 1.56851773e-02 -3.15726853e+00 13 9.01760900e+00 5.57320819e+00 -2.90327469e+00 14 4.05290257e+00 -4.44211136e-01 -3.92315924e+00 15 3.20674149e-01 2.75824496e-01 7.30170757e-03 16 -4.50289407e+00 6.00565824e-01 3.50653335e+00 17 -6.22091760e-01 -3.70559655e-01 -6.88149121e-01 18 -9.26782416e+00 6.65402095e+00 1.51019305e+01 19 2.04544305e+00 -2.36087153e+00 1.43139634e+00 20 -5.20886479e+00 -3.10441460e+00 8.00417197e-01 21 6.91433426e+00 -3.18209009e+00 7.37646808e+00 22 3.17145378e+00 5.99683963e+00 8.40198099e+00 23 6.51792925e-01 -7.39581763e-01 1.00788033e-01 24 -1.33818141e+00 2.66437303e-01 -4.19322757e-02 25 -3.70921574e+00 -1.16155630e+00 -5.40334683e+00 26 4.11635349e+00 3.43409356e-01 2.78108404e+00 27 6.69995673e+00 3.59427420e+00 2.67676334e+00 28 -5.60415135e-01 3.19658736e+00 2.70362933e+00 29 5.76931001e+00 5.50604891e+00 5.73798478e+00 30 1.46836257e+00 -1.96360614e-01 -1.17770897e-01 31 5.75054495e-01 5.10579814e-01 -5.09870824e-02 32 -9.72781969e-01 5.96906415e-02 6.46685761e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = La (Configuration in file "config-F-La.xyz") ----------------------------------------------------------------------------------------------------- Energy = 5919761.600966882 Forces: 1 -2.14533186e+05 -1.60293584e+05 -1.76162840e+05 2 -6.05652280e+05 -1.06425339e+06 -1.96844307e+06 3 -3.27620379e+05 -8.77696680e+05 4.65194300e+05 4 -7.29252672e+05 -4.12138255e+06 5.57102982e+06 5 -1.62810969e+06 -4.60713426e+05 -2.46430109e+06 6 3.91782817e+05 -3.11469974e+05 -9.10655670e+05 7 1.86584419e+06 -2.16622710e+05 2.06833308e+06 8 7.73336257e+05 2.38725922e+05 1.21981095e+06 9 -4.55617596e+05 4.07923192e+06 -5.39274362e+06 10 2.19166697e+04 5.84439165e+04 -1.18798189e+05 11 -3.25822276e+06 9.21853207e+05 4.28286610e+06 12 -1.64096877e+04 1.88274694e+05 -1.12966004e+05 13 3.65104829e+06 5.24836840e+05 -4.33845644e+06 14 7.87837871e+04 3.85967260e+04 -7.35706919e+04 15 7.61973762e+04 1.16691856e+06 -1.52759018e+05 16 1.46064881e+05 9.92734498e+05 5.88461945e+05 17 -7.98301859e+05 -5.92355037e+04 -7.99560598e+05 18 -1.16204083e+06 -1.12925656e+06 -5.46709724e+05 19 8.22574217e+05 -1.60922328e+05 7.36008740e+05 20 -1.20258732e+05 1.41979562e+05 8.70788628e+04 21 2.34396679e+05 -9.50210558e+05 -1.19221950e+06 22 3.19438061e+05 -7.75832393e+05 8.34737082e+05 23 2.80372687e+05 -2.78866206e+04 2.17866622e+05 24 -1.15844433e+05 6.68890695e+05 1.50360157e+06 25 -3.73125662e+05 -6.74160769e+05 -6.82408007e+05 26 3.51611813e+06 9.44152213e+05 -3.05937250e+06 27 -6.96752445e+04 2.19469930e+05 4.87220954e+05 28 -3.85165934e+06 -2.54233526e+05 3.39768026e+06 29 9.31414679e+05 9.56180110e+05 -2.83089006e+04 30 1.02237102e+05 3.77570749e+06 -2.43227430e+06 31 5.25760134e+04 -3.75391745e+06 2.43618262e+06 32 4.62222498e+05 8.20917241e+04 5.53637246e+05 MONOATOMIC STRUCTURE (pbc=True)-- Species = La (Configuration in file "config-T-La.xyz") ----------------------------------------------------------------------------------------------------- Energy = 5919761.600966882 Forces: 1 -2.14533186e+05 -1.60293584e+05 -1.76162840e+05 2 -6.05652280e+05 -1.06425339e+06 -1.96844307e+06 3 -3.27620379e+05 -8.77696680e+05 4.65194300e+05 4 -7.29252672e+05 -4.12138255e+06 5.57102982e+06 5 -1.62810969e+06 -4.60713426e+05 -2.46430109e+06 6 3.91782817e+05 -3.11469974e+05 -9.10655670e+05 7 1.86584419e+06 -2.16622710e+05 2.06833308e+06 8 7.73336257e+05 2.38725922e+05 1.21981095e+06 9 -4.55617596e+05 4.07923192e+06 -5.39274362e+06 10 2.19166697e+04 5.84439165e+04 -1.18798189e+05 11 -3.25822276e+06 9.21853207e+05 4.28286610e+06 12 -1.64096877e+04 1.88274694e+05 -1.12966004e+05 13 3.65104829e+06 5.24836840e+05 -4.33845644e+06 14 7.87837871e+04 3.85967260e+04 -7.35706919e+04 15 7.61973762e+04 1.16691856e+06 -1.52759018e+05 16 1.46064881e+05 9.92734498e+05 5.88461945e+05 17 -7.98301859e+05 -5.92355037e+04 -7.99560598e+05 18 -1.16204083e+06 -1.12925656e+06 -5.46709724e+05 19 8.22574217e+05 -1.60922328e+05 7.36008740e+05 20 -1.20258732e+05 1.41979562e+05 8.70788628e+04 21 2.34396679e+05 -9.50210558e+05 -1.19221950e+06 22 3.19438061e+05 -7.75832393e+05 8.34737082e+05 23 2.80372687e+05 -2.78866206e+04 2.17866622e+05 24 -1.15844433e+05 6.68890695e+05 1.50360157e+06 25 -3.73125662e+05 -6.74160769e+05 -6.82408007e+05 26 3.51611813e+06 9.44152213e+05 -3.05937250e+06 27 -6.96752445e+04 2.19469930e+05 4.87220954e+05 28 -3.85165934e+06 -2.54233526e+05 3.39768026e+06 29 9.31414679e+05 9.56180110e+05 -2.83089006e+04 30 1.02237102e+05 3.77570749e+06 -2.43227430e+06 31 5.25760134e+04 -3.75391745e+06 2.43618262e+06 32 4.62222498e+05 8.20917241e+04 5.53637246e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = Li (Configuration in file "config-F-Li.xyz") ----------------------------------------------------------------------------------------------------- Energy = 4153.510428977932 Forces: 1 -3.81600455e+02 -4.20042840e+02 -2.49224992e+01 2 3.95544608e+02 4.20919863e+02 -2.57225063e+01 3 -2.19203593e+01 -5.24143651e+01 -4.54721808e+01 4 -6.10002012e+01 4.65437787e+01 -9.72156822e+01 5 -1.45567100e+03 -1.36772482e+02 -1.76121211e+03 6 3.11288374e+02 9.89626628e+02 -8.48850195e+02 7 1.29492268e+03 -1.25027046e+03 2.22313079e+03 8 -4.49245206e+02 6.56109446e+02 -5.76199654e+02 9 1.45391252e+02 -1.24300974e+03 -1.45994378e+03 10 -6.65846113e+02 1.72502836e+03 -6.96141251e+02 11 -5.00942708e+02 -1.18188631e+03 8.33880392e+02 12 -3.11981509e+02 1.25154948e+03 1.39377977e+03 13 8.55914899e+02 -8.49848146e+02 -5.01574537e+02 14 7.09584597e+01 5.83950329e+01 -6.75221733e-01 15 7.28551398e+02 1.36669516e+02 -4.44594035e+02 16 1.07890559e+03 1.08337469e+03 -1.49137689e+03 17 -8.41072168e+02 -4.40166549e+03 -4.24868202e+03 18 2.78306916e+03 1.04159274e+03 -2.42458815e+03 19 1.98246174e+02 -1.51547213e+03 6.79616745e+02 20 -2.78109918e+03 3.57801844e+03 6.29730643e+03 21 -1.05942307e+02 -7.20794011e+02 3.45178046e+02 22 5.58498878e+02 8.31276449e+02 -9.25427231e+02 23 -3.75188433e+01 -8.85750166e+02 1.28442285e+03 24 1.04716577e+03 8.49385383e+02 3.13774171e+00 25 -4.19673743e+02 4.44482278e+02 -6.73762198e+01 26 -1.20718201e+03 2.76076474e+02 8.32775613e+02 27 -7.35688725e+02 -6.47472990e+02 5.25640916e+01 28 -6.87549737e+01 4.45987679e+01 3.22251689e+01 29 -5.92098934e+02 -1.23732384e+03 1.42342272e+03 30 4.69644884e+02 4.87740311e+02 -1.16012344e+01 31 8.49660389e+02 -5.97612366e+02 1.64663388e+02 32 -1.50524069e+02 1.21894769e+03 8.54716381e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Li (Configuration in file "config-T-Li.xyz") ----------------------------------------------------------------------------------------------------- Energy = 4153.510428977932 Forces: 1 -3.81600455e+02 -4.20042840e+02 -2.49224992e+01 2 3.95544608e+02 4.20919863e+02 -2.57225063e+01 3 -2.19203593e+01 -5.24143651e+01 -4.54721808e+01 4 -6.10002012e+01 4.65437787e+01 -9.72156822e+01 5 -1.45567100e+03 -1.36772482e+02 -1.76121211e+03 6 3.11288374e+02 9.89626628e+02 -8.48850195e+02 7 1.29492268e+03 -1.25027046e+03 2.22313079e+03 8 -4.49245206e+02 6.56109446e+02 -5.76199654e+02 9 1.45391252e+02 -1.24300974e+03 -1.45994378e+03 10 -6.65846113e+02 1.72502836e+03 -6.96141251e+02 11 -5.00942708e+02 -1.18188631e+03 8.33880392e+02 12 -3.11981509e+02 1.25154948e+03 1.39377977e+03 13 8.55914899e+02 -8.49848146e+02 -5.01574537e+02 14 7.09584597e+01 5.83950329e+01 -6.75221733e-01 15 7.28551398e+02 1.36669516e+02 -4.44594035e+02 16 1.07890559e+03 1.08337469e+03 -1.49137689e+03 17 -8.41072168e+02 -4.40166549e+03 -4.24868202e+03 18 2.78306916e+03 1.04159274e+03 -2.42458815e+03 19 1.98246174e+02 -1.51547213e+03 6.79616745e+02 20 -2.78109918e+03 3.57801844e+03 6.29730643e+03 21 -1.05942307e+02 -7.20794011e+02 3.45178046e+02 22 5.58498878e+02 8.31276449e+02 -9.25427231e+02 23 -3.75188433e+01 -8.85750166e+02 1.28442285e+03 24 1.04716577e+03 8.49385383e+02 3.13774171e+00 25 -4.19673743e+02 4.44482278e+02 -6.73762198e+01 26 -1.20718201e+03 2.76076474e+02 8.32775613e+02 27 -7.35688725e+02 -6.47472990e+02 5.25640916e+01 28 -6.87549737e+01 4.45987679e+01 3.22251689e+01 29 -5.92098934e+02 -1.23732384e+03 1.42342272e+03 30 4.69644884e+02 4.87740311e+02 -1.16012344e+01 31 8.49660389e+02 -5.97612366e+02 1.64663388e+02 32 -1.50524069e+02 1.21894769e+03 8.54716381e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Lr (Configuration in file "config-F-Lr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 165931.76986830548 Forces: 1 -1.78178252e+02 -2.48500121e+02 -2.25745746e+02 2 1.10091071e+05 -1.99816220e+04 -7.20615128e+04 3 -2.09104495e+03 -2.33652058e+03 -4.20829755e+03 4 -1.00066920e+05 -9.27731539e+03 8.14991434e+04 5 -2.14632869e+04 -2.52311735e+04 -1.33929007e+04 6 1.72510615e+04 3.58345119e+04 -5.27365512e+03 7 6.21822191e+03 -1.20847315e+04 1.68737589e+04 8 -1.14326934e+03 -5.08619422e+03 -3.03716698e+03 9 -1.93559212e+04 1.84386483e+04 -1.67522879e+04 10 1.12452867e+04 6.85493673e+03 -1.68951948e+04 11 9.43569546e+04 -9.84895820e+04 -8.49068947e+03 12 -1.22388433e+05 9.85565983e+04 -6.07324159e+04 13 -8.17408297e+02 2.83343380e+03 -8.55475228e+03 14 1.62363664e+04 2.19109551e+04 -4.02488719e+04 15 3.25334818e+04 -5.36998651e+04 2.37231621e+04 16 -4.31663319e+04 3.73148348e+04 1.78991348e+04 17 -1.39106927e+03 -3.26040272e+02 6.63407426e+02 18 -8.63940869e+03 -6.01879570e+03 1.13492496e+03 19 -2.61832648e+04 -1.51237898e+04 1.32622591e+04 20 -1.20715578e+03 -4.48136965e+02 1.80790079e+03 21 2.05149727e+04 -2.35723800e+03 -1.33345491e+04 22 8.24840301e+03 -4.08032126e+03 1.96665006e+03 23 3.23230659e+02 -2.58337845e+02 2.50976110e+02 24 1.04531930e+04 1.25446105e+04 7.26193971e+03 25 -4.84089441e+04 -4.34911707e+04 1.75468131e+04 26 6.26785438e+04 5.19116219e+04 6.68001679e+04 27 -3.44477181e+05 2.50232658e+04 2.37923949e+05 28 -4.06819693e+02 3.03802991e+02 7.34022402e+02 29 2.26030223e+05 -1.18147857e+05 -2.80442312e+05 30 1.03305671e+03 8.39990188e+02 1.78987473e+02 31 5.42632641e+03 -2.44197163e+03 2.53896382e+03 32 1.18744244e+05 1.06761954e+05 5.15841914e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Lr (Configuration in file "config-T-Lr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 165931.76986830548 Forces: 1 -1.78178252e+02 -2.48500121e+02 -2.25745746e+02 2 1.10091071e+05 -1.99816220e+04 -7.20615128e+04 3 -2.09104495e+03 -2.33652058e+03 -4.20829755e+03 4 -1.00066920e+05 -9.27731539e+03 8.14991434e+04 5 -2.14632869e+04 -2.52311735e+04 -1.33929007e+04 6 1.72510615e+04 3.58345119e+04 -5.27365512e+03 7 6.21822191e+03 -1.20847315e+04 1.68737589e+04 8 -1.14326934e+03 -5.08619422e+03 -3.03716698e+03 9 -1.93559212e+04 1.84386483e+04 -1.67522879e+04 10 1.12452867e+04 6.85493673e+03 -1.68951948e+04 11 9.43569546e+04 -9.84895820e+04 -8.49068947e+03 12 -1.22388433e+05 9.85565983e+04 -6.07324159e+04 13 -8.17408297e+02 2.83343380e+03 -8.55475228e+03 14 1.62363664e+04 2.19109551e+04 -4.02488719e+04 15 3.25334818e+04 -5.36998651e+04 2.37231621e+04 16 -4.31663319e+04 3.73148348e+04 1.78991348e+04 17 -1.39106927e+03 -3.26040272e+02 6.63407426e+02 18 -8.63940869e+03 -6.01879570e+03 1.13492496e+03 19 -2.61832648e+04 -1.51237898e+04 1.32622591e+04 20 -1.20715578e+03 -4.48136965e+02 1.80790079e+03 21 2.05149727e+04 -2.35723800e+03 -1.33345491e+04 22 8.24840301e+03 -4.08032126e+03 1.96665006e+03 23 3.23230659e+02 -2.58337845e+02 2.50976110e+02 24 1.04531930e+04 1.25446105e+04 7.26193971e+03 25 -4.84089441e+04 -4.34911707e+04 1.75468131e+04 26 6.26785438e+04 5.19116219e+04 6.68001679e+04 27 -3.44477181e+05 2.50232658e+04 2.37923949e+05 28 -4.06819693e+02 3.03802991e+02 7.34022402e+02 29 2.26030223e+05 -1.18147857e+05 -2.80442312e+05 30 1.03305671e+03 8.39990188e+02 1.78987473e+02 31 5.42632641e+03 -2.44197163e+03 2.53896382e+03 32 1.18744244e+05 1.06761954e+05 5.15841914e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Lu (Configuration in file "config-F-Lu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1253971.6064572346 Forces: 1 -2.10824404e+04 -5.48971660e+04 -4.71905729e+04 2 1.09356796e+05 8.31923740e+04 -1.75764534e+05 3 2.34142944e+06 -1.40778265e+06 4.31668022e+05 4 -2.43701703e+06 1.35124553e+06 -2.42568129e+05 5 -2.01889861e+05 -1.10483792e+05 -1.89486769e+05 6 3.19494365e+05 1.99519595e+05 -4.51997423e+05 7 2.08941808e+05 -1.96425996e+05 3.70517519e+05 8 -3.11618241e+05 7.43511724e+04 2.71935543e+05 9 -1.52203123e+04 9.94724416e+03 -8.66172342e+03 10 -1.31273995e+05 2.11421878e+05 -5.27972078e+04 11 3.07171953e+04 -1.84861716e+04 -6.61426903e+04 12 -1.20509353e+04 2.49879759e+04 -1.51403139e+04 13 7.47719843e+04 -2.35504199e+05 -4.23198987e+04 14 1.27840849e+05 7.42238291e+04 -2.10157729e+05 15 5.31566936e+05 -5.33650640e+05 -8.70042943e+04 16 -5.08830017e+05 5.64172290e+05 2.11587473e+05 17 -2.20356291e+04 -2.31368101e+04 -2.36029168e+03 18 -5.87092507e+05 -1.38158305e+05 -7.03637484e+05 19 1.20353561e+05 -1.91232391e+05 9.80899437e+04 20 -2.27074805e+05 2.62141990e+04 2.22837870e+04 21 -9.32299913e+04 -4.25218071e+04 -1.08647410e+05 22 1.35855969e+05 -2.17348881e+05 -1.46103783e+05 23 1.32151250e+05 -2.96238890e+04 1.01170340e+05 24 5.03532732e+05 2.13140361e+05 7.17560339e+05 25 -7.39992159e+05 1.51432370e+05 -1.27297619e+06 26 -3.22146815e+03 3.12467494e+04 -7.82669534e+03 27 7.31242506e+05 -8.08718355e+04 1.32969642e+06 28 -3.24947327e+04 4.82403524e+04 1.71316710e+04 29 -1.21340031e+05 3.53616597e+04 7.09844950e+04 30 3.95772020e+04 4.73413992e+04 -5.61817841e+02 31 9.21641539e+04 1.03500090e+05 1.48268473e+05 32 -3.35325874e+04 3.05854636e+04 4.04509294e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Lu (Configuration in file "config-T-Lu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1253971.6064572346 Forces: 1 -2.10824404e+04 -5.48971660e+04 -4.71905729e+04 2 1.09356796e+05 8.31923740e+04 -1.75764534e+05 3 2.34142944e+06 -1.40778265e+06 4.31668022e+05 4 -2.43701703e+06 1.35124553e+06 -2.42568129e+05 5 -2.01889861e+05 -1.10483792e+05 -1.89486769e+05 6 3.19494365e+05 1.99519595e+05 -4.51997423e+05 7 2.08941808e+05 -1.96425996e+05 3.70517519e+05 8 -3.11618241e+05 7.43511724e+04 2.71935543e+05 9 -1.52203123e+04 9.94724416e+03 -8.66172342e+03 10 -1.31273995e+05 2.11421878e+05 -5.27972078e+04 11 3.07171953e+04 -1.84861716e+04 -6.61426903e+04 12 -1.20509353e+04 2.49879759e+04 -1.51403139e+04 13 7.47719843e+04 -2.35504199e+05 -4.23198987e+04 14 1.27840849e+05 7.42238291e+04 -2.10157729e+05 15 5.31566936e+05 -5.33650640e+05 -8.70042943e+04 16 -5.08830017e+05 5.64172290e+05 2.11587473e+05 17 -2.20356291e+04 -2.31368101e+04 -2.36029168e+03 18 -5.87092507e+05 -1.38158305e+05 -7.03637484e+05 19 1.20353561e+05 -1.91232391e+05 9.80899437e+04 20 -2.27074805e+05 2.62141990e+04 2.22837870e+04 21 -9.32299913e+04 -4.25218071e+04 -1.08647410e+05 22 1.35855969e+05 -2.17348881e+05 -1.46103783e+05 23 1.32151250e+05 -2.96238890e+04 1.01170340e+05 24 5.03532732e+05 2.13140361e+05 7.17560339e+05 25 -7.39992159e+05 1.51432370e+05 -1.27297619e+06 26 -3.22146815e+03 3.12467494e+04 -7.82669534e+03 27 7.31242506e+05 -8.08718355e+04 1.32969642e+06 28 -3.24947327e+04 4.82403524e+04 1.71316710e+04 29 -1.21340031e+05 3.53616597e+04 7.09844950e+04 30 3.95772020e+04 4.73413992e+04 -5.61817841e+02 31 9.21641539e+04 1.03500090e+05 1.48268473e+05 32 -3.35325874e+04 3.05854636e+04 4.04509294e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Lv (Configuration in file "config-F-Lv.xyz") ----------------------------------------------------------------------------------------------------- Energy = 514124.1577544043 Forces: 1 -1.18593648e+03 -2.34050230e+03 -2.41102840e+03 2 -1.36437802e+02 -8.50245158e+03 -1.98462624e+04 3 5.92549276e+04 -2.64094525e+04 -2.26876755e+04 4 -2.94648620e+04 8.25199776e+04 -6.68097269e+04 5 -1.39073272e+04 -1.96569305e+04 -2.73724861e+03 6 1.69715899e+04 2.10707390e+04 -1.61313160e+04 7 1.52943653e+04 -9.17096086e+03 -5.69684363e+01 8 -2.04436657e+05 -2.96006429e+05 -3.00117707e+04 9 -1.16214158e+04 1.50124714e+03 -8.94233777e+03 10 -1.86456797e+05 5.22553998e+05 -8.19753451e+05 11 -2.18756586e+05 -5.52578553e+05 5.76848946e+05 12 -3.90442683e+03 3.48692089e+03 -2.57440683e+03 13 1.04408717e+05 -4.82620813e+04 -9.81726299e+04 14 9.88325046e+02 2.27444735e+03 -2.06600768e+03 15 2.22775954e+05 2.12774592e+05 -6.64053994e+04 16 2.96541102e+05 1.17823017e+05 3.10864839e+05 17 -4.79972443e+04 -6.70409393e+04 1.08393868e+05 18 2.00972340e+04 -1.38779489e+05 -2.48844244e+05 19 2.90753726e+05 -5.51102785e+05 1.35365283e+05 20 -3.97343770e+05 4.50663559e+05 -9.78416960e+04 21 -6.39874041e+04 -6.91512848e+04 -3.57152965e+04 22 1.09770714e+05 9.10341029e+04 -7.01294647e+04 23 1.59736638e+04 -1.05597121e+05 1.30151633e+05 24 9.54571534e+04 7.21818762e+03 9.37898286e+04 25 -3.14027641e+04 -1.69817248e+04 -1.40148357e+04 26 1.95365133e+04 7.49514630e+04 -4.54719000e+04 27 -2.04920161e+04 1.71649244e+05 1.79583355e+05 28 -1.53523764e+04 6.68924711e+03 1.84397170e+04 29 -3.25371925e+04 1.34450382e+05 1.01183000e+05 30 4.57577679e+03 5.64958091e+03 1.03542789e+02 31 8.68801626e+03 2.41926219e+03 1.31554892e+04 32 -2.10456463e+03 2.85073692e+03 2.74416645e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Lv (Configuration in file "config-T-Lv.xyz") ----------------------------------------------------------------------------------------------------- Energy = 514124.1577544043 Forces: 1 -1.18593648e+03 -2.34050230e+03 -2.41102840e+03 2 -1.36437802e+02 -8.50245158e+03 -1.98462624e+04 3 5.92549276e+04 -2.64094525e+04 -2.26876755e+04 4 -2.94648620e+04 8.25199776e+04 -6.68097269e+04 5 -1.39073272e+04 -1.96569305e+04 -2.73724861e+03 6 1.69715899e+04 2.10707390e+04 -1.61313160e+04 7 1.52943653e+04 -9.17096086e+03 -5.69684363e+01 8 -2.04436657e+05 -2.96006429e+05 -3.00117707e+04 9 -1.16214158e+04 1.50124714e+03 -8.94233777e+03 10 -1.86456797e+05 5.22553998e+05 -8.19753451e+05 11 -2.18756586e+05 -5.52578553e+05 5.76848946e+05 12 -3.90442683e+03 3.48692089e+03 -2.57440683e+03 13 1.04408717e+05 -4.82620813e+04 -9.81726299e+04 14 9.88325046e+02 2.27444735e+03 -2.06600768e+03 15 2.22775954e+05 2.12774592e+05 -6.64053994e+04 16 2.96541102e+05 1.17823017e+05 3.10864839e+05 17 -4.79972443e+04 -6.70409393e+04 1.08393868e+05 18 2.00972340e+04 -1.38779489e+05 -2.48844244e+05 19 2.90753726e+05 -5.51102785e+05 1.35365283e+05 20 -3.97343770e+05 4.50663559e+05 -9.78416960e+04 21 -6.39874041e+04 -6.91512848e+04 -3.57152965e+04 22 1.09770714e+05 9.10341029e+04 -7.01294647e+04 23 1.59736638e+04 -1.05597121e+05 1.30151633e+05 24 9.54571534e+04 7.21818762e+03 9.37898286e+04 25 -3.14027641e+04 -1.69817248e+04 -1.40148357e+04 26 1.95365133e+04 7.49514630e+04 -4.54719000e+04 27 -2.04920161e+04 1.71649244e+05 1.79583355e+05 28 -1.53523764e+04 6.68924711e+03 1.84397170e+04 29 -3.25371925e+04 1.34450382e+05 1.01183000e+05 30 4.57577679e+03 5.64958091e+03 1.03542789e+02 31 8.68801626e+03 2.41926219e+03 1.31554892e+04 32 -2.10456463e+03 2.85073692e+03 2.74416645e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Mc (Configuration in file "config-F-Mc.xyz") ----------------------------------------------------------------------------------------------------- Energy = 171092.54237134272 Forces: 1 -3.81157655e+03 -2.67205190e+03 -3.89468853e+03 2 1.17321841e+05 -6.80181475e+04 -1.64298314e+03 3 5.13529483e+03 -1.06341749e+04 -7.92237293e+03 4 -8.37761668e+03 4.72665621e+03 -1.36765624e+04 5 -5.57905438e+03 -1.67511698e+03 -8.23458417e+03 6 2.88686300e+03 -5.16076779e+03 -8.68080121e+03 7 8.50571993e+03 -1.22763188e+03 5.21278424e+03 8 -2.31696040e+04 -1.86403441e+04 -1.14242799e+04 9 -1.17211710e+05 6.94297448e+04 2.44299578e+01 10 -9.75911246e+04 1.10285717e+05 -1.24003819e+05 11 3.70196825e+03 -1.70939537e+04 -3.08681890e+03 12 -1.16027816e+04 1.35287814e+04 3.67793994e+02 13 3.66005755e+04 -9.68822566e+04 -2.01478256e+04 14 2.13414518e+03 3.38093044e+03 -2.75040133e+03 15 1.57799266e+04 2.28036113e+04 -1.34984225e+03 16 6.68790272e+04 -3.75228506e+03 1.39517627e+05 17 -2.41314176e+04 -2.74654322e+04 -4.41286432e+02 18 1.12391212e+04 1.30530758e+04 -7.22357938e+03 19 5.66168791e+03 -3.79324361e+03 8.06601774e+03 20 2.16367718e+04 -1.42051200e+05 1.75373626e+05 21 1.51046035e+03 -5.46174450e+03 2.04596650e+03 22 5.99312026e+04 -5.06134277e+04 -7.73355513e+03 23 9.38402586e+02 -4.40436500e+02 7.81108256e+02 24 1.29078194e+03 -1.93468509e+04 2.47336368e+04 25 -4.57253906e+04 1.50422507e+05 -1.59615449e+05 26 -8.23522418e+04 2.73551867e+04 -1.13561482e+05 27 2.97625882e+04 -2.21671844e+04 9.16351587e+03 28 -3.85285463e+04 1.22999658e+04 2.33515698e+04 29 -8.89058373e+04 5.85282234e+04 -3.75047929e+04 30 1.60501514e+03 4.82373141e+03 -2.57342590e+03 31 4.72507697e+04 8.36609432e+03 5.38930436e+04 32 1.07214739e+05 -1.90797561e+03 9.29374298e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mc (Configuration in file "config-T-Mc.xyz") ----------------------------------------------------------------------------------------------------- Energy = 171092.54237134272 Forces: 1 -3.81157655e+03 -2.67205190e+03 -3.89468853e+03 2 1.17321841e+05 -6.80181475e+04 -1.64298314e+03 3 5.13529483e+03 -1.06341749e+04 -7.92237293e+03 4 -8.37761668e+03 4.72665621e+03 -1.36765624e+04 5 -5.57905438e+03 -1.67511698e+03 -8.23458417e+03 6 2.88686300e+03 -5.16076779e+03 -8.68080121e+03 7 8.50571993e+03 -1.22763188e+03 5.21278424e+03 8 -2.31696040e+04 -1.86403441e+04 -1.14242799e+04 9 -1.17211710e+05 6.94297448e+04 2.44299578e+01 10 -9.75911246e+04 1.10285717e+05 -1.24003819e+05 11 3.70196825e+03 -1.70939537e+04 -3.08681890e+03 12 -1.16027816e+04 1.35287814e+04 3.67793994e+02 13 3.66005755e+04 -9.68822566e+04 -2.01478256e+04 14 2.13414518e+03 3.38093044e+03 -2.75040133e+03 15 1.57799266e+04 2.28036113e+04 -1.34984225e+03 16 6.68790272e+04 -3.75228506e+03 1.39517627e+05 17 -2.41314176e+04 -2.74654322e+04 -4.41286432e+02 18 1.12391212e+04 1.30530758e+04 -7.22357938e+03 19 5.66168791e+03 -3.79324361e+03 8.06601774e+03 20 2.16367718e+04 -1.42051200e+05 1.75373626e+05 21 1.51046035e+03 -5.46174450e+03 2.04596650e+03 22 5.99312026e+04 -5.06134277e+04 -7.73355513e+03 23 9.38402586e+02 -4.40436500e+02 7.81108256e+02 24 1.29078194e+03 -1.93468509e+04 2.47336368e+04 25 -4.57253906e+04 1.50422507e+05 -1.59615449e+05 26 -8.23522418e+04 2.73551867e+04 -1.13561482e+05 27 2.97625882e+04 -2.21671844e+04 9.16351587e+03 28 -3.85285463e+04 1.22999658e+04 2.33515698e+04 29 -8.89058373e+04 5.85282234e+04 -3.75047929e+04 30 1.60501514e+03 4.82373141e+03 -2.57342590e+03 31 4.72507697e+04 8.36609432e+03 5.38930436e+04 32 1.07214739e+05 -1.90797561e+03 9.29374298e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Md (Configuration in file "config-F-Md.xyz") ----------------------------------------------------------------------------------------------------- Energy = 81349.00007024223 Forces: 1 -9.88413077e+03 -6.63581603e+03 -6.51403502e+03 2 -8.45899717e+04 7.57826000e+04 1.38157337e+04 3 4.85284055e+03 -7.52767531e+03 3.52337016e+03 4 -1.57723700e+04 -7.62572022e+03 -6.35641859e+03 5 9.02831050e+04 -6.98555531e+04 -1.97841054e+04 6 6.54817931e+02 -4.88365815e+02 -3.38994349e+02 7 4.20299754e+03 -4.05502252e+03 -3.78470971e+03 8 1.02262119e+04 1.07542267e+04 -2.39901724e+04 9 -1.27967287e+04 -2.57020728e+04 -1.09946324e+04 10 1.50758439e+04 1.57991059e+04 -6.16613814e+03 11 8.36890053e+03 8.88477397e+03 -6.55377866e+03 12 -6.09080857e+03 1.93855520e+04 5.10988879e+03 13 -4.47657121e+03 -1.76243037e+04 -1.53851937e+04 14 2.87773625e+04 7.89114921e+03 -2.57663044e+04 15 2.35595967e+04 -3.65162220e+04 -3.15021074e+04 16 -3.05272432e+04 2.48443233e+04 2.51762291e+04 17 -2.91955239e+04 3.06018564e+03 -3.05018701e+04 18 -1.11183074e+04 5.40361411e+03 1.87431485e+04 19 2.70990416e+04 -5.68830650e+03 3.29520211e+04 20 -8.60352248e+02 5.69698338e+02 9.56426883e+02 21 -1.61177448e+03 -1.92678600e+04 1.27336110e+04 22 6.56708363e+03 6.68516420e+03 -5.05896374e+03 23 5.97985455e+03 -6.92805467e+03 1.01112510e+04 24 -8.01649492e+03 -5.62660057e+03 3.67206950e+03 25 -4.62964880e+03 -5.89880712e+03 1.26927706e+04 26 3.79069777e+03 5.26329143e+03 -6.53659683e+03 27 -1.27299425e+04 -1.62832936e+04 2.65086417e+03 28 -5.21522765e+03 4.04382904e+03 5.93811438e+03 29 -2.29648413e+04 -2.93721327e+03 2.19216853e+04 30 9.15990051e+03 2.78861096e+04 2.36097972e+04 31 9.47015657e+03 6.54083475e+03 2.40923425e+03 32 1.24115262e+04 1.58664289e+04 3.21780523e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Md (Configuration in file "config-T-Md.xyz") ----------------------------------------------------------------------------------------------------- Energy = 81349.00007024223 Forces: 1 -9.88413077e+03 -6.63581603e+03 -6.51403502e+03 2 -8.45899717e+04 7.57826000e+04 1.38157337e+04 3 4.85284055e+03 -7.52767531e+03 3.52337016e+03 4 -1.57723700e+04 -7.62572022e+03 -6.35641859e+03 5 9.02831050e+04 -6.98555531e+04 -1.97841054e+04 6 6.54817931e+02 -4.88365815e+02 -3.38994349e+02 7 4.20299754e+03 -4.05502252e+03 -3.78470971e+03 8 1.02262119e+04 1.07542267e+04 -2.39901724e+04 9 -1.27967287e+04 -2.57020728e+04 -1.09946324e+04 10 1.50758439e+04 1.57991059e+04 -6.16613814e+03 11 8.36890053e+03 8.88477397e+03 -6.55377866e+03 12 -6.09080857e+03 1.93855520e+04 5.10988879e+03 13 -4.47657121e+03 -1.76243037e+04 -1.53851937e+04 14 2.87773625e+04 7.89114921e+03 -2.57663044e+04 15 2.35595967e+04 -3.65162220e+04 -3.15021074e+04 16 -3.05272432e+04 2.48443233e+04 2.51762291e+04 17 -2.91955239e+04 3.06018564e+03 -3.05018701e+04 18 -1.11183074e+04 5.40361411e+03 1.87431485e+04 19 2.70990416e+04 -5.68830650e+03 3.29520211e+04 20 -8.60352248e+02 5.69698338e+02 9.56426883e+02 21 -1.61177448e+03 -1.92678600e+04 1.27336110e+04 22 6.56708363e+03 6.68516420e+03 -5.05896374e+03 23 5.97985455e+03 -6.92805467e+03 1.01112510e+04 24 -8.01649492e+03 -5.62660057e+03 3.67206950e+03 25 -4.62964880e+03 -5.89880712e+03 1.26927706e+04 26 3.79069777e+03 5.26329143e+03 -6.53659683e+03 27 -1.27299425e+04 -1.62832936e+04 2.65086417e+03 28 -5.21522765e+03 4.04382904e+03 5.93811438e+03 29 -2.29648413e+04 -2.93721327e+03 2.19216853e+04 30 9.15990051e+03 2.78861096e+04 2.36097972e+04 31 9.47015657e+03 6.54083475e+03 2.40923425e+03 32 1.24115262e+04 1.58664289e+04 3.21780523e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Mg (Configuration in file "config-F-Mg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1276.3848246508378 Forces: 1 -9.77757333e+02 1.67563795e+01 -3.96000784e+02 2 7.91221019e+02 1.66340103e+03 -1.98677359e+03 3 2.18388905e+02 -1.78937809e+03 2.28816992e+03 4 -4.60287324e+01 5.56814114e+01 -5.58668699e+01 5 -2.81471652e+02 -3.16705750e+02 -1.02187640e+02 6 4.95524477e+02 -8.74874810e+01 -9.78604179e+01 7 9.17423989e+01 -1.01116332e+02 7.95229991e+01 8 -5.39553773e+02 -2.94439287e+02 -3.92343674e+02 9 -9.68305804e+00 -2.03689429e-01 -5.92310209e+00 10 1.26967308e+01 1.02280330e+01 -1.71652529e+01 11 -9.04786193e+01 2.30947462e+01 3.90105882e+00 12 -1.99491972e+01 7.80794281e+00 2.44413767e+00 13 -3.33519101e+02 4.17184714e+02 -2.36863003e+02 14 2.24276163e+01 2.92959770e+01 -1.24424261e+01 15 3.24755895e+02 5.95954342e+02 -1.78794671e+02 16 1.97055489e+02 9.80137333e+00 -1.85320344e+02 17 -2.79439749e+01 -6.39932865e+01 4.11453455e+01 18 -3.09947746e+02 1.44835855e+02 -7.92111196e+01 19 -5.86940447e+02 -2.91179610e+02 4.01429520e+02 20 -2.09974319e+01 -2.83253466e+01 2.64002090e+01 21 6.70459545e+02 -3.35395321e+02 -5.35110838e+02 22 4.85578130e+02 -3.62343015e+02 6.61100493e+02 23 3.74635636e+01 -1.47877481e+01 2.36325784e+01 24 1.09076578e+02 3.41943312e+02 3.12810508e+02 25 -3.83874221e+01 1.05910246e+02 5.41519568e+01 26 -2.57220423e+02 3.28205891e+01 1.19755144e+02 27 -6.21692504e+01 -1.26089374e+02 7.25601433e+01 28 -4.28818481e+01 3.85577536e+01 7.49246612e-01 29 -5.78663250e+00 1.64261485e+02 1.22703773e+02 30 2.28927021e+01 6.56217311e+00 1.18230389e+01 31 1.29088612e+01 3.03188730e+01 4.33110903e+01 32 1.58524731e+02 1.17028102e+02 1.62525673e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mg (Configuration in file "config-T-Mg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1276.3848246508378 Forces: 1 -9.77757333e+02 1.67563795e+01 -3.96000784e+02 2 7.91221019e+02 1.66340103e+03 -1.98677359e+03 3 2.18388905e+02 -1.78937809e+03 2.28816992e+03 4 -4.60287324e+01 5.56814114e+01 -5.58668699e+01 5 -2.81471652e+02 -3.16705750e+02 -1.02187640e+02 6 4.95524477e+02 -8.74874810e+01 -9.78604179e+01 7 9.17423989e+01 -1.01116332e+02 7.95229991e+01 8 -5.39553773e+02 -2.94439287e+02 -3.92343674e+02 9 -9.68305804e+00 -2.03689429e-01 -5.92310209e+00 10 1.26967308e+01 1.02280330e+01 -1.71652529e+01 11 -9.04786193e+01 2.30947462e+01 3.90105882e+00 12 -1.99491972e+01 7.80794281e+00 2.44413767e+00 13 -3.33519101e+02 4.17184714e+02 -2.36863003e+02 14 2.24276163e+01 2.92959770e+01 -1.24424261e+01 15 3.24755895e+02 5.95954342e+02 -1.78794671e+02 16 1.97055489e+02 9.80137333e+00 -1.85320344e+02 17 -2.79439749e+01 -6.39932865e+01 4.11453455e+01 18 -3.09947746e+02 1.44835855e+02 -7.92111196e+01 19 -5.86940447e+02 -2.91179610e+02 4.01429520e+02 20 -2.09974319e+01 -2.83253466e+01 2.64002090e+01 21 6.70459545e+02 -3.35395321e+02 -5.35110838e+02 22 4.85578130e+02 -3.62343015e+02 6.61100493e+02 23 3.74635636e+01 -1.47877481e+01 2.36325784e+01 24 1.09076578e+02 3.41943312e+02 3.12810508e+02 25 -3.83874221e+01 1.05910246e+02 5.41519568e+01 26 -2.57220423e+02 3.28205891e+01 1.19755144e+02 27 -6.21692504e+01 -1.26089374e+02 7.25601433e+01 28 -4.28818481e+01 3.85577536e+01 7.49246612e-01 29 -5.78663250e+00 1.64261485e+02 1.22703773e+02 30 2.28927021e+01 6.56217311e+00 1.18230389e+01 31 1.29088612e+01 3.03188730e+01 4.33110903e+01 32 1.58524731e+02 1.17028102e+02 1.62525673e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Mn (Configuration in file "config-F-Mn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 5880.540807444546 Forces: 1 -3.61949263e+02 -1.72563928e+02 -1.83214618e+02 2 5.52254380e+01 4.54815093e+02 -4.32943547e+02 3 -3.57402142e+02 -8.58091652e+02 3.62981316e+02 4 -2.20167862e+02 -4.77683791e+02 1.93288047e+02 5 -5.54445365e+01 -2.40322617e+02 -1.54142891e+02 6 6.02223607e+01 1.67239701e+02 -3.55221052e+02 7 2.99580461e+02 -2.47162290e+02 3.85982848e+02 8 9.06402248e+02 4.89851775e+02 -4.16834228e+02 9 -2.28743459e+02 -4.55386920e+01 -4.17996712e+02 10 3.84408427e+03 1.39077212e+02 -7.25328194e+03 11 7.87456119e+02 -7.71026485e+02 1.37208072e+02 12 -4.40643496e+03 1.18213105e+03 6.99700472e+03 13 -9.77298961e+01 1.85962818e+01 -1.14001108e+02 14 -6.75471075e+01 1.31962008e+03 -1.52195280e+03 15 4.23734156e+02 -1.25311269e+03 1.42425254e+03 16 -7.88043059e+02 1.15421464e+04 -7.52336783e+03 17 -6.23405913e+01 -8.19784430e+01 -9.84242251e+01 18 -3.60362803e+02 -2.72577128e+02 8.68323842e+01 19 4.70713420e+02 -5.07310153e+02 1.11313292e+02 20 -5.76348638e+02 4.73836023e+02 1.77246967e+02 21 -1.91133534e+02 -1.86460919e+02 -1.06677392e+02 22 5.76182210e+02 -5.11562028e+02 -8.34814678e+02 23 2.76169721e+02 -2.89755543e+01 2.33516808e+02 24 -5.83260741e+02 -3.93562241e+02 4.64615431e+02 25 -3.91958215e+02 -1.31928782e+02 -4.62119309e+01 26 3.75879840e+03 1.82655765e+03 -4.35786663e+03 27 -6.81634343e+02 -1.93270338e+03 6.45291891e+02 28 -4.84467071e+03 -1.73995984e+02 3.69581364e+03 29 6.55922677e+02 -1.13705049e+04 7.59053245e+03 30 1.67902392e+02 2.22910570e+02 -9.47114589e+01 31 3.63182697e+02 5.98996566e+02 6.75653620e+02 32 1.62959529e+03 1.22128324e+03 7.30129006e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mn (Configuration in file "config-T-Mn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 5880.540807444546 Forces: 1 -3.61949263e+02 -1.72563928e+02 -1.83214618e+02 2 5.52254380e+01 4.54815093e+02 -4.32943547e+02 3 -3.57402142e+02 -8.58091652e+02 3.62981316e+02 4 -2.20167862e+02 -4.77683791e+02 1.93288047e+02 5 -5.54445365e+01 -2.40322617e+02 -1.54142891e+02 6 6.02223607e+01 1.67239701e+02 -3.55221052e+02 7 2.99580461e+02 -2.47162290e+02 3.85982848e+02 8 9.06402248e+02 4.89851775e+02 -4.16834228e+02 9 -2.28743459e+02 -4.55386920e+01 -4.17996712e+02 10 3.84408427e+03 1.39077212e+02 -7.25328194e+03 11 7.87456119e+02 -7.71026485e+02 1.37208072e+02 12 -4.40643496e+03 1.18213105e+03 6.99700472e+03 13 -9.77298961e+01 1.85962818e+01 -1.14001108e+02 14 -6.75471075e+01 1.31962008e+03 -1.52195280e+03 15 4.23734156e+02 -1.25311269e+03 1.42425254e+03 16 -7.88043059e+02 1.15421464e+04 -7.52336783e+03 17 -6.23405913e+01 -8.19784430e+01 -9.84242251e+01 18 -3.60362803e+02 -2.72577128e+02 8.68323842e+01 19 4.70713420e+02 -5.07310153e+02 1.11313292e+02 20 -5.76348638e+02 4.73836023e+02 1.77246967e+02 21 -1.91133534e+02 -1.86460919e+02 -1.06677392e+02 22 5.76182210e+02 -5.11562028e+02 -8.34814678e+02 23 2.76169721e+02 -2.89755543e+01 2.33516808e+02 24 -5.83260741e+02 -3.93562241e+02 4.64615431e+02 25 -3.91958215e+02 -1.31928782e+02 -4.62119309e+01 26 3.75879840e+03 1.82655765e+03 -4.35786663e+03 27 -6.81634343e+02 -1.93270338e+03 6.45291891e+02 28 -4.84467071e+03 -1.73995984e+02 3.69581364e+03 29 6.55922677e+02 -1.13705049e+04 7.59053245e+03 30 1.67902392e+02 2.22910570e+02 -9.47114589e+01 31 3.63182697e+02 5.98996566e+02 6.75653620e+02 32 1.62959529e+03 1.22128324e+03 7.30129006e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Mo (Configuration in file "config-F-Mo.xyz") ----------------------------------------------------------------------------------------------------- Energy = 101205.60622557763 Forces: 1 -6.40768441e+02 -4.72368571e+02 -6.92730245e+02 2 -4.78356389e+04 -9.79174904e+03 -6.14209453e+04 3 -2.54492254e+04 -1.25919385e+04 -3.28498323e+04 4 -3.16424764e+03 -4.68873186e+01 -1.31294968e+04 5 3.33868904e+02 -2.86678854e+03 -2.53300240e+03 6 4.07904833e+03 -1.92582346e+02 -1.25922947e+04 7 4.19167802e+03 -9.70042024e+03 2.62271312e+03 8 6.08959833e+04 -1.69776487e+04 4.72522360e+04 9 -2.58645473e+03 -1.15552378e+03 -1.40395881e+03 10 -7.07938370e+03 3.69178378e+04 -3.37342535e+04 11 -9.08268167e+03 -9.43742056e+03 3.08276750e+04 12 -1.27971864e+04 5.05723740e+02 -6.71225134e+03 13 -3.87509289e+04 -4.33804901e+04 -6.09902842e+03 14 4.13119861e+04 4.50323516e+04 -1.67067702e+03 15 1.12719444e+04 2.23793058e+04 -1.51671485e+04 16 -4.31485457e+03 1.32546483e+04 -6.09406489e+03 17 -1.05724226e+04 -6.95739916e+03 9.12863513e+03 18 -1.32287417e+04 8.25991378e+03 -1.00775400e+03 19 -6.20058584e+04 -6.15540529e+04 2.03793849e+04 20 -2.02195737e+04 -4.18289475e+04 3.63944548e+04 21 3.40505145e+04 -7.37267370e+03 2.39282927e+04 22 5.30951474e+03 -1.92375322e+04 2.27154815e+04 23 1.01776939e+03 -9.27060667e+02 6.47142617e+02 24 7.60134829e+04 5.01766528e+04 -3.18515424e+03 25 -1.52355710e+04 2.24630673e+04 -3.03263528e+04 26 1.08283440e+04 2.53077327e+03 7.88729679e+03 27 1.70533473e+04 2.81905904e+04 6.22131324e+03 28 -1.43714492e+03 8.22497666e+03 7.24773529e+03 29 1.97519862e+03 3.01027981e+03 6.36813787e+03 30 6.25371420e+03 6.59982858e+03 -1.60908658e+03 31 2.26602393e+03 -6.16638528e+03 5.54875447e+03 32 -2.45173617e+03 3.11191913e+03 3.05877855e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mo (Configuration in file "config-T-Mo.xyz") ----------------------------------------------------------------------------------------------------- Energy = 101205.60622557763 Forces: 1 -6.40768441e+02 -4.72368571e+02 -6.92730245e+02 2 -4.78356389e+04 -9.79174904e+03 -6.14209453e+04 3 -2.54492254e+04 -1.25919385e+04 -3.28498323e+04 4 -3.16424764e+03 -4.68873186e+01 -1.31294968e+04 5 3.33868904e+02 -2.86678854e+03 -2.53300240e+03 6 4.07904833e+03 -1.92582346e+02 -1.25922947e+04 7 4.19167802e+03 -9.70042024e+03 2.62271312e+03 8 6.08959833e+04 -1.69776487e+04 4.72522360e+04 9 -2.58645473e+03 -1.15552378e+03 -1.40395881e+03 10 -7.07938370e+03 3.69178378e+04 -3.37342535e+04 11 -9.08268167e+03 -9.43742056e+03 3.08276750e+04 12 -1.27971864e+04 5.05723740e+02 -6.71225134e+03 13 -3.87509289e+04 -4.33804901e+04 -6.09902842e+03 14 4.13119861e+04 4.50323516e+04 -1.67067702e+03 15 1.12719444e+04 2.23793058e+04 -1.51671485e+04 16 -4.31485457e+03 1.32546483e+04 -6.09406489e+03 17 -1.05724226e+04 -6.95739916e+03 9.12863513e+03 18 -1.32287417e+04 8.25991378e+03 -1.00775400e+03 19 -6.20058584e+04 -6.15540529e+04 2.03793849e+04 20 -2.02195737e+04 -4.18289475e+04 3.63944548e+04 21 3.40505145e+04 -7.37267370e+03 2.39282927e+04 22 5.30951474e+03 -1.92375322e+04 2.27154815e+04 23 1.01776939e+03 -9.27060667e+02 6.47142617e+02 24 7.60134829e+04 5.01766528e+04 -3.18515424e+03 25 -1.52355710e+04 2.24630673e+04 -3.03263528e+04 26 1.08283440e+04 2.53077327e+03 7.88729679e+03 27 1.70533473e+04 2.81905904e+04 6.22131324e+03 28 -1.43714492e+03 8.22497666e+03 7.24773529e+03 29 1.97519862e+03 3.01027981e+03 6.36813787e+03 30 6.25371420e+03 6.59982858e+03 -1.60908658e+03 31 2.26602393e+03 -6.16638528e+03 5.54875447e+03 32 -2.45173617e+03 3.11191913e+03 3.05877855e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Mt (Configuration in file "config-F-Mt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 22606.750795112603 Forces: 1 -4.26161513e+03 -3.18253559e+03 -1.76381226e+02 2 2.70693467e+03 6.84029992e+03 -4.02426631e+03 3 -1.37421552e+02 -3.97888643e+03 5.34111761e+03 4 -3.45882903e+04 3.33826164e+02 -3.27643466e+04 5 1.82007511e+03 -2.85590658e+02 -1.42960542e+03 6 8.84258582e+02 -7.16479763e+02 5.81673126e+01 7 3.48936539e+03 -3.66569276e+04 -2.88510144e+04 8 -2.08398551e+03 -8.61078068e+03 -6.50757453e+03 9 -3.13700128e+02 2.01935802e+02 -2.22416872e+02 10 4.66711396e+02 1.01063700e+02 -5.15406046e+02 11 3.77740787e+03 1.51363135e+03 -1.50083441e+03 12 -1.93556529e+03 2.26465106e+03 1.70672947e+02 13 -1.02836416e+03 -2.27837926e+02 -7.09032359e+02 14 1.83437123e+03 1.34101233e+03 -3.11003556e+03 15 4.95183203e+03 -7.32861401e+02 -2.38467971e+03 16 -6.59384724e+03 3.58399438e+03 -5.48901209e+03 17 -2.58528620e+03 -2.89443523e+03 -4.80673565e+02 18 3.63432050e+04 -5.41999085e+03 2.93614169e+04 19 -7.94661457e+03 -2.26973879e+03 5.71059945e+03 20 -3.54110555e+02 4.81824548e+02 9.36239073e+02 21 4.88915893e+03 -2.62897631e+03 -4.96323712e+03 22 -2.35294111e+03 3.67115875e+04 2.83508934e+04 23 1.13451009e+03 -8.47011877e+02 3.31067259e+02 24 2.41629252e+03 3.99342438e+03 1.37168491e+03 25 -3.72520676e+03 4.65724242e+03 2.31658930e+03 26 1.07234628e+03 9.47729622e+01 -1.62988343e+03 27 1.35848868e+03 -1.93679970e+03 1.25581009e+03 28 -1.83131078e+03 2.24821744e+03 1.58137501e+03 29 -3.38047684e+03 4.17991475e+03 1.21796633e+04 30 6.11518720e+03 1.58353930e+03 5.14045051e+03 31 3.75100279e+02 -1.33805030e+02 1.18789797e+02 32 -5.16509195e+02 3.91719852e+02 5.33862855e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mt (Configuration in file "config-T-Mt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 22606.750795112603 Forces: 1 -4.26161513e+03 -3.18253559e+03 -1.76381226e+02 2 2.70693467e+03 6.84029992e+03 -4.02426631e+03 3 -1.37421552e+02 -3.97888643e+03 5.34111761e+03 4 -3.45882903e+04 3.33826164e+02 -3.27643466e+04 5 1.82007511e+03 -2.85590658e+02 -1.42960542e+03 6 8.84258582e+02 -7.16479763e+02 5.81673126e+01 7 3.48936539e+03 -3.66569276e+04 -2.88510144e+04 8 -2.08398551e+03 -8.61078068e+03 -6.50757453e+03 9 -3.13700128e+02 2.01935802e+02 -2.22416872e+02 10 4.66711396e+02 1.01063700e+02 -5.15406046e+02 11 3.77740787e+03 1.51363135e+03 -1.50083441e+03 12 -1.93556529e+03 2.26465106e+03 1.70672947e+02 13 -1.02836416e+03 -2.27837926e+02 -7.09032359e+02 14 1.83437123e+03 1.34101233e+03 -3.11003556e+03 15 4.95183203e+03 -7.32861401e+02 -2.38467971e+03 16 -6.59384724e+03 3.58399438e+03 -5.48901209e+03 17 -2.58528620e+03 -2.89443523e+03 -4.80673565e+02 18 3.63432050e+04 -5.41999085e+03 2.93614169e+04 19 -7.94661457e+03 -2.26973879e+03 5.71059945e+03 20 -3.54110555e+02 4.81824548e+02 9.36239073e+02 21 4.88915893e+03 -2.62897631e+03 -4.96323712e+03 22 -2.35294111e+03 3.67115875e+04 2.83508934e+04 23 1.13451009e+03 -8.47011877e+02 3.31067259e+02 24 2.41629252e+03 3.99342438e+03 1.37168491e+03 25 -3.72520676e+03 4.65724242e+03 2.31658930e+03 26 1.07234628e+03 9.47729622e+01 -1.62988343e+03 27 1.35848868e+03 -1.93679970e+03 1.25581009e+03 28 -1.83131078e+03 2.24821744e+03 1.58137501e+03 29 -3.38047684e+03 4.17991475e+03 1.21796633e+04 30 6.11518720e+03 1.58353930e+03 5.14045051e+03 31 3.75100279e+02 -1.33805030e+02 1.18789797e+02 32 -5.16509195e+02 3.91719852e+02 5.33862855e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = N (Configuration in file "config-F-N.xyz") ----------------------------------------------------------------------------------------------------- Energy = -217.2189877524451 Forces: 1 2.18835067e+00 2.67376710e+00 2.65751149e+00 2 3.91284076e+00 8.20327503e+00 4.69815463e+00 3 3.78249677e+00 8.60587876e+00 6.24022465e+00 4 1.15604815e+01 5.08842871e+00 6.77498036e+00 5 -2.06090411e+00 8.21750905e+00 8.16934808e+00 6 -7.73327846e+00 5.06906429e+00 1.05580437e+01 7 -1.20577963e+01 1.05503405e+01 1.06527492e+01 8 6.33701937e+00 4.44254070e+00 8.17781619e+00 9 1.25257169e+01 -4.50562721e+00 9.26281682e+00 10 -8.61902624e-01 -1.25086462e+01 1.34756788e+01 11 8.27666977e+00 6.86747509e-01 8.20916956e+00 12 1.05780998e+01 -8.45802626e+00 -1.55285013e+00 13 -6.75204941e+00 -5.12042152e+00 1.11926974e+01 14 -3.46236221e+00 -3.97344233e+00 3.62140030e+00 15 -1.31628527e+01 -8.25213380e+00 -4.15707779e+00 16 -5.45569329e+00 -1.41774672e+01 6.26498800e+00 17 7.27178407e+00 6.57752493e+00 -2.91927301e+00 18 -9.00448883e+00 1.26061973e+01 -2.75262891e+00 19 -2.83706920e+00 7.48194338e+00 -6.01820228e+00 20 9.98711896e+00 2.35413322e+00 -1.34963822e+01 21 1.08406813e+01 1.79874896e+01 -1.05949618e+01 22 -2.16329347e+01 -9.41123641e+00 -7.50160033e-01 23 -6.04409286e+00 9.21759438e+00 -1.13072372e+01 24 8.48824684e+00 1.24389411e+01 -1.12992527e+01 25 1.90235238e+01 -1.32899410e+01 -1.31765220e+00 26 1.65250554e+01 -2.29329998e+01 3.76048049e+00 27 7.12032319e+00 8.25214487e+00 -1.83986665e+01 28 7.28709147e+00 -5.92606395e+00 -5.28649915e+00 29 -1.28775687e+01 6.20726177e+00 -4.04357159e+00 30 -1.81178248e+01 -1.19096279e+01 1.02918802e+01 31 -2.24659973e+01 7.04904962e+00 -1.33490801e+01 32 -1.17868498e+00 -2.32441983e+01 -1.67644441e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = N (Configuration in file "config-T-N.xyz") ----------------------------------------------------------------------------------------------------- Energy = -217.2189877524451 Forces: 1 2.18835067e+00 2.67376710e+00 2.65751149e+00 2 3.91284076e+00 8.20327503e+00 4.69815463e+00 3 3.78249677e+00 8.60587876e+00 6.24022465e+00 4 1.15604815e+01 5.08842871e+00 6.77498036e+00 5 -2.06090411e+00 8.21750905e+00 8.16934808e+00 6 -7.73327846e+00 5.06906429e+00 1.05580437e+01 7 -1.20577963e+01 1.05503405e+01 1.06527492e+01 8 6.33701937e+00 4.44254070e+00 8.17781619e+00 9 1.25257169e+01 -4.50562721e+00 9.26281682e+00 10 -8.61902624e-01 -1.25086462e+01 1.34756788e+01 11 8.27666977e+00 6.86747509e-01 8.20916956e+00 12 1.05780998e+01 -8.45802626e+00 -1.55285013e+00 13 -6.75204941e+00 -5.12042152e+00 1.11926974e+01 14 -3.46236221e+00 -3.97344233e+00 3.62140030e+00 15 -1.31628527e+01 -8.25213380e+00 -4.15707779e+00 16 -5.45569329e+00 -1.41774672e+01 6.26498800e+00 17 7.27178407e+00 6.57752493e+00 -2.91927301e+00 18 -9.00448883e+00 1.26061973e+01 -2.75262891e+00 19 -2.83706920e+00 7.48194338e+00 -6.01820228e+00 20 9.98711896e+00 2.35413322e+00 -1.34963822e+01 21 1.08406813e+01 1.79874896e+01 -1.05949618e+01 22 -2.16329347e+01 -9.41123641e+00 -7.50160033e-01 23 -6.04409286e+00 9.21759438e+00 -1.13072372e+01 24 8.48824684e+00 1.24389411e+01 -1.12992527e+01 25 1.90235238e+01 -1.32899410e+01 -1.31765220e+00 26 1.65250554e+01 -2.29329998e+01 3.76048049e+00 27 7.12032319e+00 8.25214487e+00 -1.83986665e+01 28 7.28709147e+00 -5.92606395e+00 -5.28649915e+00 29 -1.28775687e+01 6.20726177e+00 -4.04357159e+00 30 -1.81178248e+01 -1.19096279e+01 1.02918802e+01 31 -2.24659973e+01 7.04904962e+00 -1.33490801e+01 32 -1.17868498e+00 -2.32441983e+01 -1.67644441e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Na (Configuration in file "config-F-Na.xyz") ----------------------------------------------------------------------------------------------------- Energy = 84020.77484477033 Forces: 1 -2.66019020e+03 2.76229941e+01 -2.29912546e+03 2 -1.22365391e+04 1.04681430e+04 -4.68263352e+03 3 -2.23769237e+03 -2.87107927e+03 6.60351055e+03 4 -1.68752937e+03 -1.33363200e+02 -9.48842142e+02 5 9.82826675e+03 -1.27373495e+04 -5.50299100e+03 6 4.38437975e+04 -2.37929480e+04 -4.02566447e+04 7 5.23997523e+03 -2.61558215e+03 -2.64397481e+03 8 -1.08451897e+05 -8.72163975e+04 3.91093742e+04 9 -1.99012665e+04 -1.45969679e+04 -4.10380084e+03 10 1.58617890e+04 1.71860241e+04 -5.41548969e+03 11 3.67740750e+03 -4.18226893e+03 6.36015895e+03 12 -8.77742061e+03 4.70631896e+03 -7.60054330e+03 13 -1.47010667e+04 2.69854780e+04 -4.42043395e+04 14 3.53635152e+03 2.36440198e+03 -3.60044083e+03 15 9.74596458e+04 7.78432370e+04 3.39011526e+04 16 -3.91147277e+03 9.70688983e+03 1.88398956e+03 17 -1.86292233e+04 -2.97675638e+04 -2.09874949e+04 18 2.55894723e+04 -1.31268959e+02 -3.24189851e+04 19 -1.97865970e+02 -5.03842872e+03 3.75978938e+03 20 -1.57132742e+04 2.82786501e+04 4.62659002e+04 21 -2.75579237e+04 -9.89849828e+03 -4.26030469e+04 22 1.17429278e+03 -4.15934785e+03 -4.27497054e+03 23 2.47240224e+04 5.99008495e+03 4.67335704e+04 24 2.92397503e+04 -3.64357231e+04 9.45536540e+03 25 -4.69215654e+03 -6.63577060e+03 2.72464048e+03 26 9.40902893e+03 5.91883621e+03 3.81150808e+03 27 -2.65460022e+04 3.61502307e+04 2.15368722e+03 28 -5.95522549e+02 1.18230925e+03 1.85148203e+03 29 -9.74028842e+03 -1.75963532e+03 7.66126297e+03 30 5.18698038e+03 6.12661054e+03 -2.32366081e+02 31 1.04906871e+03 4.70595360e+03 7.59399534e+03 32 2.41748196e+03 4.33140197e+03 1.90630182e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Na (Configuration in file "config-T-Na.xyz") ----------------------------------------------------------------------------------------------------- Energy = 84020.77484477033 Forces: 1 -2.66019020e+03 2.76229941e+01 -2.29912546e+03 2 -1.22365391e+04 1.04681430e+04 -4.68263352e+03 3 -2.23769237e+03 -2.87107927e+03 6.60351055e+03 4 -1.68752937e+03 -1.33363200e+02 -9.48842142e+02 5 9.82826675e+03 -1.27373495e+04 -5.50299100e+03 6 4.38437975e+04 -2.37929480e+04 -4.02566447e+04 7 5.23997523e+03 -2.61558215e+03 -2.64397481e+03 8 -1.08451897e+05 -8.72163975e+04 3.91093742e+04 9 -1.99012665e+04 -1.45969679e+04 -4.10380084e+03 10 1.58617890e+04 1.71860241e+04 -5.41548969e+03 11 3.67740750e+03 -4.18226893e+03 6.36015895e+03 12 -8.77742061e+03 4.70631896e+03 -7.60054330e+03 13 -1.47010667e+04 2.69854780e+04 -4.42043395e+04 14 3.53635152e+03 2.36440198e+03 -3.60044083e+03 15 9.74596458e+04 7.78432370e+04 3.39011526e+04 16 -3.91147277e+03 9.70688983e+03 1.88398956e+03 17 -1.86292233e+04 -2.97675638e+04 -2.09874949e+04 18 2.55894723e+04 -1.31268959e+02 -3.24189851e+04 19 -1.97865970e+02 -5.03842872e+03 3.75978938e+03 20 -1.57132742e+04 2.82786501e+04 4.62659002e+04 21 -2.75579237e+04 -9.89849828e+03 -4.26030469e+04 22 1.17429278e+03 -4.15934785e+03 -4.27497054e+03 23 2.47240224e+04 5.99008495e+03 4.67335704e+04 24 2.92397503e+04 -3.64357231e+04 9.45536540e+03 25 -4.69215654e+03 -6.63577060e+03 2.72464048e+03 26 9.40902893e+03 5.91883621e+03 3.81150808e+03 27 -2.65460022e+04 3.61502307e+04 2.15368722e+03 28 -5.95522549e+02 1.18230925e+03 1.85148203e+03 29 -9.74028842e+03 -1.75963532e+03 7.66126297e+03 30 5.18698038e+03 6.12661054e+03 -2.32366081e+02 31 1.04906871e+03 4.70595360e+03 7.59399534e+03 32 2.41748196e+03 4.33140197e+03 1.90630182e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Nb (Configuration in file "config-F-Nb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 427603.2233668786 Forces: 1 -2.76108372e+04 -1.51457380e+04 -2.54826515e+04 2 -1.14698746e+03 1.63218531e+05 -1.31779969e+05 3 -9.82692122e+03 -1.69509405e+05 1.39450293e+05 4 -6.27101677e+04 1.08052618e+05 -9.02942166e+04 5 2.48767175e+04 -5.01763120e+04 -8.33407412e+04 6 7.17820458e+04 -7.45764145e+04 -4.65736724e+04 7 2.27558994e+04 -8.22694176e+04 -6.65579139e+04 8 -5.18082415e+03 8.78513742e+04 1.42860527e+04 9 -3.85411569e+03 -7.30610531e+03 -1.45492892e+04 10 -2.91360210e+04 5.27694712e+03 -4.04061274e+04 11 -3.12197045e+04 -1.73269880e+05 -7.74903330e+04 12 -1.53926072e+04 9.10863137e+04 -7.37792545e+04 13 -7.48424586e+05 -6.93453513e+04 -4.12868438e+05 14 1.98106851e+03 5.28779579e+03 -4.49120428e+03 15 6.94812449e+05 1.41202326e+05 4.47599671e+05 16 1.10631072e+05 3.43868300e+04 -2.77745967e+04 17 -2.28494030e+04 -1.69853852e+05 8.11535632e+04 18 1.20055340e+05 5.76745509e+04 -5.63194392e+04 19 6.02319759e+03 -8.88498023e+03 5.79971429e+03 20 -8.13191869e+04 2.39984126e+03 7.68424913e+04 21 -4.91568218e+03 -5.26971941e+04 4.76927668e+04 22 2.60413696e+04 8.26233177e+04 7.68086870e+04 23 4.43782821e+03 -4.41014701e+03 4.59309192e+03 24 2.76211897e+04 -3.65944990e+04 2.47574750e+04 25 -3.10324637e+04 -3.77054770e+05 -2.30269785e+05 26 -4.58389563e+04 1.53885587e+05 1.33340878e+05 27 -2.99462865e+04 3.50624457e+04 1.66882632e+04 28 1.75214230e+04 3.03062236e+05 3.22854991e+05 29 -4.40104573e+03 8.29625146e+03 -2.71277439e+04 30 2.08507362e+03 2.72972130e+04 -1.90490727e+04 31 2.42237307e+04 -1.88829690e+04 3.16195873e+04 32 -4.26098271e+01 3.31285610e+03 4.66692343e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Nb (Configuration in file "config-T-Nb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 427603.2233668786 Forces: 1 -2.76108372e+04 -1.51457380e+04 -2.54826515e+04 2 -1.14698746e+03 1.63218531e+05 -1.31779969e+05 3 -9.82692122e+03 -1.69509405e+05 1.39450293e+05 4 -6.27101677e+04 1.08052618e+05 -9.02942166e+04 5 2.48767175e+04 -5.01763120e+04 -8.33407412e+04 6 7.17820458e+04 -7.45764145e+04 -4.65736724e+04 7 2.27558994e+04 -8.22694176e+04 -6.65579139e+04 8 -5.18082415e+03 8.78513742e+04 1.42860527e+04 9 -3.85411569e+03 -7.30610531e+03 -1.45492892e+04 10 -2.91360210e+04 5.27694712e+03 -4.04061274e+04 11 -3.12197045e+04 -1.73269880e+05 -7.74903330e+04 12 -1.53926072e+04 9.10863137e+04 -7.37792545e+04 13 -7.48424586e+05 -6.93453513e+04 -4.12868438e+05 14 1.98106851e+03 5.28779579e+03 -4.49120428e+03 15 6.94812449e+05 1.41202326e+05 4.47599671e+05 16 1.10631072e+05 3.43868300e+04 -2.77745967e+04 17 -2.28494030e+04 -1.69853852e+05 8.11535632e+04 18 1.20055340e+05 5.76745509e+04 -5.63194392e+04 19 6.02319759e+03 -8.88498023e+03 5.79971429e+03 20 -8.13191869e+04 2.39984126e+03 7.68424913e+04 21 -4.91568218e+03 -5.26971941e+04 4.76927668e+04 22 2.60413696e+04 8.26233177e+04 7.68086870e+04 23 4.43782821e+03 -4.41014701e+03 4.59309192e+03 24 2.76211897e+04 -3.65944990e+04 2.47574750e+04 25 -3.10324637e+04 -3.77054770e+05 -2.30269785e+05 26 -4.58389563e+04 1.53885587e+05 1.33340878e+05 27 -2.99462865e+04 3.50624457e+04 1.66882632e+04 28 1.75214230e+04 3.03062236e+05 3.22854991e+05 29 -4.40104573e+03 8.29625146e+03 -2.71277439e+04 30 2.08507362e+03 2.72972130e+04 -1.90490727e+04 31 2.42237307e+04 -1.88829690e+04 3.16195873e+04 32 -4.26098271e+01 3.31285610e+03 4.66692343e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Nd (Configuration in file "config-F-Nd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 598064.418743906 Forces: 1 -1.05550822e+04 -1.99100755e+04 -1.53291369e+04 2 -3.99693158e+04 -1.37160972e+04 -5.79203345e+04 3 -1.36698573e+05 -1.28706003e+05 -3.90985277e+02 4 -1.97509377e+05 -1.97321561e+05 6.26002040e+04 5 6.49786360e+03 -9.43302940e+04 -5.22777024e+04 6 3.76289681e+04 3.53302566e+04 -3.80237579e+04 7 5.77496816e+04 -6.02988216e+04 -2.73716274e+04 8 8.60997792e+04 1.58911479e+05 2.02871323e+04 9 -1.63384077e+05 1.70565486e+04 -1.71912501e+05 10 -1.18965587e+05 1.62862451e+05 -6.19395395e+04 11 3.00271458e+05 1.44211744e+05 7.02133366e+04 12 -2.24306197e+04 1.37371191e+05 -1.05156668e+04 13 1.46930257e+05 -1.51070422e+05 9.42075162e+03 14 5.50270676e+04 4.64235380e+04 -8.67481088e+04 15 1.75230303e+04 -3.99828962e+04 5.25502791e+04 16 -4.47767586e+04 4.70630985e+04 5.84152184e+04 17 -5.42412211e+04 -1.50943912e+04 -5.60129669e+04 18 -2.06575566e+04 -1.25502174e+05 -1.12477586e+05 19 4.05711656e+04 -3.84835946e+02 7.07501690e+04 20 -2.88694998e+04 -1.24151764e+04 1.63437598e+04 21 -3.19040901e+03 -4.01392821e+04 1.92055253e+04 22 4.19189836e+04 4.57634374e+04 -4.68750062e+04 23 2.39191537e+04 -4.96291544e+04 5.62604357e+04 24 -2.53130649e+05 -3.11299915e+05 1.44483877e+05 25 -1.17452200e+05 -1.71241579e+05 2.37905493e+04 26 -1.69093527e+04 1.63528113e+05 -1.15900134e+05 27 -5.00842210e+04 6.78589954e+04 2.03045549e+05 28 -8.50028319e+04 1.82001039e+04 6.43670341e+04 29 -1.12233689e+05 -2.01983795e+04 -2.89103346e+05 30 3.19630352e+04 2.22247170e+04 -6.62544736e+03 31 4.35149397e+05 2.90311492e+05 1.00036129e+05 32 1.94811180e+05 9.41238928e+04 1.77653896e+05 MONOATOMIC STRUCTURE (pbc=True)-- Species = Nd (Configuration in file "config-T-Nd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 598064.418743906 Forces: 1 -1.05550822e+04 -1.99100755e+04 -1.53291369e+04 2 -3.99693158e+04 -1.37160972e+04 -5.79203345e+04 3 -1.36698573e+05 -1.28706003e+05 -3.90985277e+02 4 -1.97509377e+05 -1.97321561e+05 6.26002040e+04 5 6.49786360e+03 -9.43302940e+04 -5.22777024e+04 6 3.76289681e+04 3.53302566e+04 -3.80237579e+04 7 5.77496816e+04 -6.02988216e+04 -2.73716274e+04 8 8.60997792e+04 1.58911479e+05 2.02871323e+04 9 -1.63384077e+05 1.70565486e+04 -1.71912501e+05 10 -1.18965587e+05 1.62862451e+05 -6.19395395e+04 11 3.00271458e+05 1.44211744e+05 7.02133366e+04 12 -2.24306197e+04 1.37371191e+05 -1.05156668e+04 13 1.46930257e+05 -1.51070422e+05 9.42075162e+03 14 5.50270676e+04 4.64235380e+04 -8.67481088e+04 15 1.75230303e+04 -3.99828962e+04 5.25502791e+04 16 -4.47767586e+04 4.70630985e+04 5.84152184e+04 17 -5.42412211e+04 -1.50943912e+04 -5.60129669e+04 18 -2.06575566e+04 -1.25502174e+05 -1.12477586e+05 19 4.05711656e+04 -3.84835946e+02 7.07501690e+04 20 -2.88694998e+04 -1.24151764e+04 1.63437598e+04 21 -3.19040901e+03 -4.01392821e+04 1.92055253e+04 22 4.19189836e+04 4.57634374e+04 -4.68750062e+04 23 2.39191537e+04 -4.96291544e+04 5.62604357e+04 24 -2.53130649e+05 -3.11299915e+05 1.44483877e+05 25 -1.17452200e+05 -1.71241579e+05 2.37905493e+04 26 -1.69093527e+04 1.63528113e+05 -1.15900134e+05 27 -5.00842210e+04 6.78589954e+04 2.03045549e+05 28 -8.50028319e+04 1.82001039e+04 6.43670341e+04 29 -1.12233689e+05 -2.01983795e+04 -2.89103346e+05 30 3.19630352e+04 2.22247170e+04 -6.62544736e+03 31 4.35149397e+05 2.90311492e+05 1.00036129e+05 32 1.94811180e+05 9.41238928e+04 1.77653896e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ne (Configuration in file "config-F-Ne.xyz") ----------------------------------------------------------------------------------------------------- Energy = 494.84468648025285 Forces: 1 -6.99578701e+00 -5.63805575e+00 -4.51877003e+00 2 -5.96206756e+01 1.43924320e+02 -8.25826124e+01 3 7.34916665e+01 -1.40550239e+02 6.41189885e+01 4 -1.39385856e+01 -4.14589252e-02 1.69506361e+01 5 -1.09726119e+03 -2.76591959e+03 -5.50094812e+02 6 -6.07953232e+03 5.43143326e+03 -2.07767893e+03 7 7.17668588e+03 -2.66589850e+03 2.62748185e+03 8 1.50954577e+02 -5.34028676e+01 2.61552702e+01 9 -2.01173588e+02 -3.70031797e+02 -3.57278989e+02 10 2.55733498e+01 3.50790584e+00 -5.14977881e+00 11 -1.49106382e+02 5.10964373e+01 -3.79202901e+01 12 1.75086528e+02 3.67515735e+02 3.62774952e+02 13 4.68003207e-01 -9.17369974e-01 -6.93116118e-01 14 -2.51253690e+00 1.45730945e+01 -6.85554808e+00 15 3.05487364e+00 -1.41338274e+01 6.17378388e+00 16 -3.78399543e+02 1.04041482e+02 -1.08070400e+02 17 -5.71282362e+00 -7.24120590e-01 -3.32003952e+00 18 -3.36432505e+00 2.87505792e+00 5.22962723e+00 19 7.46199237e+00 -4.52865745e+00 3.31024868e+00 20 -1.91456818e+00 5.19501572e+00 1.48710642e-01 21 1.04942513e+01 -5.76932808e-01 7.56389793e-01 22 1.30450352e+00 -1.22296438e+00 2.31129043e-02 23 -1.77557296e-02 1.81321604e-03 4.52839531e-03 24 -1.39561667e-01 -5.17107477e+00 5.03157879e+00 25 1.15254308e+00 -2.00004574e+01 -1.44631263e+01 26 -9.19011468e-01 1.02206199e-01 6.90016954e-01 27 -3.80828425e+00 -4.12165255e-01 2.04391280e+00 28 -1.13358347e+00 1.99855281e+01 1.44304950e+01 29 -2.50910400e-01 6.46205171e+00 4.27272211e+00 30 3.79231713e+02 -1.03982317e+02 1.07475138e+02 31 2.04615112e-01 3.76787298e-01 6.22918632e-01 32 6.36946835e-01 2.06170623e+00 9.31521892e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ne (Configuration in file "config-T-Ne.xyz") ----------------------------------------------------------------------------------------------------- Energy = 494.84468648025296 Forces: 1 -6.99578701e+00 -5.63805575e+00 -4.51877003e+00 2 -5.96206756e+01 1.43924320e+02 -8.25826124e+01 3 7.34916665e+01 -1.40550239e+02 6.41189885e+01 4 -1.39385856e+01 -4.14589252e-02 1.69506361e+01 5 -1.09726119e+03 -2.76591959e+03 -5.50094812e+02 6 -6.07953232e+03 5.43143326e+03 -2.07767893e+03 7 7.17668588e+03 -2.66589850e+03 2.62748185e+03 8 1.50954577e+02 -5.34028676e+01 2.61552702e+01 9 -2.01173588e+02 -3.70031797e+02 -3.57278989e+02 10 2.55733498e+01 3.50790584e+00 -5.14977881e+00 11 -1.49106382e+02 5.10964373e+01 -3.79202901e+01 12 1.75086528e+02 3.67515735e+02 3.62774952e+02 13 4.68003207e-01 -9.17369974e-01 -6.93116118e-01 14 -2.51253690e+00 1.45730945e+01 -6.85554808e+00 15 3.05487364e+00 -1.41338274e+01 6.17378388e+00 16 -3.78399543e+02 1.04041482e+02 -1.08070400e+02 17 -5.71282362e+00 -7.24120590e-01 -3.32003952e+00 18 -3.36432505e+00 2.87505792e+00 5.22962723e+00 19 7.46199237e+00 -4.52865745e+00 3.31024868e+00 20 -1.91456818e+00 5.19501572e+00 1.48710642e-01 21 1.04942513e+01 -5.76932808e-01 7.56389793e-01 22 1.30450352e+00 -1.22296438e+00 2.31129043e-02 23 -1.77557296e-02 1.81321604e-03 4.52839531e-03 24 -1.39561667e-01 -5.17107477e+00 5.03157879e+00 25 1.15254308e+00 -2.00004574e+01 -1.44631263e+01 26 -9.19011468e-01 1.02206199e-01 6.90016954e-01 27 -3.80828425e+00 -4.12165255e-01 2.04391280e+00 28 -1.13358347e+00 1.99855281e+01 1.44304950e+01 29 -2.50910400e-01 6.46205171e+00 4.27272211e+00 30 3.79231713e+02 -1.03982317e+02 1.07475138e+02 31 2.04615112e-01 3.76787298e-01 6.22918632e-01 32 6.36946835e-01 2.06170623e+00 9.31521892e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Nh (Configuration in file "config-F-Nh.xyz") ----------------------------------------------------------------------------------------------------- Energy = 5567.666792133857 Forces: 1 -2.27758100e+03 -2.27107766e+03 4.40652742e+01 2 2.51548224e+03 2.05999720e+03 -6.83139436e+02 3 -1.55399124e+03 -3.45414378e+02 -1.30103964e+03 4 -4.14869988e+02 4.73096366e+02 2.91086486e+02 5 -1.23263968e+03 1.50525912e+02 -1.23763474e+03 6 4.86493131e+02 -2.36739041e+02 -1.22522307e+02 7 1.19273754e+03 -3.89876093e+02 1.18572854e+03 8 1.49428712e+03 -9.01488562e+02 -2.07759595e+02 9 -1.91365139e+03 -2.00671791e+03 3.86393471e+01 10 1.88970378e+03 2.02316169e+03 -1.82780077e+02 11 -1.07849776e+03 1.23104372e+03 9.38437411e+01 12 -4.93422437e+03 7.76497352e+03 -8.46686493e+03 13 -4.15189874e+02 9.63995294e+01 -4.75882890e+02 14 2.68242009e+02 1.92559635e+02 -1.87187615e+02 15 2.53374683e+02 5.04985470e+02 -6.30806254e+02 16 -1.32425858e+02 4.28151697e+02 2.76992750e+02 17 -1.69550008e+02 -2.18491381e+02 2.93042777e+02 18 -5.97555215e+02 5.29543445e+02 -1.79148172e+02 19 -1.84442720e+02 -3.64907322e+02 3.73860135e+02 20 -5.17131991e+03 -2.95947309e+03 9.53842567e+01 21 1.58331387e+03 -9.58227950e+02 9.11919515e+02 22 1.76235502e+03 -2.10436162e+03 -1.05082134e+02 23 3.37970029e+01 -3.71597776e+01 7.24109296e+00 24 2.43234885e+02 -5.60757060e+02 1.01967172e+03 25 4.15420061e+03 -8.09132485e+03 8.18263502e+03 26 5.45189563e+02 4.88845022e+02 3.93296627e+01 27 5.15019600e+03 2.96202199e+03 2.79155568e+02 28 -7.32883499e+01 1.38051592e+02 1.71609529e+02 29 -1.90702243e+03 1.88881200e+03 -7.66090886e+01 30 3.76142070e+02 4.87602081e+02 -3.31405131e+02 31 4.14485514e+02 -1.71883773e+02 5.83855339e+02 32 -3.06985252e+02 1.98129588e+02 2.99801263e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Nh (Configuration in file "config-T-Nh.xyz") ----------------------------------------------------------------------------------------------------- Energy = 5567.666792133857 Forces: 1 -2.27758100e+03 -2.27107766e+03 4.40652742e+01 2 2.51548224e+03 2.05999720e+03 -6.83139436e+02 3 -1.55399124e+03 -3.45414378e+02 -1.30103964e+03 4 -4.14869988e+02 4.73096366e+02 2.91086486e+02 5 -1.23263968e+03 1.50525912e+02 -1.23763474e+03 6 4.86493131e+02 -2.36739041e+02 -1.22522307e+02 7 1.19273754e+03 -3.89876093e+02 1.18572854e+03 8 1.49428712e+03 -9.01488562e+02 -2.07759595e+02 9 -1.91365139e+03 -2.00671791e+03 3.86393471e+01 10 1.88970378e+03 2.02316169e+03 -1.82780077e+02 11 -1.07849776e+03 1.23104372e+03 9.38437411e+01 12 -4.93422437e+03 7.76497352e+03 -8.46686493e+03 13 -4.15189874e+02 9.63995294e+01 -4.75882890e+02 14 2.68242009e+02 1.92559635e+02 -1.87187615e+02 15 2.53374683e+02 5.04985470e+02 -6.30806254e+02 16 -1.32425858e+02 4.28151697e+02 2.76992750e+02 17 -1.69550008e+02 -2.18491381e+02 2.93042777e+02 18 -5.97555215e+02 5.29543445e+02 -1.79148172e+02 19 -1.84442720e+02 -3.64907322e+02 3.73860135e+02 20 -5.17131991e+03 -2.95947309e+03 9.53842567e+01 21 1.58331387e+03 -9.58227950e+02 9.11919515e+02 22 1.76235502e+03 -2.10436162e+03 -1.05082134e+02 23 3.37970029e+01 -3.71597776e+01 7.24109296e+00 24 2.43234885e+02 -5.60757060e+02 1.01967172e+03 25 4.15420061e+03 -8.09132485e+03 8.18263502e+03 26 5.45189563e+02 4.88845022e+02 3.93296627e+01 27 5.15019600e+03 2.96202199e+03 2.79155568e+02 28 -7.32883499e+01 1.38051592e+02 1.71609529e+02 29 -1.90702243e+03 1.88881200e+03 -7.66090886e+01 30 3.76142070e+02 4.87602081e+02 -3.31405131e+02 31 4.14485514e+02 -1.71883773e+02 5.83855339e+02 32 -3.06985252e+02 1.98129588e+02 2.99801263e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ni (Configuration in file "config-F-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = 3903.358374500659 Forces: 1 -2.59303136e+02 5.44911757e+01 -2.54218553e+02 2 -5.32003826e+02 -3.17408367e+02 -1.01105374e+03 3 -1.81113829e+02 -1.13645377e+02 6.24343182e+02 4 -8.21753388e+01 -9.28094854e+02 -2.40467973e+03 5 6.02004117e+02 -5.11431455e+02 -4.15567441e+02 6 1.12017270e+02 -2.64590661e+02 -5.15265011e+02 7 4.85001660e+01 -1.16876920e+03 -9.19837973e+02 8 5.26337882e+01 1.05402845e+01 4.92625891e+02 9 -6.87498945e+02 8.00194594e+01 -6.40183815e+02 10 -4.72100858e+02 7.23867949e+02 -1.84117030e+02 11 -3.40386520e+03 -1.42198249e+03 4.53252115e+03 12 -2.89317915e+02 6.69882190e+01 -1.90777942e+02 13 3.12190853e+03 -8.91432520e+02 -5.76795002e+03 14 9.28122034e+01 2.04501653e+01 -1.01917559e+02 15 1.56822618e+02 3.72554491e+02 3.18052385e+02 16 1.23053607e+03 2.46816458e+03 2.55561719e+03 17 -1.34230503e+03 -2.94090763e+03 -1.73122630e+03 18 1.33556262e+03 4.49672603e+02 -2.26956111e+03 19 1.22788833e+02 -1.30688607e+03 1.42050437e+03 20 -7.37496000e+02 1.39928055e+03 2.67227626e+03 21 4.31595573e+02 -3.30826768e+02 -7.25947072e+02 22 4.09419147e+02 9.39724426e+02 7.69118528e+02 23 5.49383045e+02 -6.96114573e+02 1.26727886e+02 24 -5.29058956e+02 7.06132401e+02 5.56304232e+02 25 -3.08460843e+02 1.77813549e+03 1.51058788e+03 26 2.76953296e+02 1.21985116e+01 1.71642251e+02 27 2.58349783e+02 1.52596139e+03 1.41922810e+03 28 -8.02621287e+01 7.52146067e+01 5.73203988e+01 29 2.79392438e+01 1.71483799e+02 -1.69009296e+02 30 1.97187157e+01 3.47105647e+02 -4.29228773e+02 31 4.28486357e+01 -3.34308743e+02 4.68583824e+02 32 1.31683650e+01 2.44129715e+01 3.50878449e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = 3903.358374500659 Forces: 1 -2.59303136e+02 5.44911757e+01 -2.54218553e+02 2 -5.32003826e+02 -3.17408367e+02 -1.01105374e+03 3 -1.81113829e+02 -1.13645377e+02 6.24343182e+02 4 -8.21753388e+01 -9.28094854e+02 -2.40467973e+03 5 6.02004117e+02 -5.11431455e+02 -4.15567441e+02 6 1.12017270e+02 -2.64590661e+02 -5.15265011e+02 7 4.85001660e+01 -1.16876920e+03 -9.19837973e+02 8 5.26337882e+01 1.05402845e+01 4.92625891e+02 9 -6.87498945e+02 8.00194594e+01 -6.40183815e+02 10 -4.72100858e+02 7.23867949e+02 -1.84117030e+02 11 -3.40386520e+03 -1.42198249e+03 4.53252115e+03 12 -2.89317915e+02 6.69882190e+01 -1.90777942e+02 13 3.12190853e+03 -8.91432520e+02 -5.76795002e+03 14 9.28122034e+01 2.04501653e+01 -1.01917559e+02 15 1.56822618e+02 3.72554491e+02 3.18052385e+02 16 1.23053607e+03 2.46816458e+03 2.55561719e+03 17 -1.34230503e+03 -2.94090763e+03 -1.73122630e+03 18 1.33556262e+03 4.49672603e+02 -2.26956111e+03 19 1.22788833e+02 -1.30688607e+03 1.42050437e+03 20 -7.37496000e+02 1.39928055e+03 2.67227626e+03 21 4.31595573e+02 -3.30826768e+02 -7.25947072e+02 22 4.09419147e+02 9.39724426e+02 7.69118528e+02 23 5.49383045e+02 -6.96114573e+02 1.26727886e+02 24 -5.29058956e+02 7.06132401e+02 5.56304232e+02 25 -3.08460843e+02 1.77813549e+03 1.51058788e+03 26 2.76953296e+02 1.21985116e+01 1.71642251e+02 27 2.58349783e+02 1.52596139e+03 1.41922810e+03 28 -8.02621287e+01 7.52146067e+01 5.73203988e+01 29 2.79392438e+01 1.71483799e+02 -1.69009296e+02 30 1.97187157e+01 3.47105647e+02 -4.29228773e+02 31 4.28486357e+01 -3.34308743e+02 4.68583824e+02 32 1.31683650e+01 2.44129715e+01 3.50878449e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = No (Configuration in file "config-F-No.xyz") ----------------------------------------------------------------------------------------------------- Energy = 14811.133063680307 Forces: 1 -1.31874322e+02 -1.18446227e+02 -1.07399648e+02 2 -3.04582134e+03 3.09555477e+03 -1.35731221e+02 3 1.82355392e+02 -3.54625414e+02 -4.80173827e+02 4 -8.49368446e+02 -4.42249771e+02 -1.04410981e+03 5 2.94627582e+03 -3.65834461e+03 -1.00870904e+03 6 1.91603206e+03 -1.87194736e+03 -1.72188566e+03 7 7.46156814e+02 -6.63979304e+02 -1.47120463e+02 8 -2.27013658e+03 -1.96573609e+02 -9.82018873e+02 9 -2.17014229e+02 -3.27363609e+02 -6.16835324e+02 10 -4.09898838e+03 3.66330189e+03 -1.08197238e+03 11 -1.62409154e+03 5.94711735e+02 -3.08286300e+03 12 -8.22932104e+02 3.14245389e+03 -3.03582686e+03 13 8.27178474e+02 -3.12060269e+03 -1.06357393e+03 14 1.27875902e+03 1.16662267e+03 -7.94741670e+02 15 9.62754365e+02 4.13556848e+02 1.58976599e+03 16 4.12212471e+02 1.37695613e+03 1.71453368e+03 17 -8.78164729e+02 -8.34042643e+02 5.99110754e+02 18 8.21033821e+03 -1.64606457e+03 -1.01666845e+04 19 -4.05598650e+03 -5.54660656e+03 2.42253411e+03 20 -1.31730080e+04 -2.08907238e+03 8.64468080e+03 21 -6.61642992e+03 -1.16474132e+03 -5.71535694e+03 22 2.17288705e+03 3.18614469e+02 1.79908011e+03 23 7.06698919e+03 9.12234263e+01 5.92741596e+03 24 6.85049496e+03 1.31094646e+03 1.71035631e+03 25 -8.98314130e+02 -2.89003552e+03 3.20534034e+03 26 1.07857665e+03 1.37492841e+03 -4.03815065e+02 27 1.20772422e+03 4.30178508e+03 2.64493800e+03 28 -5.37825951e+02 2.92992113e+02 7.91146460e+02 29 2.15804444e+03 2.44227050e+03 -9.54485161e+02 30 1.81423703e+03 2.61306242e+03 -3.00183121e+03 31 2.22457265e+03 -2.83742878e+03 2.01777808e+03 32 -2.83563270e+03 1.56314358e+03 2.47845394e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = No (Configuration in file "config-T-No.xyz") ----------------------------------------------------------------------------------------------------- Energy = 14811.133063680307 Forces: 1 -1.31874322e+02 -1.18446227e+02 -1.07399648e+02 2 -3.04582134e+03 3.09555477e+03 -1.35731221e+02 3 1.82355392e+02 -3.54625414e+02 -4.80173827e+02 4 -8.49368446e+02 -4.42249771e+02 -1.04410981e+03 5 2.94627582e+03 -3.65834461e+03 -1.00870904e+03 6 1.91603206e+03 -1.87194736e+03 -1.72188566e+03 7 7.46156814e+02 -6.63979304e+02 -1.47120463e+02 8 -2.27013658e+03 -1.96573609e+02 -9.82018873e+02 9 -2.17014229e+02 -3.27363609e+02 -6.16835324e+02 10 -4.09898838e+03 3.66330189e+03 -1.08197238e+03 11 -1.62409154e+03 5.94711735e+02 -3.08286300e+03 12 -8.22932104e+02 3.14245389e+03 -3.03582686e+03 13 8.27178474e+02 -3.12060269e+03 -1.06357393e+03 14 1.27875902e+03 1.16662267e+03 -7.94741670e+02 15 9.62754365e+02 4.13556848e+02 1.58976599e+03 16 4.12212471e+02 1.37695613e+03 1.71453368e+03 17 -8.78164729e+02 -8.34042643e+02 5.99110754e+02 18 8.21033821e+03 -1.64606457e+03 -1.01666845e+04 19 -4.05598650e+03 -5.54660656e+03 2.42253411e+03 20 -1.31730080e+04 -2.08907238e+03 8.64468080e+03 21 -6.61642992e+03 -1.16474132e+03 -5.71535694e+03 22 2.17288705e+03 3.18614469e+02 1.79908011e+03 23 7.06698919e+03 9.12234263e+01 5.92741596e+03 24 6.85049496e+03 1.31094646e+03 1.71035631e+03 25 -8.98314130e+02 -2.89003552e+03 3.20534034e+03 26 1.07857665e+03 1.37492841e+03 -4.03815065e+02 27 1.20772422e+03 4.30178508e+03 2.64493800e+03 28 -5.37825951e+02 2.92992113e+02 7.91146460e+02 29 2.15804444e+03 2.44227050e+03 -9.54485161e+02 30 1.81423703e+03 2.61306242e+03 -3.00183121e+03 31 2.22457265e+03 -2.83742878e+03 2.01777808e+03 32 -2.83563270e+03 1.56314358e+03 2.47845394e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Np (Configuration in file "config-F-Np.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1028865.0207854077 Forces: 1 -2.57035971e+04 -6.99402311e+04 -4.57353702e+04 2 -1.00566789e+05 9.14186606e+04 -2.08435070e+04 3 -6.27830419e+04 -2.13045030e+05 -1.93208286e+05 4 -3.25874329e+04 3.66005250e+04 2.86139241e+04 5 9.08265979e+04 -9.82322516e+04 -3.76324152e+04 6 1.43905837e+05 -1.10510023e+05 -5.19454737e+04 7 4.21566076e+04 -7.95197604e+04 -7.21078882e+04 8 1.47390833e+05 2.59707881e+05 -3.03616705e+05 9 -5.27672933e+05 -3.67372007e+05 -1.00108560e+05 10 4.95737248e+05 5.44813683e+05 -1.82927185e+05 11 7.31132493e+04 -2.30874453e+05 1.80240733e+05 12 -2.59782859e+05 8.26236283e+04 -1.79249518e+05 13 -3.51146430e+05 1.79579594e+04 -2.49793362e+05 14 4.07905745e+04 5.44235916e+04 -4.73772472e+04 15 4.44530281e+05 -2.35286009e+05 1.98012943e+05 16 -5.28464003e+05 2.33062067e+05 -3.28799651e+05 17 -8.99671276e+04 -2.40828444e+05 -1.33946373e+05 18 -1.47356627e+05 2.24514140e+05 1.54726240e+05 19 1.37512717e+04 -2.37880085e+04 2.55476181e+04 20 -8.43796616e+04 1.76282740e+05 2.66694205e+05 21 1.33283411e+05 -3.18586072e+05 2.79830041e+05 22 7.00657900e+04 5.55654446e+04 5.24573984e+04 23 6.68826911e+03 -1.10394974e+04 9.54358330e+03 24 3.41230182e+04 -2.63761448e+05 1.81915241e+05 25 -5.21131103e+04 -8.41635309e+04 2.10761788e+04 26 2.10156838e+05 1.08633321e+05 1.81681052e+05 27 -4.76802995e+04 -2.44085355e+04 8.06156573e+04 28 -4.78183537e+04 6.99331310e+04 5.86312223e+04 29 3.32523620e+03 -3.11770520e+05 -6.57706958e+05 30 3.81168368e+05 1.81575255e+05 3.60985922e+05 31 8.68284752e+04 -1.79072945e+04 4.01793970e+04 32 -5.98196395e+04 5.63921088e+05 4.84247143e+05 MONOATOMIC STRUCTURE (pbc=True)-- Species = Np (Configuration in file "config-T-Np.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1028865.0207854077 Forces: 1 -2.57035971e+04 -6.99402311e+04 -4.57353702e+04 2 -1.00566789e+05 9.14186606e+04 -2.08435070e+04 3 -6.27830419e+04 -2.13045030e+05 -1.93208286e+05 4 -3.25874329e+04 3.66005250e+04 2.86139241e+04 5 9.08265979e+04 -9.82322516e+04 -3.76324152e+04 6 1.43905837e+05 -1.10510023e+05 -5.19454737e+04 7 4.21566076e+04 -7.95197604e+04 -7.21078882e+04 8 1.47390833e+05 2.59707881e+05 -3.03616705e+05 9 -5.27672933e+05 -3.67372007e+05 -1.00108560e+05 10 4.95737248e+05 5.44813683e+05 -1.82927185e+05 11 7.31132493e+04 -2.30874453e+05 1.80240733e+05 12 -2.59782859e+05 8.26236283e+04 -1.79249518e+05 13 -3.51146430e+05 1.79579594e+04 -2.49793362e+05 14 4.07905745e+04 5.44235916e+04 -4.73772472e+04 15 4.44530281e+05 -2.35286009e+05 1.98012943e+05 16 -5.28464003e+05 2.33062067e+05 -3.28799651e+05 17 -8.99671276e+04 -2.40828444e+05 -1.33946373e+05 18 -1.47356627e+05 2.24514140e+05 1.54726240e+05 19 1.37512717e+04 -2.37880085e+04 2.55476181e+04 20 -8.43796616e+04 1.76282740e+05 2.66694205e+05 21 1.33283411e+05 -3.18586072e+05 2.79830041e+05 22 7.00657900e+04 5.55654446e+04 5.24573984e+04 23 6.68826911e+03 -1.10394974e+04 9.54358330e+03 24 3.41230182e+04 -2.63761448e+05 1.81915241e+05 25 -5.21131103e+04 -8.41635309e+04 2.10761788e+04 26 2.10156838e+05 1.08633321e+05 1.81681052e+05 27 -4.76802995e+04 -2.44085355e+04 8.06156573e+04 28 -4.78183537e+04 6.99331310e+04 5.86312223e+04 29 3.32523620e+03 -3.11770520e+05 -6.57706958e+05 30 3.81168368e+05 1.81575255e+05 3.60985922e+05 31 8.68284752e+04 -1.79072945e+04 4.01793970e+04 32 -5.98196395e+04 5.63921088e+05 4.84247143e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = O (Configuration in file "config-F-O.xyz") ----------------------------------------------------------------------------------------------------- Energy = -94.57345712909098 Forces: 1 1.83175322e+00 1.76529141e+00 1.10857930e+00 2 5.07160849e+00 -5.00876466e+00 4.12612932e+00 3 5.48067135e+00 3.25845607e+00 1.87028827e+00 4 3.59258644e+00 1.18508122e+00 1.64398102e+00 5 -5.82760355e+00 6.63980228e+00 5.92411835e+00 6 -6.06723891e+00 2.47469123e+00 6.35293157e+00 7 -1.93633196e+00 3.10311904e+00 1.03075641e-01 8 4.60345050e+00 1.16454724e+01 -6.76163836e+00 9 3.49048644e+00 3.30370673e+00 5.13810317e+00 10 8.29363052e-01 -6.58308824e+00 7.03418670e+00 11 7.33555869e+00 4.78133350e+00 -4.92681794e+00 12 3.82781511e+00 -4.00026237e+00 -2.60539659e+00 13 2.85898823e+00 -2.58932180e+00 1.54763345e+01 14 -2.16805534e+00 -1.92373727e+00 2.40966521e+00 15 -1.27437769e+01 -6.56414082e+00 -4.01359238e+00 16 -5.01176999e+00 -1.12507841e+01 -9.00973626e-01 17 3.68567341e+00 3.16897825e+00 -2.19496495e-01 18 -4.36589666e+00 5.49682052e+00 6.35704472e+00 19 -4.65597596e+00 7.70015881e+00 -3.50625169e+00 20 1.06528857e+01 -1.30102966e-01 -4.68092816e+00 21 -4.41723929e+00 5.48958104e+00 -5.25187112e+00 22 -5.67119424e+00 -5.01154120e-01 3.46975800e-01 23 -4.39971863e+00 5.96621999e+00 -2.62241860e+00 24 3.14074343e+00 -3.74195343e+00 -4.81215577e+00 25 9.24365553e+00 -5.88009842e-01 5.07765654e+00 26 -4.66250812e+00 -6.07378770e+00 4.70146351e+00 27 -5.59339191e+00 -7.48269879e+00 -1.19086877e+01 28 7.02993495e+00 -4.21072008e+00 -7.16741224e+00 29 4.86015003e+00 4.46836759e+00 -1.21116558e+00 30 -9.37394931e+00 -8.04675210e+00 1.56411094e+00 31 -3.48792641e+00 1.65956626e+00 -4.15613503e+00 32 2.84725258e+00 -3.41136811e+00 -4.48970329e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = O (Configuration in file "config-T-O.xyz") ----------------------------------------------------------------------------------------------------- Energy = -94.57345712909098 Forces: 1 1.83175322e+00 1.76529141e+00 1.10857930e+00 2 5.07160849e+00 -5.00876466e+00 4.12612932e+00 3 5.48067135e+00 3.25845607e+00 1.87028827e+00 4 3.59258644e+00 1.18508122e+00 1.64398102e+00 5 -5.82760355e+00 6.63980228e+00 5.92411835e+00 6 -6.06723891e+00 2.47469123e+00 6.35293157e+00 7 -1.93633196e+00 3.10311904e+00 1.03075641e-01 8 4.60345050e+00 1.16454724e+01 -6.76163836e+00 9 3.49048644e+00 3.30370673e+00 5.13810317e+00 10 8.29363052e-01 -6.58308824e+00 7.03418670e+00 11 7.33555869e+00 4.78133350e+00 -4.92681794e+00 12 3.82781511e+00 -4.00026237e+00 -2.60539659e+00 13 2.85898823e+00 -2.58932180e+00 1.54763345e+01 14 -2.16805534e+00 -1.92373727e+00 2.40966521e+00 15 -1.27437769e+01 -6.56414082e+00 -4.01359238e+00 16 -5.01176999e+00 -1.12507841e+01 -9.00973626e-01 17 3.68567341e+00 3.16897825e+00 -2.19496495e-01 18 -4.36589666e+00 5.49682052e+00 6.35704472e+00 19 -4.65597596e+00 7.70015881e+00 -3.50625169e+00 20 1.06528857e+01 -1.30102966e-01 -4.68092816e+00 21 -4.41723929e+00 5.48958104e+00 -5.25187112e+00 22 -5.67119424e+00 -5.01154120e-01 3.46975800e-01 23 -4.39971863e+00 5.96621999e+00 -2.62241860e+00 24 3.14074343e+00 -3.74195343e+00 -4.81215577e+00 25 9.24365553e+00 -5.88009842e-01 5.07765654e+00 26 -4.66250812e+00 -6.07378770e+00 4.70146351e+00 27 -5.59339191e+00 -7.48269879e+00 -1.19086877e+01 28 7.02993495e+00 -4.21072008e+00 -7.16741224e+00 29 4.86015003e+00 4.46836759e+00 -1.21116558e+00 30 -9.37394931e+00 -8.04675210e+00 1.56411094e+00 31 -3.48792641e+00 1.65956626e+00 -4.15613503e+00 32 2.84725258e+00 -3.41136811e+00 -4.48970329e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Og (Configuration in file "config-F-Og.xyz") ----------------------------------------------------------------------------------------------------- Energy = 621.390544983743 Forces: 1 -1.24156890e+02 -1.09601315e+02 2.73051437e+01 2 8.52459488e+01 1.04985789e+02 -7.41286606e+01 3 -2.27527475e+01 -2.20583406e+01 7.87596508e+01 4 -4.72884749e+01 -1.77096528e+01 -1.53444783e+02 5 4.60946409e+01 -2.86006129e+01 -7.94092526e+01 6 2.80293408e+01 6.78282558e+01 -6.53517193e+01 7 -3.01882288e+00 -7.70595813e+01 5.89344492e+01 8 1.04196891e+02 -9.98869242e+01 -3.98091054e+01 9 -3.24184428e+01 -1.50810980e+01 -4.19622177e+01 10 -1.67517749e+02 2.15281827e+02 -9.49182297e+01 11 -9.34894453e+01 5.63198265e+01 1.20585760e+01 12 -5.26636288e+01 3.42382070e+01 6.66788226e+01 13 2.36506446e+02 -2.07150458e+02 -5.58791139e+01 14 3.93936974e+01 4.83565256e+01 -5.64071862e+01 15 7.28149232e+01 -2.82518151e+02 -2.44096143e+02 16 1.04572031e+02 6.14824877e+01 -1.43265259e+02 17 -5.25383265e+01 -1.56515897e+02 5.75383063e+01 18 -5.94886801e+01 4.55831510e+01 -7.66983222e+01 19 3.63255864e+01 -7.95702039e+01 6.16742696e+01 20 -7.48035743e+01 4.63625641e+01 1.34534407e+01 21 -3.51001784e+01 -7.64474586e+01 -6.84380582e+01 22 1.13014602e+02 -3.80681508e+02 -4.08550846e+02 23 8.94479120e+01 -4.83559813e+01 7.31100131e+01 24 5.80957817e+01 8.02122591e+01 1.19512750e+02 25 -2.68918382e+01 6.84400148e+01 5.27488609e+01 26 -1.99732819e+02 1.07084226e+02 1.16418141e+02 27 -1.33565898e+02 -2.06445673e+02 1.55976526e+01 28 -5.66412899e+01 6.74777822e+01 3.40814817e+01 29 8.51310794e+01 -4.54551066e+01 6.48783710e+01 30 -1.73535180e+01 2.72181799e+02 2.94152365e+02 31 -7.62273767e+01 4.02928764e+02 3.97053707e+02 32 1.76780820e+02 1.74374482e+02 5.84028944e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Og (Configuration in file "config-T-Og.xyz") ----------------------------------------------------------------------------------------------------- Energy = 621.390544983743 Forces: 1 -1.24156890e+02 -1.09601315e+02 2.73051437e+01 2 8.52459488e+01 1.04985789e+02 -7.41286606e+01 3 -2.27527475e+01 -2.20583406e+01 7.87596508e+01 4 -4.72884749e+01 -1.77096528e+01 -1.53444783e+02 5 4.60946409e+01 -2.86006129e+01 -7.94092526e+01 6 2.80293408e+01 6.78282558e+01 -6.53517193e+01 7 -3.01882288e+00 -7.70595813e+01 5.89344492e+01 8 1.04196891e+02 -9.98869242e+01 -3.98091054e+01 9 -3.24184428e+01 -1.50810980e+01 -4.19622177e+01 10 -1.67517749e+02 2.15281827e+02 -9.49182297e+01 11 -9.34894453e+01 5.63198265e+01 1.20585760e+01 12 -5.26636288e+01 3.42382070e+01 6.66788226e+01 13 2.36506446e+02 -2.07150458e+02 -5.58791139e+01 14 3.93936974e+01 4.83565256e+01 -5.64071862e+01 15 7.28149232e+01 -2.82518151e+02 -2.44096143e+02 16 1.04572031e+02 6.14824877e+01 -1.43265259e+02 17 -5.25383265e+01 -1.56515897e+02 5.75383063e+01 18 -5.94886801e+01 4.55831510e+01 -7.66983222e+01 19 3.63255864e+01 -7.95702039e+01 6.16742696e+01 20 -7.48035743e+01 4.63625641e+01 1.34534407e+01 21 -3.51001784e+01 -7.64474586e+01 -6.84380582e+01 22 1.13014602e+02 -3.80681508e+02 -4.08550846e+02 23 8.94479120e+01 -4.83559813e+01 7.31100131e+01 24 5.80957817e+01 8.02122591e+01 1.19512750e+02 25 -2.68918382e+01 6.84400148e+01 5.27488609e+01 26 -1.99732819e+02 1.07084226e+02 1.16418141e+02 27 -1.33565898e+02 -2.06445673e+02 1.55976526e+01 28 -5.66412899e+01 6.74777822e+01 3.40814817e+01 29 8.51310794e+01 -4.54551066e+01 6.48783710e+01 30 -1.73535180e+01 2.72181799e+02 2.94152365e+02 31 -7.62273767e+01 4.02928764e+02 3.97053707e+02 32 1.76780820e+02 1.74374482e+02 5.84028944e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Os (Configuration in file "config-F-Os.xyz") ----------------------------------------------------------------------------------------------------- Energy = 95093.73690395914 Forces: 1 -3.29662892e+04 -7.80061268e+03 -2.78678126e+04 2 1.36754048e+03 -8.34696197e+02 -1.87750563e+03 3 3.80498390e+04 3.02927753e+02 2.13789475e+04 4 -1.12415297e+04 7.34346036e+04 -6.34126558e+04 5 -5.73415345e+03 -2.10545581e+02 -6.38339310e+03 6 1.06187597e+03 -8.46172723e+02 -9.71483788e+02 7 6.29270708e+03 -2.03213385e+02 5.99474777e+03 8 -5.29736498e+03 -4.04761111e+04 -4.73643213e+04 9 -1.47395080e+04 -1.91299763e+04 -1.85806355e+02 10 1.46326446e+04 1.81575127e+04 -8.98884462e+03 11 1.62714016e+03 -8.29374549e+03 -2.90878756e+03 12 -1.41761956e+04 6.56335719e+03 -1.11698534e+03 13 -4.01022200e+04 -4.30754637e+04 -1.29368141e+04 14 5.35867377e+04 3.50239309e+04 -2.16454787e+04 15 1.23309794e+04 -1.07071169e+03 -3.76757313e+03 16 -2.73779102e+04 1.24343264e+04 1.17227419e+04 17 -4.59715219e+03 -7.25610354e+04 6.28814266e+04 18 1.96653008e+04 1.14861718e+04 -2.69098466e+04 19 -5.57538311e+04 -1.33713927e+04 7.44504748e+04 20 -2.01638370e+04 -8.75182961e+02 2.54741423e+04 21 5.11295903e+04 -1.02192226e+04 -7.10032999e+04 22 1.09772004e+04 -1.42540330e+04 -7.78001409e+03 23 8.41434560e+02 -3.42587363e+03 1.81146260e+03 24 1.12276347e+04 1.21254695e+04 7.31216345e+03 25 -1.60238194e+04 -3.39838837e+04 -3.80150136e+04 26 8.44750097e+03 9.33110317e+03 9.45266291e+03 27 2.54117208e+04 -1.25817166e+04 9.36787517e+03 28 -1.18211628e+04 4.86648759e+04 3.35794867e+04 29 -1.08289808e+04 3.92539984e+04 4.85295151e+04 30 1.38838454e+04 8.30166709e+03 1.75614881e+04 31 1.90505987e+03 6.70213694e+03 1.11042202e+04 32 -1.61479777e+03 1.43150808e+03 2.51428101e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Os (Configuration in file "config-T-Os.xyz") ----------------------------------------------------------------------------------------------------- Energy = 95093.73690395914 Forces: 1 -3.29662892e+04 -7.80061268e+03 -2.78678126e+04 2 1.36754048e+03 -8.34696197e+02 -1.87750563e+03 3 3.80498390e+04 3.02927753e+02 2.13789475e+04 4 -1.12415297e+04 7.34346036e+04 -6.34126558e+04 5 -5.73415345e+03 -2.10545581e+02 -6.38339310e+03 6 1.06187597e+03 -8.46172723e+02 -9.71483788e+02 7 6.29270708e+03 -2.03213385e+02 5.99474777e+03 8 -5.29736498e+03 -4.04761111e+04 -4.73643213e+04 9 -1.47395080e+04 -1.91299763e+04 -1.85806355e+02 10 1.46326446e+04 1.81575127e+04 -8.98884462e+03 11 1.62714016e+03 -8.29374549e+03 -2.90878756e+03 12 -1.41761956e+04 6.56335719e+03 -1.11698534e+03 13 -4.01022200e+04 -4.30754637e+04 -1.29368141e+04 14 5.35867377e+04 3.50239309e+04 -2.16454787e+04 15 1.23309794e+04 -1.07071169e+03 -3.76757313e+03 16 -2.73779102e+04 1.24343264e+04 1.17227419e+04 17 -4.59715219e+03 -7.25610354e+04 6.28814266e+04 18 1.96653008e+04 1.14861718e+04 -2.69098466e+04 19 -5.57538311e+04 -1.33713927e+04 7.44504748e+04 20 -2.01638370e+04 -8.75182961e+02 2.54741423e+04 21 5.11295903e+04 -1.02192226e+04 -7.10032999e+04 22 1.09772004e+04 -1.42540330e+04 -7.78001409e+03 23 8.41434560e+02 -3.42587363e+03 1.81146260e+03 24 1.12276347e+04 1.21254695e+04 7.31216345e+03 25 -1.60238194e+04 -3.39838837e+04 -3.80150136e+04 26 8.44750097e+03 9.33110317e+03 9.45266291e+03 27 2.54117208e+04 -1.25817166e+04 9.36787517e+03 28 -1.18211628e+04 4.86648759e+04 3.35794867e+04 29 -1.08289808e+04 3.92539984e+04 4.85295151e+04 30 1.38838454e+04 8.30166709e+03 1.75614881e+04 31 1.90505987e+03 6.70213694e+03 1.11042202e+04 32 -1.61479777e+03 1.43150808e+03 2.51428101e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = P (Configuration in file "config-F-P.xyz") ----------------------------------------------------------------------------------------------------- Energy = -65.28254759090811 Forces: 1 -3.80076934e+02 -2.44999915e+01 -3.13355573e+02 2 -3.08077558e+02 3.66282293e+02 1.77789175e+01 3 2.03493217e+02 -1.00020058e+02 5.00192958e+02 4 7.42860990e+00 7.67582914e+01 -6.67513953e+01 5 4.08335808e+02 -3.58291849e+02 -2.75977820e+02 6 6.51984951e+01 1.80354862e+01 -9.04104066e+01 7 1.74641570e+02 -1.71699210e+02 3.11588397e+01 8 -1.92038596e+02 2.91310435e+02 1.30549139e+02 9 -2.25514074e+02 -6.48753908e+02 -5.24564442e+02 10 1.60636355e+02 1.19793870e+02 -8.61883806e+01 11 -3.88485290e+02 -4.77035816e+02 -7.92651975e+01 12 7.30463324e+01 5.14549995e+02 6.32689991e+02 13 6.52607135e+01 9.31573360e+00 -5.07807025e+01 14 -1.26328886e+01 1.92583400e+00 -5.92256137e-01 15 -1.78458632e+01 -9.68122935e-01 2.69423282e+01 16 2.89202294e+02 5.39470262e+02 -1.01286057e+02 17 -1.77994447e+02 -1.43303270e+02 7.66392783e+01 18 1.81851070e+02 1.28036142e+02 -1.27366545e+01 19 3.01714059e+00 1.54460275e+01 -1.24995336e+01 20 2.60603027e+00 -3.96794860e+01 4.43859729e+01 21 -1.52425050e+01 -4.33170541e+01 -4.37032411e+00 22 -7.27282122e+00 8.18871462e+00 -1.56914275e+01 23 1.96017817e+00 8.52562715e+00 8.22610178e-02 24 -1.94352018e+01 -1.08502585e+02 2.18578958e+01 25 1.97609161e+01 3.70358969e+01 -5.72082316e+01 26 3.13229162e+02 -1.22484550e+02 -6.27726042e+02 27 -5.47300195e+01 -1.51226742e+01 4.84181229e+01 28 -3.94922199e+02 2.06684495e+02 5.81717707e+02 29 1.33306157e+02 -1.51196569e+02 1.97072601e+02 30 6.57088334e+00 -9.39672578e-01 3.80765632e+00 31 6.81039446e+01 6.46351240e+01 1.05607845e+01 32 1.66195218e+01 -1.79411076e-01 -4.45000819e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = P (Configuration in file "config-T-P.xyz") ----------------------------------------------------------------------------------------------------- Energy = -65.28254759090811 Forces: 1 -3.80076934e+02 -2.44999915e+01 -3.13355573e+02 2 -3.08077558e+02 3.66282293e+02 1.77789175e+01 3 2.03493217e+02 -1.00020058e+02 5.00192958e+02 4 7.42860990e+00 7.67582914e+01 -6.67513953e+01 5 4.08335808e+02 -3.58291849e+02 -2.75977820e+02 6 6.51984951e+01 1.80354862e+01 -9.04104066e+01 7 1.74641570e+02 -1.71699210e+02 3.11588397e+01 8 -1.92038596e+02 2.91310435e+02 1.30549139e+02 9 -2.25514074e+02 -6.48753908e+02 -5.24564442e+02 10 1.60636355e+02 1.19793870e+02 -8.61883806e+01 11 -3.88485290e+02 -4.77035816e+02 -7.92651975e+01 12 7.30463324e+01 5.14549995e+02 6.32689991e+02 13 6.52607135e+01 9.31573360e+00 -5.07807025e+01 14 -1.26328886e+01 1.92583400e+00 -5.92256137e-01 15 -1.78458632e+01 -9.68122935e-01 2.69423282e+01 16 2.89202294e+02 5.39470262e+02 -1.01286057e+02 17 -1.77994447e+02 -1.43303270e+02 7.66392783e+01 18 1.81851070e+02 1.28036142e+02 -1.27366545e+01 19 3.01714059e+00 1.54460275e+01 -1.24995336e+01 20 2.60603027e+00 -3.96794860e+01 4.43859729e+01 21 -1.52425050e+01 -4.33170541e+01 -4.37032411e+00 22 -7.27282122e+00 8.18871462e+00 -1.56914275e+01 23 1.96017817e+00 8.52562715e+00 8.22610178e-02 24 -1.94352018e+01 -1.08502585e+02 2.18578958e+01 25 1.97609161e+01 3.70358969e+01 -5.72082316e+01 26 3.13229162e+02 -1.22484550e+02 -6.27726042e+02 27 -5.47300195e+01 -1.51226742e+01 4.84181229e+01 28 -3.94922199e+02 2.06684495e+02 5.81717707e+02 29 1.33306157e+02 -1.51196569e+02 1.97072601e+02 30 6.57088334e+00 -9.39672578e-01 3.80765632e+00 31 6.81039446e+01 6.46351240e+01 1.05607845e+01 32 1.66195218e+01 -1.79411076e-01 -4.45000819e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pa (Configuration in file "config-F-Pa.xyz") ----------------------------------------------------------------------------------------------------- Energy = 965079.4773555987 Forces: 1 -8.91666612e+04 -1.82689489e+05 -2.27716147e+05 2 -6.95711015e+04 1.42750582e+05 -1.93731820e+05 3 -1.05396627e+05 -1.57732093e+05 2.62187938e+05 4 5.03108458e+03 5.95322105e+05 -3.65283354e+05 5 1.51567779e+05 -4.66424462e+04 -1.88495556e+05 6 4.21725516e+04 1.28972894e+05 -1.34834655e+05 7 1.19565437e+04 -1.31794420e+05 1.35758404e+05 8 1.96941200e+05 -3.96862493e+04 4.37390456e+04 9 -5.51928844e+04 -6.30798601e+04 -1.70028731e+04 10 8.93420827e+04 6.47768320e+04 -5.54778930e+04 11 3.18504129e+04 8.44453782e+04 -9.23191402e+04 12 -3.88169003e+05 8.83073298e+04 -3.63585075e+05 13 -5.69971929e+04 -1.05100425e+05 -5.99589189e+04 14 1.12717769e+05 1.20118402e+05 -7.19451503e+04 15 1.22467299e+05 -7.47668790e+04 -7.67328320e+04 16 -1.35886643e+05 1.22127394e+05 1.52431684e+04 17 -8.24028883e+04 -4.87377788e+05 5.18693594e+05 18 3.86898123e+04 5.38942071e+05 -5.33898550e+05 19 -5.83334398e+04 -5.36899789e+05 5.77433277e+05 20 -4.50175030e+04 -3.99216877e+04 1.09039390e+05 21 6.01293812e+04 -6.09565880e+04 9.56429693e+02 22 2.36045609e+04 -3.16368078e+04 -1.07047265e+04 23 1.31553177e+04 -2.41664850e+04 1.63887081e+04 24 -1.77310963e+05 -1.69140647e+05 4.80298662e+04 25 -1.71538599e+05 4.15930503e+04 1.95886252e+04 26 5.79550366e+05 2.29781402e+04 1.56919666e+05 27 1.96778330e+05 -1.70396210e+05 1.16994493e+05 28 -4.35278398e+05 1.52325802e+05 1.98844958e+05 29 -9.65802014e+04 -2.22784227e+05 -1.31741831e+05 30 1.40671475e+05 1.15376644e+05 -1.85437128e+04 31 2.91499377e+05 9.14833597e+04 1.01607728e+05 32 -1.41283236e+05 2.35252106e+05 2.20546944e+05 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pa (Configuration in file "config-T-Pa.xyz") ----------------------------------------------------------------------------------------------------- Energy = 965079.4773555987 Forces: 1 -8.91666612e+04 -1.82689489e+05 -2.27716147e+05 2 -6.95711015e+04 1.42750582e+05 -1.93731820e+05 3 -1.05396627e+05 -1.57732093e+05 2.62187938e+05 4 5.03108458e+03 5.95322105e+05 -3.65283354e+05 5 1.51567779e+05 -4.66424462e+04 -1.88495556e+05 6 4.21725516e+04 1.28972894e+05 -1.34834655e+05 7 1.19565437e+04 -1.31794420e+05 1.35758404e+05 8 1.96941200e+05 -3.96862493e+04 4.37390456e+04 9 -5.51928844e+04 -6.30798601e+04 -1.70028731e+04 10 8.93420827e+04 6.47768320e+04 -5.54778930e+04 11 3.18504129e+04 8.44453782e+04 -9.23191402e+04 12 -3.88169003e+05 8.83073298e+04 -3.63585075e+05 13 -5.69971929e+04 -1.05100425e+05 -5.99589189e+04 14 1.12717769e+05 1.20118402e+05 -7.19451503e+04 15 1.22467299e+05 -7.47668790e+04 -7.67328320e+04 16 -1.35886643e+05 1.22127394e+05 1.52431684e+04 17 -8.24028883e+04 -4.87377788e+05 5.18693594e+05 18 3.86898123e+04 5.38942071e+05 -5.33898550e+05 19 -5.83334398e+04 -5.36899789e+05 5.77433277e+05 20 -4.50175030e+04 -3.99216877e+04 1.09039390e+05 21 6.01293812e+04 -6.09565880e+04 9.56429693e+02 22 2.36045609e+04 -3.16368078e+04 -1.07047265e+04 23 1.31553177e+04 -2.41664850e+04 1.63887081e+04 24 -1.77310963e+05 -1.69140647e+05 4.80298662e+04 25 -1.71538599e+05 4.15930503e+04 1.95886252e+04 26 5.79550366e+05 2.29781402e+04 1.56919666e+05 27 1.96778330e+05 -1.70396210e+05 1.16994493e+05 28 -4.35278398e+05 1.52325802e+05 1.98844958e+05 29 -9.65802014e+04 -2.22784227e+05 -1.31741831e+05 30 1.40671475e+05 1.15376644e+05 -1.85437128e+04 31 2.91499377e+05 9.14833597e+04 1.01607728e+05 32 -1.41283236e+05 2.35252106e+05 2.20546944e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pb (Configuration in file "config-F-Pb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 14123.152446864908 Forces: 1 -4.13197536e+01 -7.93262446e+01 -2.82047758e+01 2 4.90022722e+03 -3.71648077e+03 -1.23850447e+03 3 -3.11420373e+02 -2.93579111e+02 -1.16309184e+03 4 -2.17897259e+03 -4.88199002e+03 7.08959764e+03 5 -1.38904815e+03 -5.01648917e+02 -1.27772234e+03 6 1.08505505e+03 3.63716753e+02 -1.86553365e+03 7 1.40043528e+03 -1.04800631e+03 1.98768672e+03 8 -1.95053995e+03 -1.21039389e+03 6.68701279e+02 9 -4.63648391e+03 6.75941950e+03 -6.10578337e+03 10 1.38712493e+03 1.76483033e+03 -5.80095775e+02 11 1.54669892e+03 -3.38303589e+03 -3.82636662e+03 12 -8.77376620e+02 7.80988988e+02 -4.38753922e+02 13 -2.87758911e+03 2.88232514e+02 -3.35795176e+03 14 2.96541116e+03 1.04076900e+04 -7.68926722e+03 15 1.12633376e+03 -8.83369686e+03 1.01409285e+04 16 -6.16951784e+03 1.06913852e+03 -4.88045042e+03 17 -6.83539617e+02 -1.84632185e+02 2.51535430e+02 18 -1.53688598e+02 1.99303346e+02 -4.61549015e+02 19 -4.21477485e+02 -6.24024301e+02 1.10993519e+03 20 -1.02232651e+02 9.02557811e+01 2.35244108e+02 21 -1.28326517e+02 -2.41851788e+02 -1.81045153e+03 22 2.17073976e+03 -2.00241089e+03 1.21097371e+02 23 1.45406008e+03 -3.09160742e+02 2.06077646e+03 24 -2.71431746e+03 -4.29640644e+03 1.75986499e+03 25 -6.05375563e+03 -7.41893368e+03 -2.83377700e+03 26 8.38917862e+03 7.11050601e+03 -2.23899774e+03 27 9.42456922e-01 -2.46195780e+02 8.13512021e+02 28 -3.77974954e+03 4.22083978e+03 9.31160223e+03 29 -3.77818020e+03 5.91035728e+02 -1.83606301e+03 30 6.91992304e+03 7.64366734e+02 4.35454863e+03 31 6.01836755e+03 2.87788146e+03 1.25433013e+03 32 -1.11696185e+03 1.98356837e+03 4.73203800e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pb (Configuration in file "config-T-Pb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 14123.152446864908 Forces: 1 -4.13197536e+01 -7.93262446e+01 -2.82047758e+01 2 4.90022722e+03 -3.71648077e+03 -1.23850447e+03 3 -3.11420373e+02 -2.93579111e+02 -1.16309184e+03 4 -2.17897259e+03 -4.88199002e+03 7.08959764e+03 5 -1.38904815e+03 -5.01648917e+02 -1.27772234e+03 6 1.08505505e+03 3.63716753e+02 -1.86553365e+03 7 1.40043528e+03 -1.04800631e+03 1.98768672e+03 8 -1.95053995e+03 -1.21039389e+03 6.68701279e+02 9 -4.63648391e+03 6.75941950e+03 -6.10578337e+03 10 1.38712493e+03 1.76483033e+03 -5.80095775e+02 11 1.54669892e+03 -3.38303589e+03 -3.82636662e+03 12 -8.77376620e+02 7.80988988e+02 -4.38753922e+02 13 -2.87758911e+03 2.88232514e+02 -3.35795176e+03 14 2.96541116e+03 1.04076900e+04 -7.68926722e+03 15 1.12633376e+03 -8.83369686e+03 1.01409285e+04 16 -6.16951784e+03 1.06913852e+03 -4.88045042e+03 17 -6.83539617e+02 -1.84632185e+02 2.51535430e+02 18 -1.53688598e+02 1.99303346e+02 -4.61549015e+02 19 -4.21477485e+02 -6.24024301e+02 1.10993519e+03 20 -1.02232651e+02 9.02557811e+01 2.35244108e+02 21 -1.28326517e+02 -2.41851788e+02 -1.81045153e+03 22 2.17073976e+03 -2.00241089e+03 1.21097371e+02 23 1.45406008e+03 -3.09160742e+02 2.06077646e+03 24 -2.71431746e+03 -4.29640644e+03 1.75986499e+03 25 -6.05375563e+03 -7.41893368e+03 -2.83377700e+03 26 8.38917862e+03 7.11050601e+03 -2.23899774e+03 27 9.42456922e-01 -2.46195780e+02 8.13512021e+02 28 -3.77974954e+03 4.22083978e+03 9.31160223e+03 29 -3.77818020e+03 5.91035728e+02 -1.83606301e+03 30 6.91992304e+03 7.64366734e+02 4.35454863e+03 31 6.01836755e+03 2.87788146e+03 1.25433013e+03 32 -1.11696185e+03 1.98356837e+03 4.73203800e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pd (Configuration in file "config-F-Pd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 11928.359487395051 Forces: 1 -4.19032977e+01 -4.68462803e+01 -1.05745910e+02 2 -2.45434433e+03 -2.77960855e+03 -1.13578223e+03 3 2.72355340e+03 6.85307552e+01 -2.58620021e+03 4 -3.37878762e+03 -2.85692161e+03 -2.55175251e+02 5 -6.02539113e+01 -1.31602588e+02 -1.02657468e+02 6 2.70548579e+02 -1.48725684e+02 -1.00510615e+02 7 1.17366557e+03 -9.62638926e+02 -5.78651504e+02 8 -4.13395920e+01 1.14831517e+03 -4.14215453e+02 9 -7.31326948e+02 1.96049482e+02 -3.14805373e+02 10 9.78692129e+01 1.67253131e+02 -2.55648177e+01 11 2.91771106e+03 3.65873246e+03 -4.29814763e+02 12 -5.06043046e+03 1.05951469e+03 -4.66630193e+03 13 1.06283208e+03 1.48573544e+03 -1.39465190e+03 14 6.08351455e+02 1.62838077e+03 -1.24701568e+03 15 1.59129202e+03 -2.50654128e+03 -3.81650366e+02 16 -5.80707548e+02 5.18629623e+02 1.16088590e+01 17 -3.10692188e+03 -7.35181382e+02 2.42754886e+03 18 -2.91953331e+03 -8.22059071e+03 -7.06965312e+03 19 -8.52776997e+02 -3.92229614e+02 1.05311344e+03 20 -2.96317439e+02 -3.12289488e+01 2.40664226e+02 21 -1.57395228e+03 -1.44140324e+03 -1.81126030e+03 22 1.55202309e+03 1.49211228e+03 -1.97646636e+03 23 2.06567352e+03 -1.89281725e+03 3.64870652e+03 24 3.18953225e+02 -3.80267089e+03 2.21140990e+03 25 -3.18433352e+03 -6.22506403e+03 -3.20385876e+03 26 7.30813900e+03 1.59454748e+03 3.13569358e+03 27 1.21920088e+02 8.47271948e+03 7.63115276e+03 28 -9.27245274e+02 4.79005520e+03 4.63452615e+03 29 -6.74444475e+02 -4.87821954e+02 -3.71255460e+03 30 1.18695735e+03 2.22150623e+03 2.12850124e+03 31 5.13553583e+03 -1.32602784e+03 2.62304291e+03 32 -2.25040661e+03 5.48583860e+03 1.76656817e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pd (Configuration in file "config-T-Pd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 11928.359487395051 Forces: 1 -4.19032977e+01 -4.68462803e+01 -1.05745910e+02 2 -2.45434433e+03 -2.77960855e+03 -1.13578223e+03 3 2.72355340e+03 6.85307552e+01 -2.58620021e+03 4 -3.37878762e+03 -2.85692161e+03 -2.55175251e+02 5 -6.02539113e+01 -1.31602588e+02 -1.02657468e+02 6 2.70548579e+02 -1.48725684e+02 -1.00510615e+02 7 1.17366557e+03 -9.62638926e+02 -5.78651504e+02 8 -4.13395920e+01 1.14831517e+03 -4.14215453e+02 9 -7.31326948e+02 1.96049482e+02 -3.14805373e+02 10 9.78692129e+01 1.67253131e+02 -2.55648177e+01 11 2.91771106e+03 3.65873246e+03 -4.29814763e+02 12 -5.06043046e+03 1.05951469e+03 -4.66630193e+03 13 1.06283208e+03 1.48573544e+03 -1.39465190e+03 14 6.08351455e+02 1.62838077e+03 -1.24701568e+03 15 1.59129202e+03 -2.50654128e+03 -3.81650366e+02 16 -5.80707548e+02 5.18629623e+02 1.16088590e+01 17 -3.10692188e+03 -7.35181382e+02 2.42754886e+03 18 -2.91953331e+03 -8.22059071e+03 -7.06965312e+03 19 -8.52776997e+02 -3.92229614e+02 1.05311344e+03 20 -2.96317439e+02 -3.12289488e+01 2.40664226e+02 21 -1.57395228e+03 -1.44140324e+03 -1.81126030e+03 22 1.55202309e+03 1.49211228e+03 -1.97646636e+03 23 2.06567352e+03 -1.89281725e+03 3.64870652e+03 24 3.18953225e+02 -3.80267089e+03 2.21140990e+03 25 -3.18433352e+03 -6.22506403e+03 -3.20385876e+03 26 7.30813900e+03 1.59454748e+03 3.13569358e+03 27 1.21920088e+02 8.47271948e+03 7.63115276e+03 28 -9.27245274e+02 4.79005520e+03 4.63452615e+03 29 -6.74444475e+02 -4.87821954e+02 -3.71255460e+03 30 1.18695735e+03 2.22150623e+03 2.12850124e+03 31 5.13553583e+03 -1.32602784e+03 2.62304291e+03 32 -2.25040661e+03 5.48583860e+03 1.76656817e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pm (Configuration in file "config-F-Pm.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2248003.167080149 Forces: 1 -7.50841067e+04 -2.54632475e+04 -6.27076161e+04 2 1.69216309e+05 -2.19479745e+05 -8.63891821e+04 3 1.02579529e+05 -7.17716087e+04 2.49361234e+04 4 -3.53344048e+04 4.27589798e+05 -4.90938591e+05 5 -1.33820514e+05 -7.32641776e+04 -2.02737946e+05 6 6.43045480e+05 -6.90776133e+04 -9.84267435e+05 7 2.60442593e+05 -4.41124014e+05 1.54093120e+05 8 -1.13997235e+06 1.89217812e+05 6.02734684e+05 9 -2.73421766e+05 -2.70985922e+04 -9.92525901e+04 10 1.34159078e+05 2.30861498e+05 -2.03327693e+05 11 -6.06275260e+05 -3.78004276e+05 -8.43393990e+05 12 -2.71610668e+05 1.48747747e+05 1.30028861e+05 13 6.15693628e+04 2.87603699e+03 -5.70632530e+04 14 9.63005699e+03 1.26610224e+04 -1.34205393e+04 15 2.46147652e+05 3.48552635e+05 1.76885584e+04 16 -5.81778144e+05 8.43046637e+05 -1.39738607e+06 17 -1.75703185e+05 -4.95883496e+05 3.86714644e+05 18 1.60750668e+06 -9.65628390e+05 -9.94497410e+05 19 -3.10474921e+05 -3.99001023e+05 5.66600835e+05 20 -6.81001177e+05 -2.07147770e+05 8.91868849e+05 21 3.45193896e+05 -2.08183592e+05 -3.08300174e+05 22 2.17248148e+05 -8.92952797e+04 2.15570427e+05 23 1.39445044e+05 -9.77751037e+04 6.03883922e+04 24 1.85283930e+04 1.78071118e+05 8.11987310e+04 25 -1.74142881e+06 1.31092729e+06 -7.25596964e+05 26 -1.02626671e+04 3.60430827e+05 3.02618715e+05 27 7.09740676e+05 3.17027658e+05 7.49127955e+05 28 -7.86457821e+04 7.62700899e+04 6.90849272e+04 29 4.04110749e+05 -8.37045900e+05 1.17379728e+06 30 9.96994435e+05 1.79582077e+05 7.84273386e+05 31 7.89661689e+04 -4.57287087e+04 2.04134338e+05 32 -2.97104852e+04 2.51102888e+04 5.44196237e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pm (Configuration in file "config-T-Pm.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2248003.167080149 Forces: 1 -7.50841067e+04 -2.54632475e+04 -6.27076161e+04 2 1.69216309e+05 -2.19479745e+05 -8.63891821e+04 3 1.02579529e+05 -7.17716087e+04 2.49361234e+04 4 -3.53344048e+04 4.27589798e+05 -4.90938591e+05 5 -1.33820514e+05 -7.32641776e+04 -2.02737946e+05 6 6.43045480e+05 -6.90776133e+04 -9.84267435e+05 7 2.60442593e+05 -4.41124014e+05 1.54093120e+05 8 -1.13997235e+06 1.89217812e+05 6.02734684e+05 9 -2.73421766e+05 -2.70985922e+04 -9.92525901e+04 10 1.34159078e+05 2.30861498e+05 -2.03327693e+05 11 -6.06275260e+05 -3.78004276e+05 -8.43393990e+05 12 -2.71610668e+05 1.48747747e+05 1.30028861e+05 13 6.15693628e+04 2.87603699e+03 -5.70632530e+04 14 9.63005699e+03 1.26610224e+04 -1.34205393e+04 15 2.46147652e+05 3.48552635e+05 1.76885584e+04 16 -5.81778144e+05 8.43046637e+05 -1.39738607e+06 17 -1.75703185e+05 -4.95883496e+05 3.86714644e+05 18 1.60750668e+06 -9.65628390e+05 -9.94497410e+05 19 -3.10474921e+05 -3.99001023e+05 5.66600835e+05 20 -6.81001177e+05 -2.07147770e+05 8.91868849e+05 21 3.45193896e+05 -2.08183592e+05 -3.08300174e+05 22 2.17248148e+05 -8.92952797e+04 2.15570427e+05 23 1.39445044e+05 -9.77751037e+04 6.03883922e+04 24 1.85283930e+04 1.78071118e+05 8.11987310e+04 25 -1.74142881e+06 1.31092729e+06 -7.25596964e+05 26 -1.02626671e+04 3.60430827e+05 3.02618715e+05 27 7.09740676e+05 3.17027658e+05 7.49127955e+05 28 -7.86457821e+04 7.62700899e+04 6.90849272e+04 29 4.04110749e+05 -8.37045900e+05 1.17379728e+06 30 9.96994435e+05 1.79582077e+05 7.84273386e+05 31 7.89661689e+04 -4.57287087e+04 2.04134338e+05 32 -2.97104852e+04 2.51102888e+04 5.44196237e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Po (Configuration in file "config-F-Po.xyz") ----------------------------------------------------------------------------------------------------- Energy = 16025.954536766274 Forces: 1 -1.26215449e+02 -1.21407373e+02 -5.43966138e+01 2 -1.65763559e+02 -1.26961915e+03 -1.38982073e+03 3 -5.58331327e+02 -7.92482337e+02 -5.08739751e+02 4 -1.23821793e+03 -2.47473465e+03 -1.93488989e+03 5 -9.49591162e+03 -8.27656875e+03 3.86856535e+02 6 9.03760282e+03 8.54647265e+03 -1.50591684e+03 7 1.05891496e+03 -6.51230957e+02 6.27254803e+02 8 -4.87447097e+01 1.45116721e+04 -9.30258957e+03 9 -8.90893886e+02 -7.41178340e+03 -6.87830861e+03 10 -4.02500219e+03 1.77460902e+03 -5.49016284e+03 11 -3.84255496e+03 -3.41225543e+03 2.81730294e+03 12 -2.36850427e+02 8.41465654e+03 5.86731890e+03 13 1.19680588e+03 -2.83404380e+03 -3.82277250e+03 14 1.32014128e+03 1.37434470e+03 -8.34421143e+02 15 1.01671169e+03 -7.30463961e+02 3.58988497e+02 16 6.38214151e+03 5.19579249e+03 6.85780185e+03 17 -6.99678575e+02 -8.07853788e+02 -4.65175014e+01 18 4.88678989e+03 1.63184000e+03 -7.70541663e+03 19 3.01103597e+03 -5.06722867e+03 2.42857969e+03 20 -7.42968002e+03 3.77607480e+03 6.42241206e+03 21 -1.06387170e+02 -1.46042739e+04 9.10973693e+03 22 1.29518305e+03 2.48788491e+02 -1.00915311e+03 23 1.03611974e+03 -1.43204549e+03 6.12195455e+02 24 -1.26243865e+03 1.16277052e+03 1.02202499e+03 25 -1.03535801e+03 7.92658473e+02 1.95840728e+03 26 5.08892537e+03 5.79719644e+03 -8.05943323e+03 27 8.65955820e+02 -5.65935309e+03 2.90124807e+03 28 -6.41832736e+03 6.41262885e+01 5.77632249e+03 29 -3.36385597e+03 -1.31821904e+03 -1.75576723e+03 30 1.35990976e+03 1.94998637e+03 -4.29921768e+02 31 2.32382477e+03 1.27046766e+02 2.79097991e+03 32 1.06414931e+03 1.49552816e+03 7.90797578e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Po (Configuration in file "config-T-Po.xyz") ----------------------------------------------------------------------------------------------------- Energy = 16025.954536766274 Forces: 1 -1.26215449e+02 -1.21407373e+02 -5.43966138e+01 2 -1.65763559e+02 -1.26961915e+03 -1.38982073e+03 3 -5.58331327e+02 -7.92482337e+02 -5.08739751e+02 4 -1.23821793e+03 -2.47473465e+03 -1.93488989e+03 5 -9.49591162e+03 -8.27656875e+03 3.86856535e+02 6 9.03760282e+03 8.54647265e+03 -1.50591684e+03 7 1.05891496e+03 -6.51230957e+02 6.27254803e+02 8 -4.87447097e+01 1.45116721e+04 -9.30258957e+03 9 -8.90893886e+02 -7.41178340e+03 -6.87830861e+03 10 -4.02500219e+03 1.77460902e+03 -5.49016284e+03 11 -3.84255496e+03 -3.41225543e+03 2.81730294e+03 12 -2.36850427e+02 8.41465654e+03 5.86731890e+03 13 1.19680588e+03 -2.83404380e+03 -3.82277250e+03 14 1.32014128e+03 1.37434470e+03 -8.34421143e+02 15 1.01671169e+03 -7.30463961e+02 3.58988497e+02 16 6.38214151e+03 5.19579249e+03 6.85780185e+03 17 -6.99678575e+02 -8.07853788e+02 -4.65175014e+01 18 4.88678989e+03 1.63184000e+03 -7.70541663e+03 19 3.01103597e+03 -5.06722867e+03 2.42857969e+03 20 -7.42968002e+03 3.77607480e+03 6.42241206e+03 21 -1.06387170e+02 -1.46042739e+04 9.10973693e+03 22 1.29518305e+03 2.48788491e+02 -1.00915311e+03 23 1.03611974e+03 -1.43204549e+03 6.12195455e+02 24 -1.26243865e+03 1.16277052e+03 1.02202499e+03 25 -1.03535801e+03 7.92658473e+02 1.95840728e+03 26 5.08892537e+03 5.79719644e+03 -8.05943323e+03 27 8.65955820e+02 -5.65935309e+03 2.90124807e+03 28 -6.41832736e+03 6.41262885e+01 5.77632249e+03 29 -3.36385597e+03 -1.31821904e+03 -1.75576723e+03 30 1.35990976e+03 1.94998637e+03 -4.29921768e+02 31 2.32382477e+03 1.27046766e+02 2.79097991e+03 32 1.06414931e+03 1.49552816e+03 7.90797578e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pr (Configuration in file "config-F-Pr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1339686.3673978099 Forces: 1 -3.02282314e+05 -5.23257969e+05 -2.13024218e+05 2 4.34738046e+05 4.02274709e+05 -7.12773309e+04 3 6.57083704e+04 -8.09445276e+04 1.50893584e+04 4 -2.03429088e+05 1.22438629e+05 2.06952396e+05 5 -1.94572190e+04 -9.15689092e+03 -3.41117155e+04 6 4.30786777e+04 -8.78452223e+04 -1.33194114e+05 7 3.12360830e+04 -2.28444700e+04 1.83453057e+04 8 -7.76941467e+04 -5.68994942e+05 -4.21224814e+05 9 -7.86282732e+04 -3.13567177e+04 -7.31828273e+04 10 2.69149270e+05 2.58282771e+05 -3.84453272e+05 11 3.78480337e+04 -2.05417795e+05 4.46486835e+04 12 -5.76457544e+05 1.69704618e+05 3.80732266e+05 13 2.02645657e+05 -1.86206480e+05 -1.06317470e+05 14 4.51001332e+04 4.38864796e+04 -2.11247119e+04 15 9.32277485e+04 1.30153485e+05 8.10653421e+04 16 2.80460781e+05 1.34938886e+05 -2.40190113e+05 17 -4.89802388e+04 -3.71814786e+04 -2.44463361e+04 18 -2.46431560e+05 -5.73055591e+05 -5.19722575e+05 19 -4.55491147e+05 -9.35515593e+04 4.72285444e+05 20 -2.27461509e+04 1.95796823e+04 5.37048870e+04 21 4.65267033e+05 1.68000071e+04 -4.77129294e+05 22 7.27938340e+04 -9.44621299e+03 -7.93003026e+04 23 2.94170957e+05 -3.55499256e+05 1.13942794e+05 24 -2.93487415e+05 3.29534616e+05 1.98204270e+04 25 -2.02628035e+05 -1.75776703e+06 -1.70311914e+06 26 -2.11468927e+05 7.53822094e+04 2.32167449e+05 27 1.26884827e+05 4.53004789e+05 6.04860549e+05 28 9.71793184e+04 1.74790461e+06 1.73682420e+06 29 7.90761358e+04 4.84553754e+05 4.40104546e+05 30 1.15476675e+04 1.88309816e+04 -5.12521461e+03 31 1.76919690e+04 2.87735385e+04 3.88307169e+04 32 7.13775167e+04 1.06482385e+05 4.75690843e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pr (Configuration in file "config-T-Pr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1339686.3673978099 Forces: 1 -3.02282314e+05 -5.23257969e+05 -2.13024218e+05 2 4.34738046e+05 4.02274709e+05 -7.12773309e+04 3 6.57083704e+04 -8.09445276e+04 1.50893584e+04 4 -2.03429088e+05 1.22438629e+05 2.06952396e+05 5 -1.94572190e+04 -9.15689092e+03 -3.41117155e+04 6 4.30786777e+04 -8.78452223e+04 -1.33194114e+05 7 3.12360830e+04 -2.28444700e+04 1.83453057e+04 8 -7.76941467e+04 -5.68994942e+05 -4.21224814e+05 9 -7.86282732e+04 -3.13567177e+04 -7.31828273e+04 10 2.69149270e+05 2.58282771e+05 -3.84453272e+05 11 3.78480337e+04 -2.05417795e+05 4.46486835e+04 12 -5.76457544e+05 1.69704618e+05 3.80732266e+05 13 2.02645657e+05 -1.86206480e+05 -1.06317470e+05 14 4.51001332e+04 4.38864796e+04 -2.11247119e+04 15 9.32277485e+04 1.30153485e+05 8.10653421e+04 16 2.80460781e+05 1.34938886e+05 -2.40190113e+05 17 -4.89802388e+04 -3.71814786e+04 -2.44463361e+04 18 -2.46431560e+05 -5.73055591e+05 -5.19722575e+05 19 -4.55491147e+05 -9.35515593e+04 4.72285444e+05 20 -2.27461509e+04 1.95796823e+04 5.37048870e+04 21 4.65267033e+05 1.68000071e+04 -4.77129294e+05 22 7.27938340e+04 -9.44621299e+03 -7.93003026e+04 23 2.94170957e+05 -3.55499256e+05 1.13942794e+05 24 -2.93487415e+05 3.29534616e+05 1.98204270e+04 25 -2.02628035e+05 -1.75776703e+06 -1.70311914e+06 26 -2.11468927e+05 7.53822094e+04 2.32167449e+05 27 1.26884827e+05 4.53004789e+05 6.04860549e+05 28 9.71793184e+04 1.74790461e+06 1.73682420e+06 29 7.90761358e+04 4.84553754e+05 4.40104546e+05 30 1.15476675e+04 1.88309816e+04 -5.12521461e+03 31 1.76919690e+04 2.87735385e+04 3.88307169e+04 32 7.13775167e+04 1.06482385e+05 4.75690843e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pt (Configuration in file "config-F-Pt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 15382.501942881547 Forces: 1 -2.41419477e+03 -2.29726287e+03 -3.22963879e+02 2 3.08256282e+03 2.37305605e+03 -2.48579435e+03 3 -1.12147644e+03 -3.30272273e+03 -2.84787381e+02 4 -3.09232383e+03 -3.70038736e+03 8.84457731e+02 5 -1.05916411e+03 -4.63304332e+02 -1.26038383e+03 6 2.34406368e+03 5.49836862e+03 -4.98123915e+03 7 8.26060621e+02 -7.10354565e+03 3.64815895e+03 8 -2.59975966e+03 5.61363454e+03 -4.37217027e+03 9 -1.86110052e+03 -1.60920449e+00 -2.61335295e+03 10 1.84719643e+03 1.32883723e+03 -2.67893722e+03 11 8.55571238e+03 -4.55135018e+03 -1.47964309e+03 12 -6.24790701e+03 6.69430339e+03 1.17372465e+03 13 -5.24303282e+01 -1.68565523e+02 -1.82100453e+02 14 3.15518862e+02 5.07040105e+02 -9.12295342e+02 15 8.38213244e+02 -2.70019971e+03 -1.84791354e+03 16 -7.94633349e+01 4.49661639e+02 -4.27387385e+02 17 -1.28889384e+03 -1.06079641e+03 -4.37503141e+01 18 9.00985980e+03 4.15475587e+03 -1.29879732e+04 19 7.09673342e+03 -8.24075586e+03 3.42600806e+03 20 -1.56578824e+04 4.52905454e+03 1.11972323e+04 21 -3.24945199e+03 -7.33222507e+03 3.62099660e+03 22 6.34757641e+03 3.47055083e+03 7.28006912e+02 23 5.74936964e+02 -6.28234219e+02 6.67137285e+02 24 -4.42363911e+03 -3.48430928e+03 2.66783902e+03 25 -2.75835688e+03 5.10216821e+02 3.84943787e+03 26 -1.33578273e+01 2.10038788e+03 1.87347359e+03 27 -3.43489399e+02 4.54696421e+02 1.17141311e+03 28 -8.98794854e+01 1.06836158e+02 4.84326136e+01 29 2.62001909e+02 -1.04365066e+02 -1.02918533e+03 30 1.29573859e+02 2.49455273e+03 2.37260995e+03 31 5.28372088e+03 4.72822677e+03 2.41452760e+02 32 -1.60960321e+02 1.25453878e+02 3.39496316e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pt (Configuration in file "config-T-Pt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 15382.501942881547 Forces: 1 -2.41419477e+03 -2.29726287e+03 -3.22963879e+02 2 3.08256282e+03 2.37305605e+03 -2.48579435e+03 3 -1.12147644e+03 -3.30272273e+03 -2.84787381e+02 4 -3.09232383e+03 -3.70038736e+03 8.84457731e+02 5 -1.05916411e+03 -4.63304332e+02 -1.26038383e+03 6 2.34406368e+03 5.49836862e+03 -4.98123915e+03 7 8.26060621e+02 -7.10354565e+03 3.64815895e+03 8 -2.59975966e+03 5.61363454e+03 -4.37217027e+03 9 -1.86110052e+03 -1.60920449e+00 -2.61335295e+03 10 1.84719643e+03 1.32883723e+03 -2.67893722e+03 11 8.55571238e+03 -4.55135018e+03 -1.47964309e+03 12 -6.24790701e+03 6.69430339e+03 1.17372465e+03 13 -5.24303282e+01 -1.68565523e+02 -1.82100453e+02 14 3.15518862e+02 5.07040105e+02 -9.12295342e+02 15 8.38213244e+02 -2.70019971e+03 -1.84791354e+03 16 -7.94633349e+01 4.49661639e+02 -4.27387385e+02 17 -1.28889384e+03 -1.06079641e+03 -4.37503141e+01 18 9.00985980e+03 4.15475587e+03 -1.29879732e+04 19 7.09673342e+03 -8.24075586e+03 3.42600806e+03 20 -1.56578824e+04 4.52905454e+03 1.11972323e+04 21 -3.24945199e+03 -7.33222507e+03 3.62099660e+03 22 6.34757641e+03 3.47055083e+03 7.28006912e+02 23 5.74936964e+02 -6.28234219e+02 6.67137285e+02 24 -4.42363911e+03 -3.48430928e+03 2.66783902e+03 25 -2.75835688e+03 5.10216821e+02 3.84943787e+03 26 -1.33578273e+01 2.10038788e+03 1.87347359e+03 27 -3.43489399e+02 4.54696421e+02 1.17141311e+03 28 -8.98794854e+01 1.06836158e+02 4.84326136e+01 29 2.62001909e+02 -1.04365066e+02 -1.02918533e+03 30 1.29573859e+02 2.49455273e+03 2.37260995e+03 31 5.28372088e+03 4.72822677e+03 2.41452760e+02 32 -1.60960321e+02 1.25453878e+02 3.39496316e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pu (Configuration in file "config-F-Pu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 223818.64918136966 Forces: 1 -4.86369304e+04 -2.76967345e+04 -4.90956564e+03 2 -1.36590400e+05 2.16089420e+05 -2.03305021e+04 3 4.83927553e+03 -3.24558548e+04 4.47703265e+04 4 -3.20921571e+04 -1.05920978e+05 -1.14971449e+05 5 1.70403829e+05 -1.69160124e+05 -4.33164130e+04 6 3.73975877e+04 6.71412688e+03 -4.61462056e+04 7 5.35752740e+03 -1.16299225e+04 6.75229919e+03 8 -3.78155461e+04 7.96790075e+03 1.67499252e+04 9 -7.75043187e+03 -3.22230254e+03 -7.59471959e+03 10 1.00227876e+04 2.39356706e+04 -2.25343406e+04 11 7.06321778e+03 -1.39210825e+04 1.36764099e+04 12 -7.52649132e+04 -1.44591120e+02 -6.97565632e+04 13 5.26015773e+02 -6.29929393e+03 -1.19582911e+04 14 1.00743426e+04 8.61400707e+03 -5.24385172e+03 15 2.72871469e+04 -2.89005896e+04 -1.25144144e+04 16 -8.85547283e+04 2.56178931e+03 -5.02734515e+04 17 -1.42097318e+04 -1.61965219e+04 6.66041452e+03 18 1.42942715e+04 1.14375893e+05 -1.02605386e+05 19 -8.15506049e+03 -1.22894578e+05 1.09073547e+05 20 -1.16603716e+04 5.20147658e+03 5.47710623e+03 21 7.34728232e+03 -1.01855087e+04 4.75795732e+03 22 9.78311167e+04 -2.34961092e+04 -6.40974744e+04 23 2.53821218e+04 -2.04853661e+04 3.73255765e+03 24 -6.37682827e+04 -9.87851360e+03 8.52791644e+04 25 1.18894415e+04 9.02585932e+04 1.21282585e+05 26 7.14992616e+04 3.05941960e+04 6.17600898e+04 27 -3.06159487e+04 6.90702901e+03 4.28950192e+04 28 -1.14233475e+04 3.08389219e+03 1.37107164e+04 29 -1.53719214e+04 3.45864862e+04 -3.55797155e+04 30 7.26815916e+04 3.62608104e+04 5.73812149e+04 31 1.80214336e+04 -2.74570118e+03 1.29869042e+04 32 -1.00084793e+04 1.80824812e+04 4.88610609e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pu (Configuration in file "config-T-Pu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 223818.64918136966 Forces: 1 -4.86369304e+04 -2.76967345e+04 -4.90956564e+03 2 -1.36590400e+05 2.16089420e+05 -2.03305021e+04 3 4.83927553e+03 -3.24558548e+04 4.47703265e+04 4 -3.20921571e+04 -1.05920978e+05 -1.14971449e+05 5 1.70403829e+05 -1.69160124e+05 -4.33164130e+04 6 3.73975877e+04 6.71412688e+03 -4.61462056e+04 7 5.35752740e+03 -1.16299225e+04 6.75229919e+03 8 -3.78155461e+04 7.96790075e+03 1.67499252e+04 9 -7.75043187e+03 -3.22230254e+03 -7.59471959e+03 10 1.00227876e+04 2.39356706e+04 -2.25343406e+04 11 7.06321778e+03 -1.39210825e+04 1.36764099e+04 12 -7.52649132e+04 -1.44591120e+02 -6.97565632e+04 13 5.26015773e+02 -6.29929393e+03 -1.19582911e+04 14 1.00743426e+04 8.61400707e+03 -5.24385172e+03 15 2.72871469e+04 -2.89005896e+04 -1.25144144e+04 16 -8.85547283e+04 2.56178931e+03 -5.02734515e+04 17 -1.42097318e+04 -1.61965219e+04 6.66041452e+03 18 1.42942715e+04 1.14375893e+05 -1.02605386e+05 19 -8.15506049e+03 -1.22894578e+05 1.09073547e+05 20 -1.16603716e+04 5.20147658e+03 5.47710623e+03 21 7.34728232e+03 -1.01855087e+04 4.75795732e+03 22 9.78311167e+04 -2.34961092e+04 -6.40974744e+04 23 2.53821218e+04 -2.04853661e+04 3.73255765e+03 24 -6.37682827e+04 -9.87851360e+03 8.52791644e+04 25 1.18894415e+04 9.02585932e+04 1.21282585e+05 26 7.14992616e+04 3.05941960e+04 6.17600898e+04 27 -3.06159487e+04 6.90702901e+03 4.28950192e+04 28 -1.14233475e+04 3.08389219e+03 1.37107164e+04 29 -1.53719214e+04 3.45864862e+04 -3.55797155e+04 30 7.26815916e+04 3.62608104e+04 5.73812149e+04 31 1.80214336e+04 -2.74570118e+03 1.29869042e+04 32 -1.00084793e+04 1.80824812e+04 4.88610609e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ra (Configuration in file "config-F-Ra.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6885347.472277086 Forces: 1 -5.63311324e+04 -1.57468064e+06 -1.36920462e+06 2 2.53557285e+06 -2.54740493e+06 -3.29366149e+05 3 2.53000343e+06 -1.22091233e+06 -2.75311609e+06 4 -1.41760523e+06 1.28501534e+06 5.89512151e+05 5 7.48727221e+03 -5.86140731e+04 -6.13544278e+04 6 3.28399214e+05 -4.24518960e+05 -3.46606135e+05 7 9.53574794e+05 -6.02705638e+05 -4.02431329e+05 8 -1.55253658e+05 6.44029483e+05 -9.05701886e+05 9 -3.10629075e+06 8.84200324e+05 -7.24720115e+05 10 8.78369565e+05 1.90544608e+06 -1.82217620e+05 11 5.23116614e+04 -4.29968682e+06 -2.55207520e+06 12 -1.39748859e+06 6.84513180e+05 -1.67230456e+05 13 -3.56503759e+06 -6.68523187e+05 -2.97342799e+06 14 8.55597066e+05 1.04590240e+06 -5.90076443e+05 15 4.96764221e+06 -2.89311391e+06 2.38325215e+06 16 -3.48908415e+06 2.92136422e+06 -1.58411986e+05 17 -3.38675695e+06 -5.85736927e+05 2.85707254e+06 18 4.04414068e+06 -2.25862088e+06 -6.63431236e+05 19 7.10462866e+04 -1.75516199e+05 2.80744340e+05 20 -1.33918620e+05 -2.55325764e+05 4.35825173e+05 21 -7.14258762e+05 -5.34356935e+05 6.67703070e+05 22 9.90393324e+05 -4.78850415e+05 9.24435977e+04 23 4.62683269e+04 -3.51868520e+04 4.05777240e+04 24 7.27624489e+04 3.66612226e+05 7.16980785e+05 25 -3.23306067e+06 3.27386758e+06 1.69285183e+06 26 1.74773971e+06 4.69093189e+06 2.65642292e+06 27 2.60611868e+05 -1.43155754e+05 4.27397137e+04 28 -2.31350437e+05 2.08532759e+05 3.41886835e+04 29 -8.36044044e+05 4.06076099e+05 1.98595892e+05 30 1.43180201e+06 3.51054936e+05 1.11441943e+06 31 2.69986546e+05 -2.36349329e+05 1.45603034e+05 32 -3.21228679e+05 3.25713033e+05 2.30438644e+05 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ra (Configuration in file "config-T-Ra.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6885347.472277086 Forces: 1 -5.63311324e+04 -1.57468064e+06 -1.36920462e+06 2 2.53557285e+06 -2.54740493e+06 -3.29366149e+05 3 2.53000343e+06 -1.22091233e+06 -2.75311609e+06 4 -1.41760523e+06 1.28501534e+06 5.89512151e+05 5 7.48727221e+03 -5.86140731e+04 -6.13544278e+04 6 3.28399214e+05 -4.24518960e+05 -3.46606135e+05 7 9.53574794e+05 -6.02705638e+05 -4.02431329e+05 8 -1.55253658e+05 6.44029483e+05 -9.05701886e+05 9 -3.10629075e+06 8.84200324e+05 -7.24720115e+05 10 8.78369565e+05 1.90544608e+06 -1.82217620e+05 11 5.23116614e+04 -4.29968682e+06 -2.55207520e+06 12 -1.39748859e+06 6.84513180e+05 -1.67230456e+05 13 -3.56503759e+06 -6.68523187e+05 -2.97342799e+06 14 8.55597066e+05 1.04590240e+06 -5.90076443e+05 15 4.96764221e+06 -2.89311391e+06 2.38325215e+06 16 -3.48908415e+06 2.92136422e+06 -1.58411986e+05 17 -3.38675695e+06 -5.85736927e+05 2.85707254e+06 18 4.04414068e+06 -2.25862088e+06 -6.63431236e+05 19 7.10462866e+04 -1.75516199e+05 2.80744340e+05 20 -1.33918620e+05 -2.55325764e+05 4.35825173e+05 21 -7.14258762e+05 -5.34356935e+05 6.67703070e+05 22 9.90393324e+05 -4.78850415e+05 9.24435977e+04 23 4.62683269e+04 -3.51868520e+04 4.05777240e+04 24 7.27624489e+04 3.66612226e+05 7.16980785e+05 25 -3.23306067e+06 3.27386758e+06 1.69285183e+06 26 1.74773971e+06 4.69093189e+06 2.65642292e+06 27 2.60611868e+05 -1.43155754e+05 4.27397137e+04 28 -2.31350437e+05 2.08532759e+05 3.41886835e+04 29 -8.36044044e+05 4.06076099e+05 1.98595892e+05 30 1.43180201e+06 3.51054936e+05 1.11441943e+06 31 2.69986546e+05 -2.36349329e+05 1.45603034e+05 32 -3.21228679e+05 3.25713033e+05 2.30438644e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = Rb (Configuration in file "config-F-Rb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1140729.1569373542 Forces: 1 -5.43328618e+04 -9.12615110e+04 -5.17715075e+04 2 8.20461245e+04 1.65846049e+04 -6.44457458e+04 3 -8.42598051e+04 -4.98699728e+04 4.95199583e+04 4 -1.88483349e+05 -6.79631884e+05 6.74583668e+05 5 3.68262335e+03 -8.34004397e+04 -9.88099531e+04 6 9.41974306e+04 1.08017341e+05 -1.65803960e+05 7 3.74569226e+04 -2.20117488e+05 5.50734321e+04 8 -2.64064766e+05 -2.44869906e+05 8.76631317e+04 9 -1.67364680e+05 4.73299703e+05 -7.67151691e+05 10 4.24243794e+03 1.75578127e+04 -2.54732435e+04 11 3.19313017e+05 2.95467985e+05 -1.85327683e+05 12 -6.95317439e+04 1.29765758e+05 3.03804738e+04 13 -3.10653980e+05 -1.20381067e+05 -2.92356015e+05 14 4.86512287e+05 2.13792409e+05 -2.44426483e+05 15 4.33944243e+05 1.87120385e+05 7.77192301e+04 16 -3.30328473e+05 5.08385096e+04 3.19512367e+05 17 -1.26695816e+04 -1.76383489e+04 2.09130223e+03 18 7.63640151e+04 -2.01917100e+05 1.87748143e+05 19 -2.93881783e+05 8.18885172e+04 3.68423124e+05 20 -1.18504201e+04 1.64557075e+03 1.39991556e+04 21 2.88004098e+05 -1.50240891e+05 -3.32783820e+05 22 3.76519999e+04 1.74301266e+05 -1.17709556e+05 23 7.77995914e+03 -1.22024624e+05 2.30706881e+05 24 3.99673218e+04 -1.59969677e+05 1.38960837e+05 25 -1.69595502e+05 8.17251935e+04 1.10090675e+05 26 6.73397441e+02 8.72050799e+04 -5.75210807e+04 27 -3.40664436e+05 -1.08056924e+05 1.22886557e+05 28 -8.52952344e+03 5.32617059e+03 8.58523854e+03 29 -7.15100048e+05 -1.47045088e+05 -9.88362581e+05 30 2.90701377e+04 2.56323418e+04 -6.12127688e+03 31 9.69058412e+05 1.41478104e+05 8.49837295e+05 32 1.11346527e+05 3.04778169e+05 7.02831269e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Rb (Configuration in file "config-T-Rb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1140729.1569373542 Forces: 1 -5.43328618e+04 -9.12615110e+04 -5.17715075e+04 2 8.20461245e+04 1.65846049e+04 -6.44457458e+04 3 -8.42598051e+04 -4.98699728e+04 4.95199583e+04 4 -1.88483349e+05 -6.79631884e+05 6.74583668e+05 5 3.68262335e+03 -8.34004397e+04 -9.88099531e+04 6 9.41974306e+04 1.08017341e+05 -1.65803960e+05 7 3.74569226e+04 -2.20117488e+05 5.50734321e+04 8 -2.64064766e+05 -2.44869906e+05 8.76631317e+04 9 -1.67364680e+05 4.73299703e+05 -7.67151691e+05 10 4.24243794e+03 1.75578127e+04 -2.54732435e+04 11 3.19313017e+05 2.95467985e+05 -1.85327683e+05 12 -6.95317439e+04 1.29765758e+05 3.03804738e+04 13 -3.10653980e+05 -1.20381067e+05 -2.92356015e+05 14 4.86512287e+05 2.13792409e+05 -2.44426483e+05 15 4.33944243e+05 1.87120385e+05 7.77192301e+04 16 -3.30328473e+05 5.08385096e+04 3.19512367e+05 17 -1.26695816e+04 -1.76383489e+04 2.09130223e+03 18 7.63640151e+04 -2.01917100e+05 1.87748143e+05 19 -2.93881783e+05 8.18885172e+04 3.68423124e+05 20 -1.18504201e+04 1.64557075e+03 1.39991556e+04 21 2.88004098e+05 -1.50240891e+05 -3.32783820e+05 22 3.76519999e+04 1.74301266e+05 -1.17709556e+05 23 7.77995914e+03 -1.22024624e+05 2.30706881e+05 24 3.99673218e+04 -1.59969677e+05 1.38960837e+05 25 -1.69595502e+05 8.17251935e+04 1.10090675e+05 26 6.73397441e+02 8.72050799e+04 -5.75210807e+04 27 -3.40664436e+05 -1.08056924e+05 1.22886557e+05 28 -8.52952344e+03 5.32617059e+03 8.58523854e+03 29 -7.15100048e+05 -1.47045088e+05 -9.88362581e+05 30 2.90701377e+04 2.56323418e+04 -6.12127688e+03 31 9.69058412e+05 1.41478104e+05 8.49837295e+05 32 1.11346527e+05 3.04778169e+05 7.02831269e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Re (Configuration in file "config-F-Re.xyz") ----------------------------------------------------------------------------------------------------- Energy = 99489.18540252298 Forces: 1 -2.41783542e+03 -5.81171518e+02 -2.97172579e+03 2 -3.03708259e+04 2.85703552e+04 -8.17115941e+03 3 2.55863009e+04 -1.64409551e+04 -1.74959676e+04 4 -9.67849714e+03 1.12806806e+04 -1.50952614e+04 5 2.51880064e+04 -3.70280311e+04 -1.32045405e+03 6 1.79172235e+03 1.91068172e+04 -2.18402578e+04 7 8.76072615e+03 -2.51412630e+04 1.65735771e+04 8 -1.38046598e+04 -4.22833743e+03 -1.64379216e+04 9 -3.18188627e+02 -1.13935875e+03 -1.77710002e+03 10 -3.41211509e+04 1.69465225e+02 -5.33600568e+04 11 -1.92199804e+04 -5.17778007e+03 -1.31641169e+04 12 -1.71520561e+03 3.10713503e+03 -8.75178143e+02 13 -6.12125597e+03 4.73462806e+02 -1.72611252e+04 14 6.88165609e+03 1.47867132e+04 -1.34438980e+04 15 9.89054981e+03 -7.62311501e+03 2.92258587e+04 16 3.70225394e+04 2.02580110e+04 5.03048046e+04 17 -1.79567496e+04 -1.15720741e+04 2.77580939e+04 18 -5.08650385e+03 -4.29017203e+04 -2.95772681e+04 19 -5.52590986e+04 -1.28677523e+04 5.73186812e+04 20 -3.03671157e+04 -1.28433753e+04 1.44922264e+04 21 4.75773792e+04 -9.14889393e+03 -5.51206700e+04 22 2.39636706e+04 4.14810588e+03 8.95296098e+03 23 5.09136576e+03 -4.74660608e+03 3.43383903e+03 24 -8.76997088e+03 -1.13559779e+04 2.00619702e+04 25 -1.35410760e+04 1.76455386e+04 5.78359007e+03 26 1.32309672e+04 2.81275390e+03 -1.85098415e+04 27 1.40115930e+04 3.23589053e+04 2.90231784e+04 28 -1.63969073e+04 2.86786496e+03 1.93564493e+04 29 3.00512913e+04 3.31571972e+04 3.96127554e+02 30 8.70688297e+02 2.50644057e+03 -1.87686694e+03 31 1.42293130e+04 8.71737371e+03 4.13070504e+03 32 9.97252323e+02 8.29591576e+02 1.48680688e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Re (Configuration in file "config-T-Re.xyz") ----------------------------------------------------------------------------------------------------- Energy = 99489.18540252298 Forces: 1 -2.41783542e+03 -5.81171518e+02 -2.97172579e+03 2 -3.03708259e+04 2.85703552e+04 -8.17115941e+03 3 2.55863009e+04 -1.64409551e+04 -1.74959676e+04 4 -9.67849714e+03 1.12806806e+04 -1.50952614e+04 5 2.51880064e+04 -3.70280311e+04 -1.32045405e+03 6 1.79172235e+03 1.91068172e+04 -2.18402578e+04 7 8.76072615e+03 -2.51412630e+04 1.65735771e+04 8 -1.38046598e+04 -4.22833743e+03 -1.64379216e+04 9 -3.18188627e+02 -1.13935875e+03 -1.77710002e+03 10 -3.41211509e+04 1.69465225e+02 -5.33600568e+04 11 -1.92199804e+04 -5.17778007e+03 -1.31641169e+04 12 -1.71520561e+03 3.10713503e+03 -8.75178143e+02 13 -6.12125597e+03 4.73462806e+02 -1.72611252e+04 14 6.88165609e+03 1.47867132e+04 -1.34438980e+04 15 9.89054981e+03 -7.62311501e+03 2.92258587e+04 16 3.70225394e+04 2.02580110e+04 5.03048046e+04 17 -1.79567496e+04 -1.15720741e+04 2.77580939e+04 18 -5.08650385e+03 -4.29017203e+04 -2.95772681e+04 19 -5.52590986e+04 -1.28677523e+04 5.73186812e+04 20 -3.03671157e+04 -1.28433753e+04 1.44922264e+04 21 4.75773792e+04 -9.14889393e+03 -5.51206700e+04 22 2.39636706e+04 4.14810588e+03 8.95296098e+03 23 5.09136576e+03 -4.74660608e+03 3.43383903e+03 24 -8.76997088e+03 -1.13559779e+04 2.00619702e+04 25 -1.35410760e+04 1.76455386e+04 5.78359007e+03 26 1.32309672e+04 2.81275390e+03 -1.85098415e+04 27 1.40115930e+04 3.23589053e+04 2.90231784e+04 28 -1.63969073e+04 2.86786496e+03 1.93564493e+04 29 3.00512913e+04 3.31571972e+04 3.96127554e+02 30 8.70688297e+02 2.50644057e+03 -1.87686694e+03 31 1.42293130e+04 8.71737371e+03 4.13070504e+03 32 9.97252323e+02 8.29591576e+02 1.48680688e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Rf (Configuration in file "config-F-Rf.xyz") ----------------------------------------------------------------------------------------------------- Energy = 199911.8993720322 Forces: 1 -7.60751625e+03 -1.28698386e+04 -7.45455061e+03 2 1.47246681e+04 2.89769652e+04 -4.02065622e+04 3 1.78995628e+04 -3.04822748e+04 2.84773336e+04 4 -2.53911616e+04 1.48380564e+04 1.08956619e+04 5 -1.18978008e+05 -1.23804434e+05 -2.39724739e+04 6 9.09845195e+04 2.16791786e+05 -1.35701039e+05 7 4.11377058e+04 -1.14423756e+05 1.42859498e+05 8 -2.10959665e+04 -2.86918093e+04 -4.37794186e+04 9 -9.27567757e+03 -2.33605314e+04 -2.89466365e+04 10 -6.14386888e+04 6.42534104e+04 -2.87599366e+04 11 -1.97479662e+04 -1.22160511e+04 -7.90234438e+03 12 -8.06144545e+03 2.89804973e+04 2.00903724e+04 13 6.39571150e+04 -8.89365326e+04 -3.05832044e+04 14 5.81936352e+03 7.42257706e+03 -6.76958074e+03 15 1.18267243e+05 -2.47195846e+04 -1.26898983e+05 16 -2.11314439e+03 9.02202755e+04 6.81103404e+02 17 -2.10626610e+04 -1.47417174e+04 -1.41440311e+04 18 -5.39336068e+04 -1.20149068e+04 2.09654997e+04 19 2.47634046e+04 2.47952043e+02 2.34791229e+04 20 -1.50384894e+04 1.01442118e+04 1.27314704e+03 21 -2.08733043e+03 -7.56146291e+03 -7.86260739e+03 22 4.53309991e+04 2.01424707e+03 3.17320970e+04 23 7.34566614e+03 -1.37997991e+03 6.82450864e+03 24 2.19176089e+04 -1.30473356e+04 1.14694759e+04 25 -2.63817475e+04 -4.63420894e+04 -2.58431621e+04 26 2.97454842e+04 1.95619143e+04 -2.95620325e+03 27 -1.44644888e+04 1.26556726e+04 9.70849843e+03 28 -6.86057980e+03 3.19644159e+04 4.68490803e+04 29 -1.02651800e+05 -1.74144078e+04 1.51184927e+05 30 3.41341495e+04 4.84145733e+04 5.87241241e+03 31 1.54412243e+04 -1.87857496e+04 1.13876342e+04 32 -1.52784366e+04 1.43059076e+04 8.03036011e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Rf (Configuration in file "config-T-Rf.xyz") ----------------------------------------------------------------------------------------------------- Energy = 199911.8993720322 Forces: 1 -7.60751625e+03 -1.28698386e+04 -7.45455061e+03 2 1.47246681e+04 2.89769652e+04 -4.02065622e+04 3 1.78995628e+04 -3.04822748e+04 2.84773336e+04 4 -2.53911616e+04 1.48380564e+04 1.08956619e+04 5 -1.18978008e+05 -1.23804434e+05 -2.39724739e+04 6 9.09845195e+04 2.16791786e+05 -1.35701039e+05 7 4.11377058e+04 -1.14423756e+05 1.42859498e+05 8 -2.10959665e+04 -2.86918093e+04 -4.37794186e+04 9 -9.27567757e+03 -2.33605314e+04 -2.89466365e+04 10 -6.14386888e+04 6.42534104e+04 -2.87599366e+04 11 -1.97479662e+04 -1.22160511e+04 -7.90234438e+03 12 -8.06144545e+03 2.89804973e+04 2.00903724e+04 13 6.39571150e+04 -8.89365326e+04 -3.05832044e+04 14 5.81936352e+03 7.42257706e+03 -6.76958074e+03 15 1.18267243e+05 -2.47195846e+04 -1.26898983e+05 16 -2.11314439e+03 9.02202755e+04 6.81103404e+02 17 -2.10626610e+04 -1.47417174e+04 -1.41440311e+04 18 -5.39336068e+04 -1.20149068e+04 2.09654997e+04 19 2.47634046e+04 2.47952043e+02 2.34791229e+04 20 -1.50384894e+04 1.01442118e+04 1.27314704e+03 21 -2.08733043e+03 -7.56146291e+03 -7.86260739e+03 22 4.53309991e+04 2.01424707e+03 3.17320970e+04 23 7.34566614e+03 -1.37997991e+03 6.82450864e+03 24 2.19176089e+04 -1.30473356e+04 1.14694759e+04 25 -2.63817475e+04 -4.63420894e+04 -2.58431621e+04 26 2.97454842e+04 1.95619143e+04 -2.95620325e+03 27 -1.44644888e+04 1.26556726e+04 9.70849843e+03 28 -6.86057980e+03 3.19644159e+04 4.68490803e+04 29 -1.02651800e+05 -1.74144078e+04 1.51184927e+05 30 3.41341495e+04 4.84145733e+04 5.87241241e+03 31 1.54412243e+04 -1.87857496e+04 1.13876342e+04 32 -1.52784366e+04 1.43059076e+04 8.03036011e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Rg (Configuration in file "config-F-Rg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2823.23837007828 Forces: 1 -3.66477551e+01 -3.47307393e+01 -5.72796063e+01 2 3.03137353e+03 -3.22638723e+03 -9.11055119e+02 3 1.86199209e+02 -2.26062120e+02 -2.59196451e+02 4 -3.50972811e+02 3.34132951e+01 -3.13792014e+02 5 -3.43102537e+03 -2.50365353e+03 -7.79263682e+01 6 3.23592199e+03 3.02111232e+03 -6.00437432e+02 7 1.99376719e+02 -5.31334291e+02 6.81232950e+02 8 2.00404309e+03 -2.19627605e+03 3.40586282e+02 9 -3.55105428e+03 2.76100059e+03 4.63958072e+02 10 1.41515499e+02 1.98863936e+02 -8.75274181e+01 11 -2.34787679e+03 1.74725335e+03 -9.53997645e+01 12 -9.77807446e+00 1.15400096e+01 -1.65766126e+01 13 2.93013152e+02 1.54013592e+02 -4.16493872e+02 14 3.46623186e+01 5.27487884e+01 -4.70052024e+01 15 1.46162252e+02 3.28462705e+02 -2.86052485e+02 16 7.47498326e+02 4.11086981e+02 -6.58170556e+02 17 -2.25959343e+02 -4.70665183e+02 -3.23647625e+01 18 2.07296352e+02 2.65443737e+02 -1.38957958e+01 19 -4.45255409e+02 -4.73722352e+02 3.44776264e+02 20 -2.27575254e+02 -2.92953155e+01 4.35537301e+02 21 3.73334001e+02 -5.16620379e+02 -3.62294950e+02 22 1.96514262e+02 -3.43179556e+02 5.08315859e+02 23 2.29581292e+01 -1.15613257e+01 1.33247102e+01 24 5.10167475e+02 5.39779279e+02 3.04452706e+02 25 -4.93762497e+02 5.11618690e+02 -2.57253928e+02 26 -2.09867140e+03 1.58606443e+03 1.15246548e+02 27 3.76059755e+02 -3.41929573e+02 4.48337190e+02 28 -3.15529163e+02 3.58355214e+02 -1.63442742e+01 29 1.42460871e+03 -1.43750345e+03 4.41580749e+02 30 4.84227259e+01 7.31212407e+01 -6.36308107e+01 31 2.72080512e+02 -7.46918032e+01 2.51854227e+02 32 8.29001407e+01 3.63734741e+02 2.23494564e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Rg (Configuration in file "config-T-Rg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2823.23837007828 Forces: 1 -3.66477551e+01 -3.47307393e+01 -5.72796063e+01 2 3.03137353e+03 -3.22638723e+03 -9.11055119e+02 3 1.86199209e+02 -2.26062120e+02 -2.59196451e+02 4 -3.50972811e+02 3.34132951e+01 -3.13792014e+02 5 -3.43102537e+03 -2.50365353e+03 -7.79263682e+01 6 3.23592199e+03 3.02111232e+03 -6.00437432e+02 7 1.99376719e+02 -5.31334291e+02 6.81232950e+02 8 2.00404309e+03 -2.19627605e+03 3.40586282e+02 9 -3.55105428e+03 2.76100059e+03 4.63958072e+02 10 1.41515499e+02 1.98863936e+02 -8.75274181e+01 11 -2.34787679e+03 1.74725335e+03 -9.53997645e+01 12 -9.77807446e+00 1.15400096e+01 -1.65766126e+01 13 2.93013152e+02 1.54013592e+02 -4.16493872e+02 14 3.46623186e+01 5.27487884e+01 -4.70052024e+01 15 1.46162252e+02 3.28462705e+02 -2.86052485e+02 16 7.47498326e+02 4.11086981e+02 -6.58170556e+02 17 -2.25959343e+02 -4.70665183e+02 -3.23647625e+01 18 2.07296352e+02 2.65443737e+02 -1.38957958e+01 19 -4.45255409e+02 -4.73722352e+02 3.44776264e+02 20 -2.27575254e+02 -2.92953155e+01 4.35537301e+02 21 3.73334001e+02 -5.16620379e+02 -3.62294950e+02 22 1.96514262e+02 -3.43179556e+02 5.08315859e+02 23 2.29581292e+01 -1.15613257e+01 1.33247102e+01 24 5.10167475e+02 5.39779279e+02 3.04452706e+02 25 -4.93762497e+02 5.11618690e+02 -2.57253928e+02 26 -2.09867140e+03 1.58606443e+03 1.15246548e+02 27 3.76059755e+02 -3.41929573e+02 4.48337190e+02 28 -3.15529163e+02 3.58355214e+02 -1.63442742e+01 29 1.42460871e+03 -1.43750345e+03 4.41580749e+02 30 4.84227259e+01 7.31212407e+01 -6.36308107e+01 31 2.72080512e+02 -7.46918032e+01 2.51854227e+02 32 8.29001407e+01 3.63734741e+02 2.23494564e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Rh (Configuration in file "config-F-Rh.xyz") ----------------------------------------------------------------------------------------------------- Energy = 24078.688923759026 Forces: 1 -2.96388919e+03 -9.20833559e+02 -2.14073804e+03 2 9.38798988e+02 1.70817710e+03 -2.33190669e+03 3 1.93477893e+03 -2.64046603e+03 2.60493310e+03 4 -4.35219339e+03 -2.80046079e+03 -5.20816796e+03 5 -3.20477713e+03 -1.67200486e+03 -4.21804681e+03 6 1.95334754e+04 -1.34195284e+03 -1.80015704e+04 7 4.05152332e+03 -4.41828929e+02 4.16277819e+03 8 -2.13353532e+04 3.08334581e+02 1.60624785e+04 9 -5.78871801e+03 -7.03495894e+03 -2.54489795e+03 10 -2.79321302e+03 1.26027448e+04 -3.96741112e+02 11 3.26855762e+03 -2.30117447e+03 -3.96429157e+03 12 -1.69312770e+03 2.55948783e+03 1.57672941e+03 13 8.30894719e+03 -6.95302215e+03 -1.40087835e+03 14 3.13196701e+02 5.16348112e+02 -4.15875689e+02 15 1.18089482e+02 3.48471509e+03 -6.70486009e+03 16 1.09737067e+04 1.49229359e+03 -9.54006463e+03 17 -7.44161551e+02 -8.40893912e+02 2.07575564e+02 18 4.47031543e+03 -1.58653465e+03 2.71539267e+03 19 -1.25022922e+02 -2.39736960e+02 3.02062018e+02 20 -3.91905606e+02 -2.03960894e+03 3.14023350e+03 21 -7.25170172e+03 -2.45957930e+03 -6.89396008e+03 22 2.55649548e+03 -6.10775639e+03 3.31808675e+03 23 8.06057403e+03 8.20787745e+02 6.95706018e+03 24 -1.14372738e+03 1.04768484e+03 6.55670709e+02 25 -4.51557040e+03 2.05039886e+03 2.16346481e+02 26 -1.00076575e+04 5.18361764e+03 1.04375099e+04 27 1.08055351e+04 -6.65698057e+03 3.64974295e+03 28 -1.06387414e+04 9.38507437e+03 1.21925827e+03 29 -3.28423981e+03 -5.15870711e+03 -4.54696235e+03 30 2.46220676e+03 4.42565938e+03 2.34908081e+03 31 2.39160192e+03 4.01438942e+02 4.41921134e+03 32 4.61969303e+01 5.20973747e+03 4.31481132e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Rh (Configuration in file "config-T-Rh.xyz") ----------------------------------------------------------------------------------------------------- Energy = 24078.688923759026 Forces: 1 -2.96388919e+03 -9.20833559e+02 -2.14073804e+03 2 9.38798988e+02 1.70817710e+03 -2.33190669e+03 3 1.93477893e+03 -2.64046603e+03 2.60493310e+03 4 -4.35219339e+03 -2.80046079e+03 -5.20816796e+03 5 -3.20477713e+03 -1.67200486e+03 -4.21804681e+03 6 1.95334754e+04 -1.34195284e+03 -1.80015704e+04 7 4.05152332e+03 -4.41828929e+02 4.16277819e+03 8 -2.13353532e+04 3.08334581e+02 1.60624785e+04 9 -5.78871801e+03 -7.03495894e+03 -2.54489795e+03 10 -2.79321302e+03 1.26027448e+04 -3.96741112e+02 11 3.26855762e+03 -2.30117447e+03 -3.96429157e+03 12 -1.69312770e+03 2.55948783e+03 1.57672941e+03 13 8.30894719e+03 -6.95302215e+03 -1.40087835e+03 14 3.13196701e+02 5.16348112e+02 -4.15875689e+02 15 1.18089482e+02 3.48471509e+03 -6.70486009e+03 16 1.09737067e+04 1.49229359e+03 -9.54006463e+03 17 -7.44161551e+02 -8.40893912e+02 2.07575564e+02 18 4.47031543e+03 -1.58653465e+03 2.71539267e+03 19 -1.25022922e+02 -2.39736960e+02 3.02062018e+02 20 -3.91905606e+02 -2.03960894e+03 3.14023350e+03 21 -7.25170172e+03 -2.45957930e+03 -6.89396008e+03 22 2.55649548e+03 -6.10775639e+03 3.31808675e+03 23 8.06057403e+03 8.20787745e+02 6.95706018e+03 24 -1.14372738e+03 1.04768484e+03 6.55670709e+02 25 -4.51557040e+03 2.05039886e+03 2.16346481e+02 26 -1.00076575e+04 5.18361764e+03 1.04375099e+04 27 1.08055351e+04 -6.65698057e+03 3.64974295e+03 28 -1.06387414e+04 9.38507437e+03 1.21925827e+03 29 -3.28423981e+03 -5.15870711e+03 -4.54696235e+03 30 2.46220676e+03 4.42565938e+03 2.34908081e+03 31 2.39160192e+03 4.01438942e+02 4.41921134e+03 32 4.61969303e+01 5.20973747e+03 4.31481132e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Rn (Configuration in file "config-F-Rn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 388.0038339146011 Forces: 1 -5.18141219e+00 -5.28916870e+00 -5.10160884e+00 2 -7.70364642e+00 -4.69109578e+00 -3.73436661e+01 3 -4.39990273e+01 -1.06823257e+02 3.35148109e+00 4 -3.26235801e+01 4.32888812e+01 -4.10635861e+01 5 -1.99952996e+01 -7.36003385e+01 -4.94859073e+01 6 2.03710504e+02 -1.29620411e+02 -1.17493018e+01 7 7.30978891e+01 -5.54087641e+01 -2.30322167e+01 8 1.75285836e+01 1.04688535e+02 3.28299487e+01 9 -2.76389486e+02 -5.10502665e+01 -1.57059713e+02 10 3.61455925e+00 2.07182525e+02 -1.17851789e+02 11 2.61240770e+02 -1.64873441e+02 2.34655732e+02 12 -3.49158438e+01 1.43061697e+02 -8.37077795e+01 13 -1.58008622e+02 1.66317961e+02 -3.42092518e+01 14 2.33930556e+01 2.07206602e+01 -1.09512993e+01 15 5.76957052e+01 4.14306421e+01 -1.56695790e+02 16 1.12220086e+01 4.31031379e+01 -8.49401134e+01 17 -2.07970834e+01 -3.75243473e+01 3.18448649e+01 18 -4.65734682e+01 -3.04948408e+01 -3.37884541e+01 19 -1.03988949e+01 -6.87758373e+00 1.94024188e+01 20 -1.40601618e+01 -3.14161741e-01 1.90078210e+01 21 -5.05625943e+01 -1.46942337e+01 1.00594992e+00 22 3.67992111e+01 -8.26795682e+01 1.01617388e+02 23 3.33114087e+01 -4.86840877e+00 3.16854490e+01 24 4.10511049e+01 -1.36779928e+01 5.76720266e+01 25 -2.61925334e+01 -1.25573144e+02 9.16418513e+01 26 -4.18888637e+01 2.31724635e+01 5.18757986e+01 27 5.74731132e+01 -5.44558317e+01 3.55643820e+01 28 -8.19042670e+01 8.17169125e+01 2.17686384e+01 29 -3.25669921e+01 8.06372476e+00 4.40875690e+01 30 6.61118267e+01 6.57755929e+01 5.71642430e+01 31 3.41644983e+01 -2.20456640e+01 4.15481742e+00 32 -1.66524621e+01 3.60397865e+01 7.65009714e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Rn (Configuration in file "config-T-Rn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 388.0038339146011 Forces: 1 -5.18141219e+00 -5.28916870e+00 -5.10160884e+00 2 -7.70364642e+00 -4.69109578e+00 -3.73436661e+01 3 -4.39990273e+01 -1.06823257e+02 3.35148109e+00 4 -3.26235801e+01 4.32888812e+01 -4.10635861e+01 5 -1.99952996e+01 -7.36003385e+01 -4.94859073e+01 6 2.03710504e+02 -1.29620411e+02 -1.17493018e+01 7 7.30978891e+01 -5.54087641e+01 -2.30322167e+01 8 1.75285836e+01 1.04688535e+02 3.28299487e+01 9 -2.76389486e+02 -5.10502665e+01 -1.57059713e+02 10 3.61455925e+00 2.07182525e+02 -1.17851789e+02 11 2.61240770e+02 -1.64873441e+02 2.34655732e+02 12 -3.49158438e+01 1.43061697e+02 -8.37077795e+01 13 -1.58008622e+02 1.66317961e+02 -3.42092518e+01 14 2.33930556e+01 2.07206602e+01 -1.09512993e+01 15 5.76957052e+01 4.14306421e+01 -1.56695790e+02 16 1.12220086e+01 4.31031379e+01 -8.49401134e+01 17 -2.07970834e+01 -3.75243473e+01 3.18448649e+01 18 -4.65734682e+01 -3.04948408e+01 -3.37884541e+01 19 -1.03988949e+01 -6.87758373e+00 1.94024188e+01 20 -1.40601618e+01 -3.14161741e-01 1.90078210e+01 21 -5.05625943e+01 -1.46942337e+01 1.00594992e+00 22 3.67992111e+01 -8.26795682e+01 1.01617388e+02 23 3.33114087e+01 -4.86840877e+00 3.16854490e+01 24 4.10511049e+01 -1.36779928e+01 5.76720266e+01 25 -2.61925334e+01 -1.25573144e+02 9.16418513e+01 26 -4.18888637e+01 2.31724635e+01 5.18757986e+01 27 5.74731132e+01 -5.44558317e+01 3.55643820e+01 28 -8.19042670e+01 8.17169125e+01 2.17686384e+01 29 -3.25669921e+01 8.06372476e+00 4.40875690e+01 30 6.61118267e+01 6.57755929e+01 5.71642430e+01 31 3.41644983e+01 -2.20456640e+01 4.15481742e+00 32 -1.66524621e+01 3.60397865e+01 7.65009714e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ru (Configuration in file "config-F-Ru.xyz") ----------------------------------------------------------------------------------------------------- Energy = 18505.695197859604 Forces: 1 -1.72188827e+02 -1.25192132e+02 -2.05437064e+02 2 -1.23908058e+03 -8.43612710e+02 -1.42493563e+03 3 -6.16758372e+03 -5.03899947e+03 1.68243023e+03 4 -2.65712692e+03 -1.01154397e+04 -9.06593407e+03 5 2.76691171e+03 -4.54462242e+03 -5.81672889e+03 6 6.43746242e+02 5.56725624e+02 -1.32192342e+03 7 5.67869844e+02 -4.78005603e+03 -3.53732470e+03 8 2.04383296e+03 8.70112788e+03 2.95982570e+03 9 -3.82868039e+03 -2.41688523e+03 -2.95929203e+03 10 1.69990240e+03 3.85155458e+03 -1.23819159e+03 11 7.60162727e+03 5.54613737e+02 -4.27676515e+03 12 -2.48822742e+03 1.92160769e+03 4.68835713e+01 13 1.52225794e+03 3.68097056e+00 -4.20804529e+02 14 1.57108564e+03 7.28046405e+03 -7.03776817e+03 15 -1.63621513e+02 -7.30726941e+03 6.50276601e+03 16 -1.32029178e+03 7.03441425e+02 3.24105968e+02 17 -3.50490217e+02 -9.14314505e+02 -2.33729005e+02 18 9.75672463e+02 -4.90710313e+03 7.54095996e+02 19 -1.87828804e+03 -1.55381044e+03 1.29805111e+03 20 -2.56242934e+03 -1.12499640e+03 1.88642034e+03 21 1.15331087e+03 -2.84951712e+03 -2.71529558e+03 22 2.78526560e+03 6.43062958e+03 3.27093707e+03 23 2.40282605e+03 -5.24427133e+03 2.70808822e+03 24 -3.96077914e+02 4.03310051e+03 2.32504912e+03 25 -8.09830271e+03 1.15580430e+04 1.28270101e+04 26 2.92944300e+03 6.95370932e+02 -1.90650818e+03 27 1.73481832e+03 2.38323511e+03 1.81072439e+03 28 -2.14473413e+03 5.89841842e+02 3.07066561e+03 29 2.54209136e+03 2.12704067e+03 -1.64855673e+02 30 5.35395978e+03 1.44092896e+01 -6.92749457e+03 31 7.47113307e+02 -1.98475800e+03 1.59889036e+03 32 -5.57461125e+03 2.34596112e+03 6.18704447e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ru (Configuration in file "config-T-Ru.xyz") ----------------------------------------------------------------------------------------------------- Energy = 18505.695197859604 Forces: 1 -1.72188827e+02 -1.25192132e+02 -2.05437064e+02 2 -1.23908058e+03 -8.43612710e+02 -1.42493563e+03 3 -6.16758372e+03 -5.03899947e+03 1.68243023e+03 4 -2.65712692e+03 -1.01154397e+04 -9.06593407e+03 5 2.76691171e+03 -4.54462242e+03 -5.81672889e+03 6 6.43746242e+02 5.56725624e+02 -1.32192342e+03 7 5.67869844e+02 -4.78005603e+03 -3.53732470e+03 8 2.04383296e+03 8.70112788e+03 2.95982570e+03 9 -3.82868039e+03 -2.41688523e+03 -2.95929203e+03 10 1.69990240e+03 3.85155458e+03 -1.23819159e+03 11 7.60162727e+03 5.54613737e+02 -4.27676515e+03 12 -2.48822742e+03 1.92160769e+03 4.68835713e+01 13 1.52225794e+03 3.68097056e+00 -4.20804529e+02 14 1.57108564e+03 7.28046405e+03 -7.03776817e+03 15 -1.63621513e+02 -7.30726941e+03 6.50276601e+03 16 -1.32029178e+03 7.03441425e+02 3.24105968e+02 17 -3.50490217e+02 -9.14314505e+02 -2.33729005e+02 18 9.75672463e+02 -4.90710313e+03 7.54095996e+02 19 -1.87828804e+03 -1.55381044e+03 1.29805111e+03 20 -2.56242934e+03 -1.12499640e+03 1.88642034e+03 21 1.15331087e+03 -2.84951712e+03 -2.71529558e+03 22 2.78526560e+03 6.43062958e+03 3.27093707e+03 23 2.40282605e+03 -5.24427133e+03 2.70808822e+03 24 -3.96077914e+02 4.03310051e+03 2.32504912e+03 25 -8.09830271e+03 1.15580430e+04 1.28270101e+04 26 2.92944300e+03 6.95370932e+02 -1.90650818e+03 27 1.73481832e+03 2.38323511e+03 1.81072439e+03 28 -2.14473413e+03 5.89841842e+02 3.07066561e+03 29 2.54209136e+03 2.12704067e+03 -1.64855673e+02 30 5.35395978e+03 1.44092896e+01 -6.92749457e+03 31 7.47113307e+02 -1.98475800e+03 1.59889036e+03 32 -5.57461125e+03 2.34596112e+03 6.18704447e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = S (Configuration in file "config-F-S.xyz") ----------------------------------------------------------------------------------------------------- Energy = -304.3192737099084 Forces: 1 -1.28011331e-01 -9.12858158e+01 -7.69607866e+01 2 1.21057591e+01 -1.40278650e+01 -4.90375156e+00 3 2.29059062e+02 -7.35426008e+01 -1.91532401e+02 4 -3.26094778e+00 1.27591687e+02 7.37492943e+01 5 -3.07727584e+00 1.54925245e+01 1.63138552e+01 6 3.19999018e+01 -4.38340604e+01 1.38521072e+01 7 1.66380030e+01 8.27694846e+00 -1.99758949e+01 8 1.87423816e+01 1.30581509e+02 -2.17404243e+02 9 -3.60185856e+00 -1.25764293e+02 -1.46716634e+02 10 2.24883246e+01 3.51751107e+00 1.10791017e+01 11 -7.61052500e+01 7.09870654e+01 -1.22447389e+02 12 9.38679870e+00 9.29195429e+01 1.62997237e+02 13 -7.65732007e+01 -7.25812074e+01 -6.21974436e+01 14 7.45083076e+01 4.96749984e+01 -3.06559172e+01 15 -2.21799918e+00 -5.84844050e+01 -4.06209844e+01 16 -2.27636369e+01 5.42373008e+01 8.07529553e+01 17 -2.60569726e+02 -4.13409609e+00 1.71957778e+02 18 2.80398006e+01 2.77467530e+01 6.38916649e+01 19 6.37831946e+01 -8.47786130e+01 2.02969551e+01 20 -5.90160322e+01 2.79315319e+01 6.55236541e+01 21 -2.02759799e+01 -2.26699000e+02 1.49437595e+02 22 1.06786790e+02 -1.24217508e+02 -1.67298356e+02 23 3.22830623e+01 -2.43880127e+01 -7.73395129e+00 24 -9.58252900e+01 5.53375353e+01 1.27344877e+02 25 -2.22218493e-01 6.99483110e+01 -7.66036162e+01 26 -3.40570975e+01 2.65599100e+01 4.99051005e+01 27 -8.98919805e+01 -3.00549567e+01 5.72431439e+01 28 8.78534916e+00 -1.18139195e+01 -1.01756973e+01 29 6.29084547e+01 5.88251259e+01 -1.23384308e+01 30 -2.07349544e+01 3.62688680e+01 4.09972812e+01 31 2.00536973e+01 1.07325586e+02 9.62603711e+01 32 3.07525725e+01 2.23836452e+01 -1.40374743e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = S (Configuration in file "config-T-S.xyz") ----------------------------------------------------------------------------------------------------- Energy = -304.3192737099084 Forces: 1 -1.28011331e-01 -9.12858158e+01 -7.69607866e+01 2 1.21057591e+01 -1.40278650e+01 -4.90375156e+00 3 2.29059062e+02 -7.35426008e+01 -1.91532401e+02 4 -3.26094778e+00 1.27591687e+02 7.37492943e+01 5 -3.07727584e+00 1.54925245e+01 1.63138552e+01 6 3.19999018e+01 -4.38340604e+01 1.38521072e+01 7 1.66380030e+01 8.27694846e+00 -1.99758949e+01 8 1.87423816e+01 1.30581509e+02 -2.17404243e+02 9 -3.60185856e+00 -1.25764293e+02 -1.46716634e+02 10 2.24883246e+01 3.51751107e+00 1.10791017e+01 11 -7.61052500e+01 7.09870654e+01 -1.22447389e+02 12 9.38679870e+00 9.29195429e+01 1.62997237e+02 13 -7.65732007e+01 -7.25812074e+01 -6.21974436e+01 14 7.45083076e+01 4.96749984e+01 -3.06559172e+01 15 -2.21799918e+00 -5.84844050e+01 -4.06209844e+01 16 -2.27636369e+01 5.42373008e+01 8.07529553e+01 17 -2.60569726e+02 -4.13409609e+00 1.71957778e+02 18 2.80398006e+01 2.77467530e+01 6.38916649e+01 19 6.37831946e+01 -8.47786130e+01 2.02969551e+01 20 -5.90160322e+01 2.79315319e+01 6.55236541e+01 21 -2.02759799e+01 -2.26699000e+02 1.49437595e+02 22 1.06786790e+02 -1.24217508e+02 -1.67298356e+02 23 3.22830623e+01 -2.43880127e+01 -7.73395129e+00 24 -9.58252900e+01 5.53375353e+01 1.27344877e+02 25 -2.22218493e-01 6.99483110e+01 -7.66036162e+01 26 -3.40570975e+01 2.65599100e+01 4.99051005e+01 27 -8.98919805e+01 -3.00549567e+01 5.72431439e+01 28 8.78534916e+00 -1.18139195e+01 -1.01756973e+01 29 6.29084547e+01 5.88251259e+01 -1.23384308e+01 30 -2.07349544e+01 3.62688680e+01 4.09972812e+01 31 2.00536973e+01 1.07325586e+02 9.62603711e+01 32 3.07525725e+01 2.23836452e+01 -1.40374743e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Sb (Configuration in file "config-F-Sb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 58391.67216239767 Forces: 1 -1.38016604e+02 -9.61425174e+01 -9.71935994e+01 2 2.73783253e+03 -4.09447282e+03 -3.49859759e+03 3 4.42819338e+04 8.17351540e+03 -4.26570369e+04 4 -1.66662291e+04 -1.80384621e+04 1.78663849e+03 5 -1.59774584e+03 -6.26612508e+01 -1.69920841e+03 6 5.83937632e+02 -2.22611109e+02 -3.47693421e+02 7 2.09102235e+03 -8.95052013e+02 1.18623097e+03 8 -1.08447306e+04 1.49136910e+02 -1.99700718e+04 9 -5.88196416e+03 2.44752929e+03 -3.35858604e+03 10 -3.72500388e+03 2.49238086e+03 -2.76322557e+03 11 1.87519874e+04 1.76761085e+04 1.11839011e+03 12 -2.94757334e+02 9.26918738e+02 6.22698081e+02 13 2.06131080e+03 -1.49143890e+03 -6.98295349e+02 14 1.07920450e+02 8.65468701e+01 -2.74720743e+01 15 2.43972943e+03 1.37738403e+03 -1.30742647e+03 16 9.15402258e+04 -1.13366254e+04 -1.15753778e+05 17 -4.42171006e+04 -9.47797020e+03 4.29338822e+04 18 1.13614088e+03 4.12063049e+03 -6.69836396e+03 19 -1.92551588e+03 -7.99526864e+03 5.54776554e+03 20 -4.66937060e+03 -1.67376134e+02 3.88715695e+03 21 -9.84988627e+03 -1.27817286e+04 -6.24241697e+03 22 2.23015053e+04 1.46512717e+04 -2.32402977e+04 23 5.61353486e+04 -6.94434717e+04 2.33625620e+04 24 -4.89376897e+04 5.28883919e+04 2.09820997e+04 25 -3.66299928e+03 2.10006954e+03 2.92150297e+02 26 -8.97607644e+04 1.17327469e+04 1.18748137e+05 27 3.53874581e+03 -1.10822002e+03 1.91937055e+03 28 -1.71935367e+03 2.56246795e+03 4.28612616e+02 29 -5.65190416e+03 1.40684943e+04 3.22616556e+03 30 1.68411536e+03 4.33245540e+02 -1.60899485e+03 31 2.65618760e+03 -4.62785044e+02 2.18339989e+03 32 -2.50491165e+03 1.78744750e+03 1.74339950e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Sb (Configuration in file "config-T-Sb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 58391.67216239767 Forces: 1 -1.38016604e+02 -9.61425174e+01 -9.71935994e+01 2 2.73783253e+03 -4.09447282e+03 -3.49859759e+03 3 4.42819338e+04 8.17351540e+03 -4.26570369e+04 4 -1.66662291e+04 -1.80384621e+04 1.78663849e+03 5 -1.59774584e+03 -6.26612508e+01 -1.69920841e+03 6 5.83937632e+02 -2.22611109e+02 -3.47693421e+02 7 2.09102235e+03 -8.95052013e+02 1.18623097e+03 8 -1.08447306e+04 1.49136910e+02 -1.99700718e+04 9 -5.88196416e+03 2.44752929e+03 -3.35858604e+03 10 -3.72500388e+03 2.49238086e+03 -2.76322557e+03 11 1.87519874e+04 1.76761085e+04 1.11839011e+03 12 -2.94757334e+02 9.26918738e+02 6.22698081e+02 13 2.06131080e+03 -1.49143890e+03 -6.98295349e+02 14 1.07920450e+02 8.65468701e+01 -2.74720743e+01 15 2.43972943e+03 1.37738403e+03 -1.30742647e+03 16 9.15402258e+04 -1.13366254e+04 -1.15753778e+05 17 -4.42171006e+04 -9.47797020e+03 4.29338822e+04 18 1.13614088e+03 4.12063049e+03 -6.69836396e+03 19 -1.92551588e+03 -7.99526864e+03 5.54776554e+03 20 -4.66937060e+03 -1.67376134e+02 3.88715695e+03 21 -9.84988627e+03 -1.27817286e+04 -6.24241697e+03 22 2.23015053e+04 1.46512717e+04 -2.32402977e+04 23 5.61353486e+04 -6.94434717e+04 2.33625620e+04 24 -4.89376897e+04 5.28883919e+04 2.09820997e+04 25 -3.66299928e+03 2.10006954e+03 2.92150297e+02 26 -8.97607644e+04 1.17327469e+04 1.18748137e+05 27 3.53874581e+03 -1.10822002e+03 1.91937055e+03 28 -1.71935367e+03 2.56246795e+03 4.28612616e+02 29 -5.65190416e+03 1.40684943e+04 3.22616556e+03 30 1.68411536e+03 4.33245540e+02 -1.60899485e+03 31 2.65618760e+03 -4.62785044e+02 2.18339989e+03 32 -2.50491165e+03 1.78744750e+03 1.74339950e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Sc (Configuration in file "config-F-Sc.xyz") ----------------------------------------------------------------------------------------------------- Energy = 135491.9277348159 Forces: 1 -1.32283568e+04 -1.59871186e+04 -3.63752913e+03 2 1.05037871e+04 1.93008919e+04 -2.83582233e+03 3 1.79622888e+02 -1.72145834e+04 -1.04608358e+04 4 -1.38974211e+04 -6.11563265e+03 -8.96287704e+02 5 5.97753153e+03 -6.04828246e+03 -2.05673041e+03 6 1.60132220e+03 -1.69906844e+03 -2.19828374e+03 7 6.87193816e+04 -9.09413567e+04 -3.25462776e+04 8 -7.54784216e+04 6.51852572e+04 -2.31098885e+04 9 -1.12534210e+04 -2.09189770e+04 -2.11282908e+04 10 3.26248891e+04 6.83527283e+03 -2.41207920e+04 11 2.43443897e+04 5.71515937e+04 -6.22766061e+04 12 -2.79371802e+04 2.24956266e+04 3.84401334e+04 13 -3.14829428e+04 -1.51695830e+04 -1.96181872e+04 14 1.27305781e+04 2.53801760e+04 -2.57983455e+04 15 2.93407637e+04 -2.31275229e+04 3.18792631e+04 16 -1.62689675e+04 1.40246101e+04 -6.86096112e+03 17 -1.02366610e+04 -3.53932275e+04 -2.49203796e+04 18 5.14976802e+04 -9.10812663e+04 3.52714871e+04 19 5.22233923e+03 -2.36592524e+03 5.83149324e+03 20 -1.41983504e+04 9.95895661e+03 4.75126403e+04 21 -9.57316652e+03 -8.61655177e+03 7.04756516e+03 22 2.67207654e+04 2.91635301e+04 3.14407261e+04 23 4.35077889e+03 -8.68172648e+03 9.31756107e+03 24 -3.28068750e+04 -3.42480043e+04 9.14598461e+03 25 -6.56866904e+04 7.06421734e+04 5.47714470e+03 26 -2.74038974e+04 8.00531918e+03 -4.28124113e+04 27 6.53393129e+03 -9.47083741e+03 2.62636106e+04 28 -3.28275859e+03 4.16160841e+03 2.29880975e+03 29 5.59388977e+02 7.13719495e+03 -6.18075299e+03 30 1.52698966e+04 5.12617055e+03 1.50312033e+04 31 2.93084818e+04 2.78955304e+04 1.16414395e+04 32 2.72495819e+04 1.46157523e+04 3.48593201e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Sc (Configuration in file "config-T-Sc.xyz") ----------------------------------------------------------------------------------------------------- Energy = 135491.9277348159 Forces: 1 -1.32283568e+04 -1.59871186e+04 -3.63752913e+03 2 1.05037871e+04 1.93008919e+04 -2.83582233e+03 3 1.79622888e+02 -1.72145834e+04 -1.04608358e+04 4 -1.38974211e+04 -6.11563265e+03 -8.96287704e+02 5 5.97753153e+03 -6.04828246e+03 -2.05673041e+03 6 1.60132220e+03 -1.69906844e+03 -2.19828374e+03 7 6.87193816e+04 -9.09413567e+04 -3.25462776e+04 8 -7.54784216e+04 6.51852572e+04 -2.31098885e+04 9 -1.12534210e+04 -2.09189770e+04 -2.11282908e+04 10 3.26248891e+04 6.83527283e+03 -2.41207920e+04 11 2.43443897e+04 5.71515937e+04 -6.22766061e+04 12 -2.79371802e+04 2.24956266e+04 3.84401334e+04 13 -3.14829428e+04 -1.51695830e+04 -1.96181872e+04 14 1.27305781e+04 2.53801760e+04 -2.57983455e+04 15 2.93407637e+04 -2.31275229e+04 3.18792631e+04 16 -1.62689675e+04 1.40246101e+04 -6.86096112e+03 17 -1.02366610e+04 -3.53932275e+04 -2.49203796e+04 18 5.14976802e+04 -9.10812663e+04 3.52714871e+04 19 5.22233923e+03 -2.36592524e+03 5.83149324e+03 20 -1.41983504e+04 9.95895661e+03 4.75126403e+04 21 -9.57316652e+03 -8.61655177e+03 7.04756516e+03 22 2.67207654e+04 2.91635301e+04 3.14407261e+04 23 4.35077889e+03 -8.68172648e+03 9.31756107e+03 24 -3.28068750e+04 -3.42480043e+04 9.14598461e+03 25 -6.56866904e+04 7.06421734e+04 5.47714470e+03 26 -2.74038974e+04 8.00531918e+03 -4.28124113e+04 27 6.53393129e+03 -9.47083741e+03 2.62636106e+04 28 -3.28275859e+03 4.16160841e+03 2.29880975e+03 29 5.59388977e+02 7.13719495e+03 -6.18075299e+03 30 1.52698966e+04 5.12617055e+03 1.50312033e+04 31 2.93084818e+04 2.78955304e+04 1.16414395e+04 32 2.72495819e+04 1.46157523e+04 3.48593201e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Se (Configuration in file "config-F-Se.xyz") ----------------------------------------------------------------------------------------------------- Energy = 8312.66548008897 Forces: 1 -1.31586305e+02 -3.06500608e+01 -1.55121436e+02 2 6.10061924e+01 -2.44500543e+03 -4.92291317e+02 3 3.52620096e+03 -4.03195370e+03 -2.12421704e+03 4 -7.42157777e+03 9.80055367e+03 -9.96805120e+03 5 -2.55979859e+03 -1.37661914e+03 -1.43577279e+03 6 1.68531693e+03 1.44678610e+03 -6.48836561e+02 7 1.28541490e+03 -6.57766155e+02 1.70612147e+03 8 1.03718134e+03 -4.68888273e+03 5.12834483e+03 9 -1.63565961e+03 1.10947676e+03 -7.67673215e+01 10 9.99995764e+01 2.27074900e+02 -8.09245416e+01 11 -1.48798739e+03 -8.37659438e+02 5.53765410e+02 12 -3.72655470e+01 1.09245165e+01 3.79083081e+01 13 4.74801349e+02 6.07146299e+03 -4.92244504e+03 14 7.99318291e+00 1.99099774e+01 -2.80514769e+01 15 1.00639875e+03 -1.65081837e+03 -2.19563699e+03 16 4.21382278e+02 1.58802425e+03 -5.38644653e+02 17 -4.08562719e+03 -9.74457789e+03 8.15292085e+03 18 7.58364694e+03 4.05125442e+03 3.41458326e+03 19 2.39181190e+02 -3.74344059e+02 2.25896195e+02 20 -4.99611077e+02 2.62531738e+02 3.93341589e+02 21 -3.27840263e+02 -3.63409519e+03 -3.72206184e+03 22 1.38623344e+03 -1.08618076e+03 -4.68858276e+02 23 2.14947389e+03 -1.39131743e+03 3.19580528e+02 24 -1.21623519e+03 4.15131699e+03 3.93249481e+03 25 -5.84067398e+02 -1.62031008e+03 -1.15180434e+03 26 -4.79761784e+02 1.62979669e+02 2.00113980e+02 27 -2.57400840e+01 3.14085456e+02 1.96269220e+02 28 4.60811265e+02 1.76764870e+03 1.08238784e+03 29 -2.92994271e+03 3.60341291e+02 -1.47289786e+03 30 5.23255581e+02 1.66934839e+03 1.43845449e+03 31 3.89975156e+03 -3.43046341e+03 1.92638126e+03 32 -2.42534841e+03 3.98692402e+03 7.73818627e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Se (Configuration in file "config-T-Se.xyz") ----------------------------------------------------------------------------------------------------- Energy = 8312.66548008897 Forces: 1 -1.31586305e+02 -3.06500608e+01 -1.55121436e+02 2 6.10061924e+01 -2.44500543e+03 -4.92291317e+02 3 3.52620096e+03 -4.03195370e+03 -2.12421704e+03 4 -7.42157777e+03 9.80055367e+03 -9.96805120e+03 5 -2.55979859e+03 -1.37661914e+03 -1.43577279e+03 6 1.68531693e+03 1.44678610e+03 -6.48836561e+02 7 1.28541490e+03 -6.57766155e+02 1.70612147e+03 8 1.03718134e+03 -4.68888273e+03 5.12834483e+03 9 -1.63565961e+03 1.10947676e+03 -7.67673215e+01 10 9.99995764e+01 2.27074900e+02 -8.09245416e+01 11 -1.48798739e+03 -8.37659438e+02 5.53765410e+02 12 -3.72655470e+01 1.09245165e+01 3.79083081e+01 13 4.74801349e+02 6.07146299e+03 -4.92244504e+03 14 7.99318291e+00 1.99099774e+01 -2.80514769e+01 15 1.00639875e+03 -1.65081837e+03 -2.19563699e+03 16 4.21382278e+02 1.58802425e+03 -5.38644653e+02 17 -4.08562719e+03 -9.74457789e+03 8.15292085e+03 18 7.58364694e+03 4.05125442e+03 3.41458326e+03 19 2.39181190e+02 -3.74344059e+02 2.25896195e+02 20 -4.99611077e+02 2.62531738e+02 3.93341589e+02 21 -3.27840263e+02 -3.63409519e+03 -3.72206184e+03 22 1.38623344e+03 -1.08618076e+03 -4.68858276e+02 23 2.14947389e+03 -1.39131743e+03 3.19580528e+02 24 -1.21623519e+03 4.15131699e+03 3.93249481e+03 25 -5.84067398e+02 -1.62031008e+03 -1.15180434e+03 26 -4.79761784e+02 1.62979669e+02 2.00113980e+02 27 -2.57400840e+01 3.14085456e+02 1.96269220e+02 28 4.60811265e+02 1.76764870e+03 1.08238784e+03 29 -2.92994271e+03 3.60341291e+02 -1.47289786e+03 30 5.23255581e+02 1.66934839e+03 1.43845449e+03 31 3.89975156e+03 -3.43046341e+03 1.92638126e+03 32 -2.42534841e+03 3.98692402e+03 7.73818627e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Sg (Configuration in file "config-F-Sg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 92593.89991178199 Forces: 1 -7.70718699e+02 -5.88589113e+01 -5.05996820e+02 2 -3.68473509e+03 -2.09449005e+03 -3.05873977e+03 3 -1.07223319e+05 6.28834344e+03 8.31337464e+04 4 -6.59383819e+03 -3.65507633e+04 -4.57381167e+04 5 1.06242387e+05 -1.18047885e+04 -8.50168309e+04 6 2.22530294e+03 2.57524274e+02 -1.38198489e+03 7 5.18380467e+03 -1.06436915e+03 -4.17550047e+03 8 1.34265984e+03 2.09136817e+02 4.81920750e+03 9 -1.13810056e+04 -2.32947961e+04 -8.69859145e+03 10 2.76972040e+04 9.59927682e+03 -2.08782954e+04 11 -1.28915959e+04 -1.56045897e+04 -1.55486912e+04 12 -1.74850360e+04 1.49951440e+04 2.82878070e+04 13 8.52885986e+03 -3.29223521e+03 -1.91639651e+04 14 6.18432078e+03 1.89038384e+03 -8.95011327e+03 15 4.43520939e+04 -3.74857399e+04 6.74983695e+03 16 -4.23710242e+04 3.71531659e+04 -5.28175451e+03 17 -2.07612889e+03 -9.37453597e+03 -1.14785071e+04 18 -2.75244785e+04 -1.49038257e+04 -1.77905123e+04 19 1.12984164e+03 -2.62401277e+03 2.27552479e+03 20 -1.59021061e+03 8.97942384e+03 1.25343252e+04 21 -7.15676485e+03 -2.73061185e+03 -5.10151369e+01 22 3.52727575e+03 -9.42586516e+02 -9.35466562e+02 23 4.34730820e+03 -3.45146970e+02 4.58253330e+03 24 2.47464694e+04 -1.70187247e+04 4.24181232e+04 25 4.43567267e+03 3.71286068e+04 4.50086604e+04 26 -6.00187895e+03 2.03542416e+04 1.89494951e+04 27 -7.44412796e+03 5.75911711e+03 4.09747926e+03 28 -1.65096787e+02 1.53224031e+02 7.81090435e+01 29 1.12351926e+04 2.38097814e+04 -2.10386148e+04 30 5.82954870e+04 4.15238468e+04 -7.31968957e+04 31 1.53684454e+04 -4.54210561e+04 3.92999054e+04 32 -7.04823666e+04 1.65099148e+04 5.06548384e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Sg (Configuration in file "config-T-Sg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 92593.89991178199 Forces: 1 -7.70718699e+02 -5.88589113e+01 -5.05996820e+02 2 -3.68473509e+03 -2.09449005e+03 -3.05873977e+03 3 -1.07223319e+05 6.28834344e+03 8.31337464e+04 4 -6.59383819e+03 -3.65507633e+04 -4.57381167e+04 5 1.06242387e+05 -1.18047885e+04 -8.50168309e+04 6 2.22530294e+03 2.57524274e+02 -1.38198489e+03 7 5.18380467e+03 -1.06436915e+03 -4.17550047e+03 8 1.34265984e+03 2.09136817e+02 4.81920750e+03 9 -1.13810056e+04 -2.32947961e+04 -8.69859145e+03 10 2.76972040e+04 9.59927682e+03 -2.08782954e+04 11 -1.28915959e+04 -1.56045897e+04 -1.55486912e+04 12 -1.74850360e+04 1.49951440e+04 2.82878070e+04 13 8.52885986e+03 -3.29223521e+03 -1.91639651e+04 14 6.18432078e+03 1.89038384e+03 -8.95011327e+03 15 4.43520939e+04 -3.74857399e+04 6.74983695e+03 16 -4.23710242e+04 3.71531659e+04 -5.28175451e+03 17 -2.07612889e+03 -9.37453597e+03 -1.14785071e+04 18 -2.75244785e+04 -1.49038257e+04 -1.77905123e+04 19 1.12984164e+03 -2.62401277e+03 2.27552479e+03 20 -1.59021061e+03 8.97942384e+03 1.25343252e+04 21 -7.15676485e+03 -2.73061185e+03 -5.10151369e+01 22 3.52727575e+03 -9.42586516e+02 -9.35466562e+02 23 4.34730820e+03 -3.45146970e+02 4.58253330e+03 24 2.47464694e+04 -1.70187247e+04 4.24181232e+04 25 4.43567267e+03 3.71286068e+04 4.50086604e+04 26 -6.00187895e+03 2.03542416e+04 1.89494951e+04 27 -7.44412796e+03 5.75911711e+03 4.09747926e+03 28 -1.65096787e+02 1.53224031e+02 7.81090435e+01 29 1.12351926e+04 2.38097814e+04 -2.10386148e+04 30 5.82954870e+04 4.15238468e+04 -7.31968957e+04 31 1.53684454e+04 -4.54210561e+04 3.92999054e+04 32 -7.04823666e+04 1.65099148e+04 5.06548384e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Si (Configuration in file "config-F-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 823.0088834748082 Forces: 1 -1.67915709e+02 -2.02610413e+01 -1.53923073e+02 2 -5.07290232e+02 6.21398304e+02 -9.31732932e+02 3 -1.06043512e+03 -9.50969212e+02 5.44685774e+02 4 1.91561250e+00 -1.55742951e+01 1.37611943e+01 5 4.40422997e+02 -1.98927047e+02 -3.79896262e+02 6 -4.41166913e+00 -8.27544191e+00 1.10840702e+01 7 1.29838017e+01 -1.72287628e+02 -1.48736193e+02 8 1.31202331e+03 4.39742841e+02 8.67460926e+02 9 -7.38862160e+01 -8.58856982e+01 -4.25164536e+01 10 9.96281731e+02 3.83001443e+00 -1.10445241e+03 11 -3.91484509e+02 -3.14973958e+02 -4.94343007e+01 12 -9.58956953e+02 1.86041676e+02 1.06944842e+03 13 -7.11429913e+01 -3.25375183e+01 -1.11763196e+02 14 2.45450062e+01 3.54186810e+01 6.55152788e+00 15 2.55473951e+02 -1.78888151e+02 -9.81419580e-01 16 3.65695350e+02 1.35377544e+03 -7.75964450e+02 17 -1.58395511e+02 -8.24186125e+01 -1.07880646e+02 18 2.18587054e+02 2.49154661e+02 -4.08872270e+02 19 3.76726873e+01 -2.30907378e+02 2.33195846e+02 20 -2.35983217e+02 4.13806410e+01 1.79496980e+02 21 -3.75298856e+02 -3.27994028e+01 -3.33382875e+02 22 2.09437342e+01 1.42933278e+02 1.29561634e+02 23 3.49808961e+02 -7.31982101e+00 3.21639354e+02 24 1.10485465e+02 7.89097781e+01 1.21441336e+02 25 -1.18825551e+00 -4.54704711e+01 -5.25119814e+01 26 -5.21000198e+02 2.14531484e+02 -4.72620010e+02 27 6.38573583e+01 -4.00250500e+02 1.64009390e+02 28 -2.67179888e+02 1.96320720e+02 2.26407921e+01 29 1.63558141e+01 -1.05015940e+03 9.21912488e+02 30 1.09607360e+01 1.86855049e+00 1.19196810e+01 31 -3.84250288e+00 -8.28468584e+00 -5.88137042e+00 32 5.60398264e+02 2.70884187e+02 4.61740420e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Si (Configuration in file "config-T-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 823.0088834748082 Forces: 1 -1.67915709e+02 -2.02610413e+01 -1.53923073e+02 2 -5.07290232e+02 6.21398304e+02 -9.31732932e+02 3 -1.06043512e+03 -9.50969212e+02 5.44685774e+02 4 1.91561250e+00 -1.55742951e+01 1.37611943e+01 5 4.40422997e+02 -1.98927047e+02 -3.79896262e+02 6 -4.41166913e+00 -8.27544191e+00 1.10840702e+01 7 1.29838017e+01 -1.72287628e+02 -1.48736193e+02 8 1.31202331e+03 4.39742841e+02 8.67460926e+02 9 -7.38862160e+01 -8.58856982e+01 -4.25164536e+01 10 9.96281731e+02 3.83001443e+00 -1.10445241e+03 11 -3.91484509e+02 -3.14973958e+02 -4.94343007e+01 12 -9.58956953e+02 1.86041676e+02 1.06944842e+03 13 -7.11429913e+01 -3.25375183e+01 -1.11763196e+02 14 2.45450062e+01 3.54186810e+01 6.55152788e+00 15 2.55473951e+02 -1.78888151e+02 -9.81419580e-01 16 3.65695350e+02 1.35377544e+03 -7.75964450e+02 17 -1.58395511e+02 -8.24186125e+01 -1.07880646e+02 18 2.18587054e+02 2.49154661e+02 -4.08872270e+02 19 3.76726873e+01 -2.30907378e+02 2.33195846e+02 20 -2.35983217e+02 4.13806410e+01 1.79496980e+02 21 -3.75298856e+02 -3.27994028e+01 -3.33382875e+02 22 2.09437342e+01 1.42933278e+02 1.29561634e+02 23 3.49808961e+02 -7.31982101e+00 3.21639354e+02 24 1.10485465e+02 7.89097781e+01 1.21441336e+02 25 -1.18825551e+00 -4.54704711e+01 -5.25119814e+01 26 -5.21000198e+02 2.14531484e+02 -4.72620010e+02 27 6.38573583e+01 -4.00250500e+02 1.64009390e+02 28 -2.67179888e+02 1.96320720e+02 2.26407921e+01 29 1.63558141e+01 -1.05015940e+03 9.21912488e+02 30 1.09607360e+01 1.86855049e+00 1.19196810e+01 31 -3.84250288e+00 -8.28468584e+00 -5.88137042e+00 32 5.60398264e+02 2.70884187e+02 4.61740420e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Sm (Configuration in file "config-F-Sm.xyz") ----------------------------------------------------------------------------------------------------- Energy = 408045.4469230617 Forces: 1 -3.37881513e+03 -5.23087511e+03 -5.32438949e+03 2 -3.47135506e+05 -2.53472304e+05 -1.38469513e+05 3 -5.39381450e+04 -4.41589266e+04 -1.64950102e+04 4 -7.33406786e+04 -2.52174394e+05 1.92794310e+05 5 3.01850169e+04 -8.69582401e+04 -8.14492076e+04 6 6.31257526e+03 -8.11738194e+02 -5.84201451e+03 7 6.31553048e+03 -4.77987008e+03 2.97019998e+03 8 1.16191432e+05 5.19172005e+04 1.97887863e+05 9 -9.17631374e+04 2.06932755e+05 -2.80369094e+05 10 2.66215170e+04 1.33944183e+04 -4.06787955e+04 11 1.12734205e+05 5.38400256e+04 8.07963400e+04 12 -4.46534049e+04 2.18988919e+04 3.79316452e+04 13 2.57882151e+05 2.86919951e+05 -4.05790522e+04 14 5.41291196e+04 3.03108789e+04 -9.64165242e+04 15 8.69628104e+03 -7.16241768e+04 -3.55481835e+04 16 -5.64119582e+04 2.96069951e+04 4.84801582e+04 17 -7.47474373e+04 -3.95595322e+04 -7.36723073e+04 18 8.33252242e+04 4.37502208e+04 -1.07052803e+05 19 5.99082577e+04 -7.63455871e+04 1.27386589e+05 20 -9.73731866e+04 -9.33829960e+04 1.53667615e+05 21 2.81706672e+04 -1.12298093e+04 2.92929871e+04 22 3.43594078e+03 -1.44932126e+04 1.56131343e+04 23 3.74378105e+03 -4.45706964e+03 1.65322799e+03 24 7.06376985e+03 -9.11044058e+03 5.40126989e+03 25 -1.05787793e+04 1.15932668e+05 -1.17141635e+05 26 -1.58446308e+05 2.19317855e+05 2.04632161e+04 27 -1.47152804e+04 1.36784335e+03 2.94856091e+04 28 -4.29667760e+03 2.41000078e+04 2.03266252e+04 29 1.65820788e+05 -2.05897955e+05 -2.86276241e+04 30 1.82996490e+04 5.91203947e+04 4.11515602e+04 31 3.78607123e+04 -3.11044094e+04 2.27764854e+04 32 4.08269702e+03 4.63814304e+04 3.95873180e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Sm (Configuration in file "config-T-Sm.xyz") ----------------------------------------------------------------------------------------------------- Energy = 408045.4469230617 Forces: 1 -3.37881513e+03 -5.23087511e+03 -5.32438949e+03 2 -3.47135506e+05 -2.53472304e+05 -1.38469513e+05 3 -5.39381450e+04 -4.41589266e+04 -1.64950102e+04 4 -7.33406786e+04 -2.52174394e+05 1.92794310e+05 5 3.01850169e+04 -8.69582401e+04 -8.14492076e+04 6 6.31257526e+03 -8.11738194e+02 -5.84201451e+03 7 6.31553048e+03 -4.77987008e+03 2.97019998e+03 8 1.16191432e+05 5.19172005e+04 1.97887863e+05 9 -9.17631374e+04 2.06932755e+05 -2.80369094e+05 10 2.66215170e+04 1.33944183e+04 -4.06787955e+04 11 1.12734205e+05 5.38400256e+04 8.07963400e+04 12 -4.46534049e+04 2.18988919e+04 3.79316452e+04 13 2.57882151e+05 2.86919951e+05 -4.05790522e+04 14 5.41291196e+04 3.03108789e+04 -9.64165242e+04 15 8.69628104e+03 -7.16241768e+04 -3.55481835e+04 16 -5.64119582e+04 2.96069951e+04 4.84801582e+04 17 -7.47474373e+04 -3.95595322e+04 -7.36723073e+04 18 8.33252242e+04 4.37502208e+04 -1.07052803e+05 19 5.99082577e+04 -7.63455871e+04 1.27386589e+05 20 -9.73731866e+04 -9.33829960e+04 1.53667615e+05 21 2.81706672e+04 -1.12298093e+04 2.92929871e+04 22 3.43594078e+03 -1.44932126e+04 1.56131343e+04 23 3.74378105e+03 -4.45706964e+03 1.65322799e+03 24 7.06376985e+03 -9.11044058e+03 5.40126989e+03 25 -1.05787793e+04 1.15932668e+05 -1.17141635e+05 26 -1.58446308e+05 2.19317855e+05 2.04632161e+04 27 -1.47152804e+04 1.36784335e+03 2.94856091e+04 28 -4.29667760e+03 2.41000078e+04 2.03266252e+04 29 1.65820788e+05 -2.05897955e+05 -2.86276241e+04 30 1.82996490e+04 5.91203947e+04 4.11515602e+04 31 3.78607123e+04 -3.11044094e+04 2.27764854e+04 32 4.08269702e+03 4.63814304e+04 3.95873180e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Sn (Configuration in file "config-F-Sn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 15242.581277354044 Forces: 1 -2.56061993e+04 -2.65803314e+04 -4.86412390e+03 2 2.64628142e+04 2.66003936e+04 4.19852212e+02 3 -3.23967746e+03 -1.89708102e+03 -2.52532286e+03 4 -7.06747828e+03 7.67642449e+02 -2.61858040e+03 5 -2.37564953e+03 -1.74902505e+03 -2.36800201e+03 6 1.63322433e+03 8.32236678e+02 -1.78621955e+03 7 4.82423915e+03 -3.03179166e+03 1.81068017e+03 8 -2.77730141e+03 3.79571120e+03 1.00772151e+03 9 -1.54737385e+03 -1.20414932e+03 -1.01317634e+03 10 1.79999323e+03 2.27344269e+03 -2.76240095e+03 11 4.63943052e+03 -6.31560005e+03 1.17192497e+03 12 -6.55094187e+03 5.63723672e+03 1.47556893e+03 13 6.76149633e+02 -2.82968591e+02 -5.44062870e+02 14 9.21155126e+01 3.89544766e+01 -5.88996356e+01 15 9.85486424e+02 -3.34279106e+02 -1.92452048e+03 16 1.37674314e+02 3.56294638e+02 -2.73670883e+02 17 -8.27325390e+02 -1.06754728e+03 -7.58324068e+02 18 5.06773496e+03 1.78273693e+03 3.56784904e+03 19 1.24930263e+03 -1.89106578e+03 2.04808388e+03 20 -1.66566203e+03 8.86871618e+02 8.53410747e+02 21 3.45817405e+03 -6.26713601e+02 4.39005265e+03 22 5.30526133e+02 8.08942647e+01 -3.71978275e+02 23 2.46095378e+03 -2.99081867e+03 -1.12261882e+02 24 -2.28876870e+03 2.33443757e+03 9.76976796e+02 25 -4.28707566e+03 -6.62317047e+02 -4.50432753e+03 26 1.21746633e+03 1.85149048e+03 6.57958566e+02 27 3.47376916e+03 -1.08760973e+03 4.28275099e+03 28 -5.22609185e+02 1.36486757e+03 1.45100442e+03 29 -2.62764649e+03 -1.94866993e+03 1.57759115e+02 30 2.48932730e+03 2.49949511e+03 2.79396211e+02 31 1.95760568e+02 -1.47645542e+02 1.05612072e+03 32 -1.04330695e+01 7.14907789e+02 8.78760697e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Sn (Configuration in file "config-T-Sn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 15242.581277354044 Forces: 1 -2.56061993e+04 -2.65803314e+04 -4.86412390e+03 2 2.64628142e+04 2.66003936e+04 4.19852212e+02 3 -3.23967746e+03 -1.89708102e+03 -2.52532286e+03 4 -7.06747828e+03 7.67642449e+02 -2.61858040e+03 5 -2.37564953e+03 -1.74902505e+03 -2.36800201e+03 6 1.63322433e+03 8.32236678e+02 -1.78621955e+03 7 4.82423915e+03 -3.03179166e+03 1.81068017e+03 8 -2.77730141e+03 3.79571120e+03 1.00772151e+03 9 -1.54737385e+03 -1.20414932e+03 -1.01317634e+03 10 1.79999323e+03 2.27344269e+03 -2.76240095e+03 11 4.63943052e+03 -6.31560005e+03 1.17192497e+03 12 -6.55094187e+03 5.63723672e+03 1.47556893e+03 13 6.76149633e+02 -2.82968591e+02 -5.44062870e+02 14 9.21155126e+01 3.89544766e+01 -5.88996356e+01 15 9.85486424e+02 -3.34279106e+02 -1.92452048e+03 16 1.37674314e+02 3.56294638e+02 -2.73670883e+02 17 -8.27325390e+02 -1.06754728e+03 -7.58324068e+02 18 5.06773496e+03 1.78273693e+03 3.56784904e+03 19 1.24930263e+03 -1.89106578e+03 2.04808388e+03 20 -1.66566203e+03 8.86871618e+02 8.53410747e+02 21 3.45817405e+03 -6.26713601e+02 4.39005265e+03 22 5.30526133e+02 8.08942647e+01 -3.71978275e+02 23 2.46095378e+03 -2.99081867e+03 -1.12261882e+02 24 -2.28876870e+03 2.33443757e+03 9.76976796e+02 25 -4.28707566e+03 -6.62317047e+02 -4.50432753e+03 26 1.21746633e+03 1.85149048e+03 6.57958566e+02 27 3.47376916e+03 -1.08760973e+03 4.28275099e+03 28 -5.22609185e+02 1.36486757e+03 1.45100442e+03 29 -2.62764649e+03 -1.94866993e+03 1.57759115e+02 30 2.48932730e+03 2.49949511e+03 2.79396211e+02 31 1.95760568e+02 -1.47645542e+02 1.05612072e+03 32 -1.04330695e+01 7.14907789e+02 8.78760697e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Sr (Configuration in file "config-F-Sr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 53714.060661801595 Forces: 1 -1.19824818e+03 -9.34217396e+02 -8.58405392e+02 2 -1.11484896e+04 1.47304198e+03 -1.09632994e+03 3 -9.25850717e+02 -2.95998111e+03 1.97013511e+03 4 -2.25466000e+03 1.48210165e+03 -1.31531724e+03 5 7.57241045e+03 -8.19641014e+03 -3.10858870e+03 6 9.58140301e+03 -3.07429040e+03 -1.14250315e+04 7 8.60560428e+02 -3.50264619e+03 -1.85079970e+03 8 -4.83942305e+03 -1.04111490e+04 1.98108990e+04 9 -6.44154170e+02 -4.48152145e+02 -1.20280252e+03 10 -2.99104226e+04 8.59704153e+03 -3.33470697e+04 11 2.30906639e+04 -2.63519280e+04 2.36566935e+03 12 -2.71222329e+04 2.38326428e+04 -4.24617902e+03 13 -1.68800902e+03 1.41161819e+04 -1.27022912e+04 14 1.35831951e+03 5.17653907e+03 -5.71962360e+03 15 1.01098357e+04 -3.78804172e+03 4.11529240e+03 16 2.97820840e+04 -2.46800444e+02 2.59216246e+04 17 -1.28555183e+04 -6.95866215e+03 -8.05334116e+03 18 -2.06477600e+03 1.57317327e+04 -1.91305467e+04 19 8.15621376e+03 -1.15675760e+04 3.00153410e+04 20 -2.89409164e+03 -2.03901002e+03 4.22411366e+03 21 2.81830898e+03 -7.43117065e+03 -4.71329750e+03 22 4.58044237e+03 2.64868415e+03 -1.88815989e+03 23 1.24899635e+03 -1.87075193e+03 2.38367957e+03 24 -6.69778898e+03 -6.55315553e+03 1.05783461e+04 25 -7.84431543e+03 -4.10136592e+02 -5.80833503e+03 26 -2.13914024e+04 6.44614768e+03 -2.05117221e+04 27 8.12189192e+03 -4.12989224e+03 5.74205369e+03 28 -4.41482490e+03 6.83955284e+03 1.99759721e+03 29 1.58455766e+03 6.21726776e+03 -4.81466523e+03 30 2.53027047e+03 5.70139029e+02 -6.50543920e+02 31 8.19225845e+03 7.65680200e+03 3.34588226e+03 32 1.83059911e+04 8.60966697e+01 2.99724158e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Sr (Configuration in file "config-T-Sr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 53714.060661801595 Forces: 1 -1.19824818e+03 -9.34217396e+02 -8.58405392e+02 2 -1.11484896e+04 1.47304198e+03 -1.09632994e+03 3 -9.25850717e+02 -2.95998111e+03 1.97013511e+03 4 -2.25466000e+03 1.48210165e+03 -1.31531724e+03 5 7.57241045e+03 -8.19641014e+03 -3.10858870e+03 6 9.58140301e+03 -3.07429040e+03 -1.14250315e+04 7 8.60560428e+02 -3.50264619e+03 -1.85079970e+03 8 -4.83942305e+03 -1.04111490e+04 1.98108990e+04 9 -6.44154170e+02 -4.48152145e+02 -1.20280252e+03 10 -2.99104226e+04 8.59704153e+03 -3.33470697e+04 11 2.30906639e+04 -2.63519280e+04 2.36566935e+03 12 -2.71222329e+04 2.38326428e+04 -4.24617902e+03 13 -1.68800902e+03 1.41161819e+04 -1.27022912e+04 14 1.35831951e+03 5.17653907e+03 -5.71962360e+03 15 1.01098357e+04 -3.78804172e+03 4.11529240e+03 16 2.97820840e+04 -2.46800444e+02 2.59216246e+04 17 -1.28555183e+04 -6.95866215e+03 -8.05334116e+03 18 -2.06477600e+03 1.57317327e+04 -1.91305467e+04 19 8.15621376e+03 -1.15675760e+04 3.00153410e+04 20 -2.89409164e+03 -2.03901002e+03 4.22411366e+03 21 2.81830898e+03 -7.43117065e+03 -4.71329750e+03 22 4.58044237e+03 2.64868415e+03 -1.88815989e+03 23 1.24899635e+03 -1.87075193e+03 2.38367957e+03 24 -6.69778898e+03 -6.55315553e+03 1.05783461e+04 25 -7.84431543e+03 -4.10136592e+02 -5.80833503e+03 26 -2.13914024e+04 6.44614768e+03 -2.05117221e+04 27 8.12189192e+03 -4.12989224e+03 5.74205369e+03 28 -4.41482490e+03 6.83955284e+03 1.99759721e+03 29 1.58455766e+03 6.21726776e+03 -4.81466523e+03 30 2.53027047e+03 5.70139029e+02 -6.50543920e+02 31 8.19225845e+03 7.65680200e+03 3.34588226e+03 32 1.83059911e+04 8.60966697e+01 2.99724158e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ta (Configuration in file "config-F-Ta.xyz") ----------------------------------------------------------------------------------------------------- Energy = 395068.0216978112 Forces: 1 -1.08641310e+04 -8.03861736e+04 -8.61692365e+04 2 2.20744977e+05 -2.17775568e+05 -5.12373992e+04 3 -1.93097514e+04 -2.70128738e+05 -1.69762786e+05 4 -2.95417977e+04 7.17733632e+04 8.07674840e+04 5 -6.30014120e+03 -1.07380821e+04 -1.32280685e+04 6 1.42578080e+04 -6.11731497e+03 -1.76531371e+04 7 8.59052717e+04 -5.67444005e+03 -8.46156071e+04 8 6.26839033e+04 -2.02210102e+04 -1.08665467e+05 9 -2.29757534e+05 2.06228472e+05 5.04485207e+03 10 6.98091782e+03 5.65822257e+04 -5.31539969e+04 11 -2.61202562e+04 -1.76667057e+04 2.86160433e+04 12 -2.89968288e+04 1.09387006e+04 2.60685599e+04 13 1.84120247e+04 -5.44948921e+02 -3.51657051e+04 14 1.13038542e+04 3.73702845e+03 -1.39169649e+04 15 6.31246807e+04 2.83949145e+04 -9.49110303e+03 16 -7.75999772e+04 3.94610319e+04 -1.25557925e+05 17 -9.30446934e+03 -1.83857823e+04 -8.78105613e+01 18 -5.84872418e+04 1.68420213e+05 1.62267679e+05 19 2.14815787e+05 -2.23941489e+05 3.67041862e+04 20 -2.50360477e+05 1.87278783e+05 2.25352731e+04 21 -7.62575746e+04 -2.07695436e+04 8.66598966e+04 22 2.81586418e+04 -7.19174929e+02 -3.33931728e+04 23 3.37462444e+04 -2.79514943e+04 2.45885978e+04 24 -1.19933622e+04 7.21486529e+03 3.02588776e+04 25 -6.39454388e+03 -1.90109996e+04 -1.20663149e+04 26 -3.64509736e+04 3.14692229e+04 -9.12218500e+03 27 -1.50310901e+04 2.41189941e+04 1.44107274e+04 28 -2.23617282e+03 1.91182632e+04 1.62780800e+04 29 1.55213113e+04 6.01026994e+04 1.12638213e+05 30 1.32257211e+05 3.27198107e+04 3.47067172e+04 31 7.33018603e+04 -6.94379773e+04 4.95674818e+04 32 -8.62081707e+04 6.19108553e+04 9.21742101e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ta (Configuration in file "config-T-Ta.xyz") ----------------------------------------------------------------------------------------------------- Energy = 395068.0216978112 Forces: 1 -1.08641310e+04 -8.03861736e+04 -8.61692365e+04 2 2.20744977e+05 -2.17775568e+05 -5.12373992e+04 3 -1.93097514e+04 -2.70128738e+05 -1.69762786e+05 4 -2.95417977e+04 7.17733632e+04 8.07674840e+04 5 -6.30014120e+03 -1.07380821e+04 -1.32280685e+04 6 1.42578080e+04 -6.11731497e+03 -1.76531371e+04 7 8.59052717e+04 -5.67444005e+03 -8.46156071e+04 8 6.26839033e+04 -2.02210102e+04 -1.08665467e+05 9 -2.29757534e+05 2.06228472e+05 5.04485207e+03 10 6.98091782e+03 5.65822257e+04 -5.31539969e+04 11 -2.61202562e+04 -1.76667057e+04 2.86160433e+04 12 -2.89968288e+04 1.09387006e+04 2.60685599e+04 13 1.84120247e+04 -5.44948921e+02 -3.51657051e+04 14 1.13038542e+04 3.73702845e+03 -1.39169649e+04 15 6.31246807e+04 2.83949145e+04 -9.49110303e+03 16 -7.75999772e+04 3.94610319e+04 -1.25557925e+05 17 -9.30446934e+03 -1.83857823e+04 -8.78105613e+01 18 -5.84872418e+04 1.68420213e+05 1.62267679e+05 19 2.14815787e+05 -2.23941489e+05 3.67041862e+04 20 -2.50360477e+05 1.87278783e+05 2.25352731e+04 21 -7.62575746e+04 -2.07695436e+04 8.66598966e+04 22 2.81586418e+04 -7.19174929e+02 -3.33931728e+04 23 3.37462444e+04 -2.79514943e+04 2.45885978e+04 24 -1.19933622e+04 7.21486529e+03 3.02588776e+04 25 -6.39454388e+03 -1.90109996e+04 -1.20663149e+04 26 -3.64509736e+04 3.14692229e+04 -9.12218500e+03 27 -1.50310901e+04 2.41189941e+04 1.44107274e+04 28 -2.23617282e+03 1.91182632e+04 1.62780800e+04 29 1.55213113e+04 6.01026994e+04 1.12638213e+05 30 1.32257211e+05 3.27198107e+04 3.47067172e+04 31 7.33018603e+04 -6.94379773e+04 4.95674818e+04 32 -8.62081707e+04 6.19108553e+04 9.21742101e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Tb (Configuration in file "config-F-Tb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 499549.45465759974 Forces: 1 -2.91611120e+04 -2.75435701e+04 -4.34573697e+04 2 9.01508679e+04 -7.64837627e+04 -2.06523787e+05 3 4.85701024e+04 -1.32199340e+05 -1.00277525e+05 4 -1.48836916e+05 -1.47923081e+04 4.18987111e+04 5 -6.25377159e+04 -3.93115845e+03 -6.66323458e+04 6 5.93652896e+04 -9.10423450e+04 -8.02573386e+04 7 6.34497464e+04 -2.93842160e+04 5.12732800e+04 8 8.15745826e+04 5.68002245e+04 -1.49854963e+05 9 -5.06156336e+04 2.66899956e+04 -3.74017513e+04 10 5.38734377e+04 2.61766081e+04 -5.17488786e+04 11 -1.05515370e+05 1.10951056e+05 2.33185318e+04 12 -6.61717408e+04 2.55062256e+04 6.58686086e+03 13 -4.31205785e+04 1.66127230e+04 -4.03197381e+04 14 2.75587332e+04 3.08642143e+04 -4.20852678e+04 15 3.12559169e+04 7.97950529e+04 9.55335190e+04 16 -3.79913423e+04 3.26392554e+04 -3.42149648e+04 17 -5.50173165e+04 -7.13583980e+04 -1.85673612e+04 18 7.36773404e+04 1.38139661e+05 -3.31056026e+04 19 4.14323139e+04 -9.52747506e+04 1.46563751e+05 20 -1.16806908e+05 8.86162859e+04 8.51482843e+04 21 1.14850264e+04 -2.11143211e+05 1.08229198e+05 22 3.62422318e+04 -6.68431829e+03 4.32063096e+03 23 3.45607153e+04 -3.52830987e+04 1.95578458e+04 24 8.51762780e+04 -6.74462925e+04 3.94055882e+04 25 -2.33394639e+04 5.61030882e+03 5.72900301e+04 26 -2.44942650e+04 1.75320772e+04 2.80151765e+04 27 -1.38152656e+05 1.17206584e+05 5.40612638e+04 28 -3.28497998e+03 2.09286315e+03 3.91940604e+03 29 9.65118861e+04 6.65560870e+04 7.05117397e+04 30 6.13389112e+04 4.22515316e+03 3.54933157e+04 31 1.66462865e+05 -1.98079482e+05 1.97542519e+04 32 -1.57640247e+05 2.14631876e+05 1.35655089e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Tb (Configuration in file "config-T-Tb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 499549.45465759974 Forces: 1 -2.91611120e+04 -2.75435701e+04 -4.34573697e+04 2 9.01508679e+04 -7.64837627e+04 -2.06523787e+05 3 4.85701024e+04 -1.32199340e+05 -1.00277525e+05 4 -1.48836916e+05 -1.47923081e+04 4.18987111e+04 5 -6.25377159e+04 -3.93115845e+03 -6.66323458e+04 6 5.93652896e+04 -9.10423450e+04 -8.02573386e+04 7 6.34497464e+04 -2.93842160e+04 5.12732800e+04 8 8.15745826e+04 5.68002245e+04 -1.49854963e+05 9 -5.06156336e+04 2.66899956e+04 -3.74017513e+04 10 5.38734377e+04 2.61766081e+04 -5.17488786e+04 11 -1.05515370e+05 1.10951056e+05 2.33185318e+04 12 -6.61717408e+04 2.55062256e+04 6.58686086e+03 13 -4.31205785e+04 1.66127230e+04 -4.03197381e+04 14 2.75587332e+04 3.08642143e+04 -4.20852678e+04 15 3.12559169e+04 7.97950529e+04 9.55335190e+04 16 -3.79913423e+04 3.26392554e+04 -3.42149648e+04 17 -5.50173165e+04 -7.13583980e+04 -1.85673612e+04 18 7.36773404e+04 1.38139661e+05 -3.31056026e+04 19 4.14323139e+04 -9.52747506e+04 1.46563751e+05 20 -1.16806908e+05 8.86162859e+04 8.51482843e+04 21 1.14850264e+04 -2.11143211e+05 1.08229198e+05 22 3.62422318e+04 -6.68431829e+03 4.32063096e+03 23 3.45607153e+04 -3.52830987e+04 1.95578458e+04 24 8.51762780e+04 -6.74462925e+04 3.94055882e+04 25 -2.33394639e+04 5.61030882e+03 5.72900301e+04 26 -2.44942650e+04 1.75320772e+04 2.80151765e+04 27 -1.38152656e+05 1.17206584e+05 5.40612638e+04 28 -3.28497998e+03 2.09286315e+03 3.91940604e+03 29 9.65118861e+04 6.65560870e+04 7.05117397e+04 30 6.13389112e+04 4.22515316e+03 3.54933157e+04 31 1.66462865e+05 -1.98079482e+05 1.97542519e+04 32 -1.57640247e+05 2.14631876e+05 1.35655089e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Tc (Configuration in file "config-F-Tc.xyz") ----------------------------------------------------------------------------------------------------- Energy = 26980.676840788507 Forces: 1 -4.18358560e+02 -2.94172587e+02 -4.09484193e+02 2 -7.80464651e+02 -3.59806893e+03 -5.33104190e+03 3 4.69008104e+03 -7.60027726e+03 -8.52483240e+03 4 -1.21057864e+04 8.88272114e+02 -9.73472884e+03 5 -1.40021780e+02 -5.07927340e+02 -3.96149226e+02 6 8.01951922e+02 7.48090641e+01 -7.48958798e+02 7 4.56507504e+03 -1.13871911e+04 -1.11257352e+04 8 -1.27917809e+03 -2.67452394e+03 -6.50968917e+03 9 -1.19438533e+03 -1.22319538e+03 -1.05352226e+03 10 -5.15095840e+02 1.49066758e+03 -1.22452582e+03 11 -2.05191098e+03 6.55022901e+03 -2.24534021e+03 12 -6.71266205e+03 9.71553717e+02 -5.23945980e+03 13 2.43730412e+03 -2.85741594e+03 -5.76457373e+03 14 1.29265719e+03 1.39930729e+03 -2.07268422e+03 15 1.84085604e+03 -2.26787584e+03 -1.48547360e+03 16 -3.69274680e+01 5.02214921e+03 3.73164090e+03 17 -4.85244194e+03 -5.48767528e+03 4.01096820e+03 18 7.65144230e+03 1.48697289e+03 9.31736465e+03 19 9.13025927e+02 -2.16095568e+03 9.86443061e+02 20 -5.78740712e+03 -2.11510065e+03 2.85326707e+03 21 -3.72881600e+03 -3.41925284e+03 1.13912452e+03 22 4.64421859e+03 1.10979862e+04 1.27441962e+04 23 1.78804246e+03 -1.06560327e+03 2.22293745e+03 24 2.33829595e+03 -3.80589499e+02 2.83438708e+03 25 -6.89648348e+03 -1.36684714e+03 4.37338179e+03 26 1.02032152e+04 8.37746823e+03 1.75100292e+03 27 6.08792627e+03 -4.47749727e+03 3.26997673e+03 28 -5.99460941e+03 7.79542223e+03 2.97373981e+03 29 1.40976668e+03 3.70984914e+03 5.20878949e+03 30 3.75128184e+02 5.99412106e+03 -4.46293742e+02 31 1.36741816e+03 -2.98629212e+03 3.97310500e+03 32 8.81440198e+01 1.01165432e+03 9.22168251e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Tc (Configuration in file "config-T-Tc.xyz") ----------------------------------------------------------------------------------------------------- Energy = 26980.676840788507 Forces: 1 -4.18358560e+02 -2.94172587e+02 -4.09484193e+02 2 -7.80464651e+02 -3.59806893e+03 -5.33104190e+03 3 4.69008104e+03 -7.60027726e+03 -8.52483240e+03 4 -1.21057864e+04 8.88272114e+02 -9.73472884e+03 5 -1.40021780e+02 -5.07927340e+02 -3.96149226e+02 6 8.01951922e+02 7.48090641e+01 -7.48958798e+02 7 4.56507504e+03 -1.13871911e+04 -1.11257352e+04 8 -1.27917809e+03 -2.67452394e+03 -6.50968917e+03 9 -1.19438533e+03 -1.22319538e+03 -1.05352226e+03 10 -5.15095840e+02 1.49066758e+03 -1.22452582e+03 11 -2.05191098e+03 6.55022901e+03 -2.24534021e+03 12 -6.71266205e+03 9.71553717e+02 -5.23945980e+03 13 2.43730412e+03 -2.85741594e+03 -5.76457373e+03 14 1.29265719e+03 1.39930729e+03 -2.07268422e+03 15 1.84085604e+03 -2.26787584e+03 -1.48547360e+03 16 -3.69274680e+01 5.02214921e+03 3.73164090e+03 17 -4.85244194e+03 -5.48767528e+03 4.01096820e+03 18 7.65144230e+03 1.48697289e+03 9.31736465e+03 19 9.13025927e+02 -2.16095568e+03 9.86443061e+02 20 -5.78740712e+03 -2.11510065e+03 2.85326707e+03 21 -3.72881600e+03 -3.41925284e+03 1.13912452e+03 22 4.64421859e+03 1.10979862e+04 1.27441962e+04 23 1.78804246e+03 -1.06560327e+03 2.22293745e+03 24 2.33829595e+03 -3.80589499e+02 2.83438708e+03 25 -6.89648348e+03 -1.36684714e+03 4.37338179e+03 26 1.02032152e+04 8.37746823e+03 1.75100292e+03 27 6.08792627e+03 -4.47749727e+03 3.26997673e+03 28 -5.99460941e+03 7.79542223e+03 2.97373981e+03 29 1.40976668e+03 3.70984914e+03 5.20878949e+03 30 3.75128184e+02 5.99412106e+03 -4.46293742e+02 31 1.36741816e+03 -2.98629212e+03 3.97310500e+03 32 8.81440198e+01 1.01165432e+03 9.22168251e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Te (Configuration in file "config-F-Te.xyz") ----------------------------------------------------------------------------------------------------- Energy = 35058.788053439544 Forces: 1 -1.09257215e+03 -2.12550454e+03 -2.70429121e+03 2 -2.51960182e+03 2.79515554e+03 -1.71417536e+03 3 1.32237043e+04 -1.16729816e+04 3.11863482e+02 4 -1.19440021e+04 1.36504661e+04 -2.08720725e+02 5 2.05715640e+03 -3.12221572e+03 -5.99313210e+02 6 4.99239733e+03 1.47174432e+03 -5.61300315e+03 7 1.84718660e+02 -1.46825120e+02 1.60078495e+00 8 -2.24451213e+03 -3.00445034e+03 3.74638336e+03 9 -4.26798139e+02 -2.69876567e+02 -4.83340702e+02 10 -5.15405491e+02 1.10186562e+03 -8.65212407e+02 11 -1.31863263e+04 -4.87913177e+02 1.06838057e+04 12 -3.54503392e+02 1.32777322e+03 -5.63657113e+02 13 1.28942048e+04 1.22732402e+03 -1.26432825e+04 14 6.25926208e+01 4.04460212e+01 -7.85402195e+01 15 1.31447116e+03 -1.78463175e+01 -1.05668655e+03 16 5.04631912e+02 1.50441850e+03 8.75532092e+02 17 -3.12726244e+03 -4.35944748e+03 -2.54555132e+03 18 -1.34158061e+04 -4.24950237e+03 -7.31313538e+03 19 1.72623807e+04 -1.81259315e+04 4.84856033e+03 20 -1.84899290e+04 1.86513621e+04 2.40468878e+03 21 2.90714740e+03 -6.84462025e+03 -4.32823477e+02 22 3.52942990e+04 -2.60793134e+04 6.21819743e+03 23 5.85396626e+01 -1.02992668e+02 4.74268527e+01 24 -7.64265256e+02 -3.34179593e+03 1.36020286e+04 25 -2.96893817e+03 -4.26973391e+03 -2.43651817e+03 26 3.21899477e+02 -6.54102179e+03 -3.83547751e+04 27 -1.02249288e+03 5.28898084e+03 5.93135982e+03 28 -2.29720312e+04 4.87691712e+03 1.99928331e+04 29 -2.23403301e+04 2.97581142e+04 -1.95679826e+04 30 3.51817445e+02 1.13184935e+03 3.55136205e+02 31 1.77503115e+03 5.28828067e+03 6.23254123e+03 32 2.41797847e+04 6.64727506e+03 2.19290513e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Te (Configuration in file "config-T-Te.xyz") ----------------------------------------------------------------------------------------------------- Energy = 35058.788053439544 Forces: 1 -1.09257215e+03 -2.12550454e+03 -2.70429121e+03 2 -2.51960182e+03 2.79515554e+03 -1.71417536e+03 3 1.32237043e+04 -1.16729816e+04 3.11863482e+02 4 -1.19440021e+04 1.36504661e+04 -2.08720725e+02 5 2.05715640e+03 -3.12221572e+03 -5.99313210e+02 6 4.99239733e+03 1.47174432e+03 -5.61300315e+03 7 1.84718660e+02 -1.46825120e+02 1.60078495e+00 8 -2.24451213e+03 -3.00445034e+03 3.74638336e+03 9 -4.26798139e+02 -2.69876567e+02 -4.83340702e+02 10 -5.15405491e+02 1.10186562e+03 -8.65212407e+02 11 -1.31863263e+04 -4.87913177e+02 1.06838057e+04 12 -3.54503392e+02 1.32777322e+03 -5.63657113e+02 13 1.28942048e+04 1.22732402e+03 -1.26432825e+04 14 6.25926208e+01 4.04460212e+01 -7.85402195e+01 15 1.31447116e+03 -1.78463175e+01 -1.05668655e+03 16 5.04631912e+02 1.50441850e+03 8.75532092e+02 17 -3.12726244e+03 -4.35944748e+03 -2.54555132e+03 18 -1.34158061e+04 -4.24950237e+03 -7.31313538e+03 19 1.72623807e+04 -1.81259315e+04 4.84856033e+03 20 -1.84899290e+04 1.86513621e+04 2.40468878e+03 21 2.90714740e+03 -6.84462025e+03 -4.32823477e+02 22 3.52942990e+04 -2.60793134e+04 6.21819743e+03 23 5.85396626e+01 -1.02992668e+02 4.74268527e+01 24 -7.64265256e+02 -3.34179593e+03 1.36020286e+04 25 -2.96893817e+03 -4.26973391e+03 -2.43651817e+03 26 3.21899477e+02 -6.54102179e+03 -3.83547751e+04 27 -1.02249288e+03 5.28898084e+03 5.93135982e+03 28 -2.29720312e+04 4.87691712e+03 1.99928331e+04 29 -2.23403301e+04 2.97581142e+04 -1.95679826e+04 30 3.51817445e+02 1.13184935e+03 3.55136205e+02 31 1.77503115e+03 5.28828067e+03 6.23254123e+03 32 2.41797847e+04 6.64727506e+03 2.19290513e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Th (Configuration in file "config-F-Th.xyz") ----------------------------------------------------------------------------------------------------- Energy = 3145588.2840629634 Forces: 1 -4.81147917e+05 -9.30416265e+05 -8.97604959e+05 2 -1.17798862e+06 4.86282607e+05 -1.65663108e+06 3 9.14626481e+05 -1.08141178e+06 -1.22157268e+05 4 -4.81875492e+05 1.55182119e+06 7.09598436e+05 5 2.67271860e+05 -4.47838692e+05 -3.81109638e+05 6 7.39420327e+04 1.21301599e+05 -1.27928522e+05 7 1.77774157e+05 -1.98751274e+05 2.31458278e+05 8 1.24461669e+06 2.29819064e+05 1.42276123e+06 9 -1.01684393e+05 -6.89290540e+03 -1.58129817e+05 10 -1.59335812e+05 3.17052091e+05 -1.63389152e+05 11 -1.10358890e+06 -6.82885919e+04 -8.23680942e+04 12 -5.26890072e+04 8.80722715e+04 6.31794935e+04 13 6.62963091e+05 -2.66230706e+05 -6.09488985e+05 14 2.43962389e+04 2.58271326e+04 -3.32057472e+04 15 -3.18640151e+05 2.53348287e+06 -2.40991360e+06 16 1.14626691e+05 3.38999288e+05 -6.06067550e+04 17 -6.52420935e+05 -2.13362577e+05 3.30053996e+05 18 8.56337995e+04 3.76677871e+05 -2.44787898e+05 19 2.17649664e+05 -6.10430850e+05 6.20623384e+05 20 -4.41158703e+05 -1.73759290e+06 1.86598713e+06 21 -4.25900113e+04 -3.34919960e+05 -2.16742556e+05 22 4.30489521e+05 -2.59338514e+06 2.39873473e+06 23 5.83979953e+05 -3.61357377e+05 9.11117328e+04 24 -2.58447255e+05 5.49671806e+05 2.29785762e+05 25 -1.38193598e+05 2.15910523e+06 -1.88897346e+06 26 -2.94126722e+04 1.61138721e+05 -1.33751314e+05 27 5.70487044e+05 -4.53231399e+05 2.53368140e+05 28 -6.52112146e+05 5.14586815e+05 -3.82944949e+03 29 4.98895139e+05 -4.35411491e+05 5.01851454e+05 30 3.00259140e+05 1.36345586e+05 -1.87283224e+05 31 3.82840232e+04 -4.75492829e+04 7.88989108e+04 32 -1.14609921e+05 1.96887046e+05 5.80488828e+05 MONOATOMIC STRUCTURE (pbc=True)-- Species = Th (Configuration in file "config-T-Th.xyz") ----------------------------------------------------------------------------------------------------- Energy = 3145588.2840629634 Forces: 1 -4.81147917e+05 -9.30416265e+05 -8.97604959e+05 2 -1.17798862e+06 4.86282607e+05 -1.65663108e+06 3 9.14626481e+05 -1.08141178e+06 -1.22157268e+05 4 -4.81875492e+05 1.55182119e+06 7.09598436e+05 5 2.67271860e+05 -4.47838692e+05 -3.81109638e+05 6 7.39420327e+04 1.21301599e+05 -1.27928522e+05 7 1.77774157e+05 -1.98751274e+05 2.31458278e+05 8 1.24461669e+06 2.29819064e+05 1.42276123e+06 9 -1.01684393e+05 -6.89290540e+03 -1.58129817e+05 10 -1.59335812e+05 3.17052091e+05 -1.63389152e+05 11 -1.10358890e+06 -6.82885919e+04 -8.23680942e+04 12 -5.26890072e+04 8.80722715e+04 6.31794935e+04 13 6.62963091e+05 -2.66230706e+05 -6.09488985e+05 14 2.43962389e+04 2.58271326e+04 -3.32057472e+04 15 -3.18640151e+05 2.53348287e+06 -2.40991360e+06 16 1.14626691e+05 3.38999288e+05 -6.06067550e+04 17 -6.52420935e+05 -2.13362577e+05 3.30053996e+05 18 8.56337995e+04 3.76677871e+05 -2.44787898e+05 19 2.17649664e+05 -6.10430850e+05 6.20623384e+05 20 -4.41158703e+05 -1.73759290e+06 1.86598713e+06 21 -4.25900113e+04 -3.34919960e+05 -2.16742556e+05 22 4.30489521e+05 -2.59338514e+06 2.39873473e+06 23 5.83979953e+05 -3.61357377e+05 9.11117328e+04 24 -2.58447255e+05 5.49671806e+05 2.29785762e+05 25 -1.38193598e+05 2.15910523e+06 -1.88897346e+06 26 -2.94126722e+04 1.61138721e+05 -1.33751314e+05 27 5.70487044e+05 -4.53231399e+05 2.53368140e+05 28 -6.52112146e+05 5.14586815e+05 -3.82944949e+03 29 4.98895139e+05 -4.35411491e+05 5.01851454e+05 30 3.00259140e+05 1.36345586e+05 -1.87283224e+05 31 3.82840232e+04 -4.75492829e+04 7.88989108e+04 32 -1.14609921e+05 1.96887046e+05 5.80488828e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ti (Configuration in file "config-F-Ti.xyz") ----------------------------------------------------------------------------------------------------- Energy = 43962.41508235916 Forces: 1 -2.66306676e+03 -3.11242731e+03 -1.43160725e+03 2 3.81235953e+03 2.46488864e+03 -2.96666321e+03 3 -4.42971742e+02 -6.74121412e+03 -3.78530732e+03 4 -2.04763229e+03 -4.49922143e+02 3.01384057e+03 5 -1.26416527e+03 -2.13863689e+03 -9.52893449e+02 6 2.90697021e+03 9.61605776e+02 -1.91929306e+03 7 2.16228787e+03 -2.37255165e+03 -9.79975627e+02 8 -2.11234417e+04 -1.72946215e+04 -2.54595674e+03 9 -2.16766254e+03 3.29426068e+03 -4.31644301e+03 10 -2.77552209e+03 2.68120793e+03 -6.20200989e+03 11 1.60264076e+04 -1.94225203e+04 -2.21315626e+03 12 -1.82737798e+04 1.74872761e+04 4.49400224e+03 13 -4.70592869e+03 -4.78526775e+03 -4.14055910e+03 14 4.92606228e+03 5.24305745e+03 -7.52563188e+02 15 2.25008664e+04 1.88658239e+04 7.23363839e+02 16 3.90635476e+03 3.59342031e+03 4.74143102e+03 17 -2.78746235e+03 -2.86303954e+03 8.97620973e+02 18 -5.31272358e+03 1.02753641e+04 1.91765090e+03 19 1.39046823e+03 -3.81358801e+03 2.54670369e+03 20 -4.06341729e+03 -1.81784761e+03 5.14534656e+03 21 4.62782319e+03 -1.22792359e+04 -4.06055815e+03 22 1.05549438e+04 -3.58935421e+04 -5.35831462e+04 23 2.57812063e+03 -2.68402874e+03 8.82123832e+02 24 -1.22056790e+04 -6.18888780e+03 1.17059424e+04 25 -2.95932440e+03 3.73985924e+03 -5.83873156e+03 26 -7.96220652e+03 1.22204149e+04 -3.99982662e+03 27 -1.24335841e+01 -5.83647324e+03 9.02716444e+03 28 -5.66547528e+02 4.08911525e+02 4.91249573e+02 29 2.76921999e+03 -4.83720793e+03 -4.83674189e+03 30 8.66022199e+03 2.01800603e+03 -7.19546444e+03 31 6.58509186e+03 4.62619170e+04 5.50460034e+04 32 -2.07323331e+03 3.01499896e+03 1.10884535e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ti (Configuration in file "config-T-Ti.xyz") ----------------------------------------------------------------------------------------------------- Energy = 43962.41508235916 Forces: 1 -2.66306676e+03 -3.11242731e+03 -1.43160725e+03 2 3.81235953e+03 2.46488864e+03 -2.96666321e+03 3 -4.42971742e+02 -6.74121412e+03 -3.78530732e+03 4 -2.04763229e+03 -4.49922143e+02 3.01384057e+03 5 -1.26416527e+03 -2.13863689e+03 -9.52893449e+02 6 2.90697021e+03 9.61605776e+02 -1.91929306e+03 7 2.16228787e+03 -2.37255165e+03 -9.79975627e+02 8 -2.11234417e+04 -1.72946215e+04 -2.54595674e+03 9 -2.16766254e+03 3.29426068e+03 -4.31644301e+03 10 -2.77552209e+03 2.68120793e+03 -6.20200989e+03 11 1.60264076e+04 -1.94225203e+04 -2.21315626e+03 12 -1.82737798e+04 1.74872761e+04 4.49400224e+03 13 -4.70592869e+03 -4.78526775e+03 -4.14055910e+03 14 4.92606228e+03 5.24305745e+03 -7.52563188e+02 15 2.25008664e+04 1.88658239e+04 7.23363839e+02 16 3.90635476e+03 3.59342031e+03 4.74143102e+03 17 -2.78746235e+03 -2.86303954e+03 8.97620973e+02 18 -5.31272358e+03 1.02753641e+04 1.91765090e+03 19 1.39046823e+03 -3.81358801e+03 2.54670369e+03 20 -4.06341729e+03 -1.81784761e+03 5.14534656e+03 21 4.62782319e+03 -1.22792359e+04 -4.06055815e+03 22 1.05549438e+04 -3.58935421e+04 -5.35831462e+04 23 2.57812063e+03 -2.68402874e+03 8.82123832e+02 24 -1.22056790e+04 -6.18888780e+03 1.17059424e+04 25 -2.95932440e+03 3.73985924e+03 -5.83873156e+03 26 -7.96220652e+03 1.22204149e+04 -3.99982662e+03 27 -1.24335841e+01 -5.83647324e+03 9.02716444e+03 28 -5.66547528e+02 4.08911525e+02 4.91249573e+02 29 2.76921999e+03 -4.83720793e+03 -4.83674189e+03 30 8.66022199e+03 2.01800603e+03 -7.19546444e+03 31 6.58509186e+03 4.62619170e+04 5.50460034e+04 32 -2.07323331e+03 3.01499896e+03 1.10884535e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Tl (Configuration in file "config-F-Tl.xyz") ----------------------------------------------------------------------------------------------------- Energy = 8966.765992393674 Forces: 1 -2.89510585e+03 -2.30954127e+03 -1.08330257e+03 2 1.60671436e+03 3.33181146e+03 -1.60420638e+03 3 2.13210810e+03 -1.25614005e+03 1.33941752e+03 4 -8.07066965e+02 1.56064654e+03 -9.81926292e+02 5 -1.22493267e+02 -3.78659014e+02 -3.68128933e+02 6 5.05695917e+02 1.16343553e+02 -3.17151500e+02 7 2.16151733e+03 -8.38106682e+01 -1.85356036e+03 8 6.85131777e+02 -5.32851833e+03 5.92563868e+03 9 3.89264695e+01 -9.70439809e+02 -1.00826024e+03 10 -1.15847810e+03 3.69175812e+02 -1.22419519e+03 11 -9.26323796e+02 -5.87663035e+02 -2.62591235e+01 12 -2.08841778e+02 1.10377460e+03 8.80891401e+02 13 -7.34717003e+02 2.96761827e+03 -6.91413817e+03 14 1.14034808e+03 1.26917293e+02 -7.95095494e+02 15 7.19980450e+02 1.12106433e+03 -1.26922842e+03 16 9.13255783e+02 2.13048932e+03 2.18752925e+03 17 -1.32704326e+03 -2.55580800e+03 1.68898027e+03 18 4.17387172e+03 1.13933317e+03 -3.55062032e+03 19 2.11464585e+03 -3.50991990e+03 2.46273366e+03 20 -5.76484631e+03 2.68985856e+03 1.91223807e+03 21 -2.67242338e+03 -1.79055041e+02 1.33259019e+03 22 3.64591945e+02 -1.54016907e+03 1.18104711e+03 23 7.53862013e+02 -1.11464129e+02 7.45367925e+02 24 1.96168152e+02 1.80635550e+02 2.38314236e+02 25 -3.25268860e+03 -3.23442807e+03 -9.70169119e+02 26 2.53425016e+03 5.87852285e+03 -3.01821968e+03 27 1.16101321e+03 -2.29076598e+03 3.44562116e+03 28 -1.57077245e+03 7.01676245e+02 1.66470160e+03 29 -1.05370343e+03 6.81110055e+01 -1.56310851e+03 30 5.69506677e+02 9.57695814e+02 -9.87714090e+02 31 1.53430079e+03 -1.13951910e+03 2.08156287e+03 32 -8.11384611e+02 1.03222710e+03 4.48650469e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Tl (Configuration in file "config-T-Tl.xyz") ----------------------------------------------------------------------------------------------------- Energy = 8966.765992393674 Forces: 1 -2.89510585e+03 -2.30954127e+03 -1.08330257e+03 2 1.60671436e+03 3.33181146e+03 -1.60420638e+03 3 2.13210810e+03 -1.25614005e+03 1.33941752e+03 4 -8.07066965e+02 1.56064654e+03 -9.81926292e+02 5 -1.22493267e+02 -3.78659014e+02 -3.68128933e+02 6 5.05695917e+02 1.16343553e+02 -3.17151500e+02 7 2.16151733e+03 -8.38106682e+01 -1.85356036e+03 8 6.85131777e+02 -5.32851833e+03 5.92563868e+03 9 3.89264695e+01 -9.70439809e+02 -1.00826024e+03 10 -1.15847810e+03 3.69175812e+02 -1.22419519e+03 11 -9.26323796e+02 -5.87663035e+02 -2.62591235e+01 12 -2.08841778e+02 1.10377460e+03 8.80891401e+02 13 -7.34717003e+02 2.96761827e+03 -6.91413817e+03 14 1.14034808e+03 1.26917293e+02 -7.95095494e+02 15 7.19980450e+02 1.12106433e+03 -1.26922842e+03 16 9.13255783e+02 2.13048932e+03 2.18752925e+03 17 -1.32704326e+03 -2.55580800e+03 1.68898027e+03 18 4.17387172e+03 1.13933317e+03 -3.55062032e+03 19 2.11464585e+03 -3.50991990e+03 2.46273366e+03 20 -5.76484631e+03 2.68985856e+03 1.91223807e+03 21 -2.67242338e+03 -1.79055041e+02 1.33259019e+03 22 3.64591945e+02 -1.54016907e+03 1.18104711e+03 23 7.53862013e+02 -1.11464129e+02 7.45367925e+02 24 1.96168152e+02 1.80635550e+02 2.38314236e+02 25 -3.25268860e+03 -3.23442807e+03 -9.70169119e+02 26 2.53425016e+03 5.87852285e+03 -3.01821968e+03 27 1.16101321e+03 -2.29076598e+03 3.44562116e+03 28 -1.57077245e+03 7.01676245e+02 1.66470160e+03 29 -1.05370343e+03 6.81110055e+01 -1.56310851e+03 30 5.69506677e+02 9.57695814e+02 -9.87714090e+02 31 1.53430079e+03 -1.13951910e+03 2.08156287e+03 32 -8.11384611e+02 1.03222710e+03 4.48650469e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Tm (Configuration in file "config-F-Tm.xyz") ----------------------------------------------------------------------------------------------------- Energy = 201473.6661547348 Forces: 1 -1.59219045e+04 -2.14408634e+04 -3.33460305e+04 2 2.97062758e+03 -4.47093049e+04 -5.75801952e+04 3 3.01960478e+04 -8.03446933e+03 -1.00222304e+04 4 -1.43597363e+04 2.88627097e+04 1.03446101e+04 5 -3.72276216e+04 -2.66745839e+04 -4.42344117e+04 6 3.62806845e+04 -1.00300511e+04 -2.99709327e+04 7 5.45528830e+04 -1.14430159e+04 3.45944034e+04 8 -2.24642594e+04 -4.45640353e+04 5.51435042e+04 9 -1.66522934e+04 -7.38480872e+04 -1.23609187e+05 10 -3.70318767e+03 3.38752290e+03 -4.86075679e+03 11 1.80282746e+04 3.07308639e+04 8.42451028e+04 12 -2.95157684e+04 9.49707210e+04 8.91822814e+04 13 -2.38011554e+04 6.76426116e+04 -4.25569730e+04 14 1.52210242e+04 2.90976468e+03 -1.43208204e+04 15 1.63012891e+04 4.87224570e+04 -3.69273808e+04 16 -2.41745142e+03 9.96851947e+03 1.42952781e+04 17 -1.88043573e+04 -1.37169261e+04 3.19126774e+04 18 9.91148136e+03 -5.24075350e+04 -6.97086208e+04 19 -2.02543347e+04 -2.20168143e+04 1.25150899e+04 20 -3.90292548e+04 -3.68549057e+03 3.58896689e+04 21 5.58683043e+03 -5.77732878e+03 -3.86035582e+03 22 7.91624318e+04 -7.47886559e+04 2.32686248e+04 23 1.11461725e+04 -9.52887742e+03 2.43942079e+03 24 1.33098408e+04 -9.14494586e+03 3.77023878e+04 25 -1.00489778e+04 8.99687527e+03 -6.92240492e+03 26 7.69820869e+02 3.29450619e+03 -2.10424420e+03 27 1.15724765e+04 5.86185690e+04 4.98750702e+04 28 -1.26473020e+03 2.51906412e+03 2.95329896e+03 29 -8.06912710e+04 4.38963965e+04 -4.60336420e+04 30 3.58406461e+04 1.04421518e+05 -8.65889427e+04 31 8.09115163e+03 -8.58392081e+04 1.16267538e+05 32 -1.27853789e+04 8.70809402e+03 1.20181718e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Tm (Configuration in file "config-T-Tm.xyz") ----------------------------------------------------------------------------------------------------- Energy = 201473.6661547348 Forces: 1 -1.59219045e+04 -2.14408634e+04 -3.33460305e+04 2 2.97062758e+03 -4.47093049e+04 -5.75801952e+04 3 3.01960478e+04 -8.03446933e+03 -1.00222304e+04 4 -1.43597363e+04 2.88627097e+04 1.03446101e+04 5 -3.72276216e+04 -2.66745839e+04 -4.42344117e+04 6 3.62806845e+04 -1.00300511e+04 -2.99709327e+04 7 5.45528830e+04 -1.14430159e+04 3.45944034e+04 8 -2.24642594e+04 -4.45640353e+04 5.51435042e+04 9 -1.66522934e+04 -7.38480872e+04 -1.23609187e+05 10 -3.70318767e+03 3.38752290e+03 -4.86075679e+03 11 1.80282746e+04 3.07308639e+04 8.42451028e+04 12 -2.95157684e+04 9.49707210e+04 8.91822814e+04 13 -2.38011554e+04 6.76426116e+04 -4.25569730e+04 14 1.52210242e+04 2.90976468e+03 -1.43208204e+04 15 1.63012891e+04 4.87224570e+04 -3.69273808e+04 16 -2.41745142e+03 9.96851947e+03 1.42952781e+04 17 -1.88043573e+04 -1.37169261e+04 3.19126774e+04 18 9.91148136e+03 -5.24075350e+04 -6.97086208e+04 19 -2.02543347e+04 -2.20168143e+04 1.25150899e+04 20 -3.90292548e+04 -3.68549057e+03 3.58896689e+04 21 5.58683043e+03 -5.77732878e+03 -3.86035582e+03 22 7.91624318e+04 -7.47886559e+04 2.32686248e+04 23 1.11461725e+04 -9.52887742e+03 2.43942079e+03 24 1.33098408e+04 -9.14494586e+03 3.77023878e+04 25 -1.00489778e+04 8.99687527e+03 -6.92240492e+03 26 7.69820869e+02 3.29450619e+03 -2.10424420e+03 27 1.15724765e+04 5.86185690e+04 4.98750702e+04 28 -1.26473020e+03 2.51906412e+03 2.95329896e+03 29 -8.06912710e+04 4.38963965e+04 -4.60336420e+04 30 3.58406461e+04 1.04421518e+05 -8.65889427e+04 31 8.09115163e+03 -8.58392081e+04 1.16267538e+05 32 -1.27853789e+04 8.70809402e+03 1.20181718e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ts (Configuration in file "config-F-Ts.xyz") ----------------------------------------------------------------------------------------------------- Energy = 120985.44549238817 Forces: 1 -1.90087614e+03 -2.45789029e+03 -2.57790698e+03 2 -7.17002008e+04 -1.22049804e+04 -1.15498785e+05 3 -1.94580370e+03 -3.43279847e+04 2.09756150e+04 4 -9.76057062e+03 -1.31585436e+03 -3.23919959e+02 5 -3.87988161e+03 -1.25986928e+03 -7.43328490e+03 6 6.16483376e+03 -5.44260015e+03 -1.15657730e+03 7 4.65549639e+03 -2.02541546e+03 4.65249617e+03 8 7.30286699e+04 2.55164368e+04 7.11735332e+04 9 -3.87340676e+03 -3.33564635e+03 -2.60202643e+03 10 3.18975415e+03 5.09185569e+03 -4.65090308e+03 11 -6.40697823e+02 -3.02988613e+04 -3.46517488e+04 12 -7.90506800e+03 4.63997133e+03 -7.55723495e+02 13 -1.41715032e+04 -7.05285676e+03 -5.98562938e+03 14 1.24508916e+04 1.35697482e+04 -2.45778273e+03 15 6.92311785e+02 2.15170732e+05 -1.10226143e+05 16 8.64694294e+03 1.12272035e+04 3.42282418e+03 17 -2.74130844e+03 -3.48699692e+03 -3.81091533e+03 18 -1.72460796e+04 -1.93355123e+04 2.68323430e+03 19 2.20001753e+04 -3.01066868e+04 4.94041010e+03 20 -2.53116701e+04 2.72540277e+04 1.64928027e+03 21 -7.48721491e+03 -3.72206480e+03 -4.06049877e+03 22 3.02873804e+04 -2.10802309e+05 1.03033992e+05 23 9.08597809e+03 -1.36349054e+03 5.27707171e+03 24 -4.64762336e+02 -3.22433990e+03 8.00213533e+03 25 -6.09488865e+03 2.23178333e+03 7.83778253e+03 26 -1.58432925e+03 2.67440336e+04 3.91028127e+04 27 2.34874872e+03 3.29777689e+03 3.36974269e+03 28 -1.42370373e+03 1.27465732e+03 7.02206299e+02 29 9.37770247e+02 2.79693015e+04 1.41796750e+04 30 -1.59579625e+04 1.09622414e+05 -1.00908468e+05 31 2.84808778e+04 -1.05221005e+05 9.93470706e+04 32 -7.87990278e+03 3.37442301e+03 6.75043079e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ts (Configuration in file "config-T-Ts.xyz") ----------------------------------------------------------------------------------------------------- Energy = 120985.44549238817 Forces: 1 -1.90087614e+03 -2.45789029e+03 -2.57790698e+03 2 -7.17002008e+04 -1.22049804e+04 -1.15498785e+05 3 -1.94580370e+03 -3.43279847e+04 2.09756150e+04 4 -9.76057062e+03 -1.31585436e+03 -3.23919959e+02 5 -3.87988161e+03 -1.25986928e+03 -7.43328490e+03 6 6.16483376e+03 -5.44260015e+03 -1.15657730e+03 7 4.65549639e+03 -2.02541546e+03 4.65249617e+03 8 7.30286699e+04 2.55164368e+04 7.11735332e+04 9 -3.87340676e+03 -3.33564635e+03 -2.60202643e+03 10 3.18975415e+03 5.09185569e+03 -4.65090308e+03 11 -6.40697823e+02 -3.02988613e+04 -3.46517488e+04 12 -7.90506800e+03 4.63997133e+03 -7.55723495e+02 13 -1.41715032e+04 -7.05285676e+03 -5.98562938e+03 14 1.24508916e+04 1.35697482e+04 -2.45778273e+03 15 6.92311785e+02 2.15170732e+05 -1.10226143e+05 16 8.64694294e+03 1.12272035e+04 3.42282418e+03 17 -2.74130844e+03 -3.48699692e+03 -3.81091533e+03 18 -1.72460796e+04 -1.93355123e+04 2.68323430e+03 19 2.20001753e+04 -3.01066868e+04 4.94041010e+03 20 -2.53116701e+04 2.72540277e+04 1.64928027e+03 21 -7.48721491e+03 -3.72206480e+03 -4.06049877e+03 22 3.02873804e+04 -2.10802309e+05 1.03033992e+05 23 9.08597809e+03 -1.36349054e+03 5.27707171e+03 24 -4.64762336e+02 -3.22433990e+03 8.00213533e+03 25 -6.09488865e+03 2.23178333e+03 7.83778253e+03 26 -1.58432925e+03 2.67440336e+04 3.91028127e+04 27 2.34874872e+03 3.29777689e+03 3.36974269e+03 28 -1.42370373e+03 1.27465732e+03 7.02206299e+02 29 9.37770247e+02 2.79693015e+04 1.41796750e+04 30 -1.59579625e+04 1.09622414e+05 -1.00908468e+05 31 2.84808778e+04 -1.05221005e+05 9.93470706e+04 32 -7.87990278e+03 3.37442301e+03 6.75043079e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = U (Configuration in file "config-F-U.xyz") ----------------------------------------------------------------------------------------------------- Energy = 930171.4243766966 Forces: 1 -8.70796942e+03 -4.66193297e+03 -1.11673483e+04 2 -6.42356815e+05 6.47479521e+05 -1.06737521e+05 3 3.06854902e+04 -5.21887477e+04 1.50062330e+04 4 -5.49930709e+04 3.41494093e+04 -1.42681227e+02 5 6.19857062e+05 -6.78232599e+05 6.64957564e+04 6 3.78148027e+03 9.51306678e+04 -1.17074064e+05 7 2.31196445e+04 -1.12667639e+05 1.05057708e+05 8 2.15696758e+05 -1.18522233e+05 -1.42798360e+05 9 -2.18586594e+04 -3.11766433e+04 -3.25678407e+04 10 1.51133288e+04 1.05507475e+04 -1.34042484e+04 11 1.06553665e+05 3.70014492e+05 -6.78658636e+05 12 -1.39451600e+04 6.00290375e+04 9.28946864e+02 13 2.57150735e+04 9.67089944e+04 -8.68003434e+04 14 5.74244255e+02 1.00565104e+04 -1.09054371e+04 15 1.97495806e+04 -1.80460120e+04 -9.88738616e+03 16 -6.74608645e+04 1.87964397e+04 -8.45815094e+04 17 -2.45726891e+04 -9.69631012e+05 -3.83072370e+05 18 -1.07898080e+05 -4.99890120e+05 5.59338252e+05 19 2.96860696e+03 -7.04443148e+03 2.34511551e+04 20 -3.80201478e+03 9.64906463e+05 3.81800763e+05 21 -4.53258137e+04 -6.55120222e+04 -7.03192274e+04 22 2.09821769e+05 -2.11246402e+05 -6.99934383e+04 23 1.54328081e+05 -1.41439365e+05 1.46781162e+04 24 -1.01191128e+05 1.28758819e+05 1.24612780e+05 25 -2.84539119e+05 6.56860709e+04 2.31455053e+05 26 4.30304259e+04 3.43290283e+04 5.76536951e+03 27 3.48153258e+03 5.98599832e+04 1.14194645e+05 28 -2.80416189e+04 5.57689373e+03 2.92588058e+04 29 -1.18616210e+06 -2.78397752e+05 -7.79970763e+05 30 6.77042076e+04 4.29695735e+05 -2.08634413e+05 31 1.05490756e+06 1.49517317e+05 1.12447232e+06 32 -6.23341365e+03 7.41078127e+03 1.01996785e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = U (Configuration in file "config-T-U.xyz") ----------------------------------------------------------------------------------------------------- Energy = 930171.4243766966 Forces: 1 -8.70796942e+03 -4.66193297e+03 -1.11673483e+04 2 -6.42356815e+05 6.47479521e+05 -1.06737521e+05 3 3.06854902e+04 -5.21887477e+04 1.50062330e+04 4 -5.49930709e+04 3.41494093e+04 -1.42681227e+02 5 6.19857062e+05 -6.78232599e+05 6.64957564e+04 6 3.78148027e+03 9.51306678e+04 -1.17074064e+05 7 2.31196445e+04 -1.12667639e+05 1.05057708e+05 8 2.15696758e+05 -1.18522233e+05 -1.42798360e+05 9 -2.18586594e+04 -3.11766433e+04 -3.25678407e+04 10 1.51133288e+04 1.05507475e+04 -1.34042484e+04 11 1.06553665e+05 3.70014492e+05 -6.78658636e+05 12 -1.39451600e+04 6.00290375e+04 9.28946864e+02 13 2.57150735e+04 9.67089944e+04 -8.68003434e+04 14 5.74244255e+02 1.00565104e+04 -1.09054371e+04 15 1.97495806e+04 -1.80460120e+04 -9.88738616e+03 16 -6.74608645e+04 1.87964397e+04 -8.45815094e+04 17 -2.45726891e+04 -9.69631012e+05 -3.83072370e+05 18 -1.07898080e+05 -4.99890120e+05 5.59338252e+05 19 2.96860696e+03 -7.04443148e+03 2.34511551e+04 20 -3.80201478e+03 9.64906463e+05 3.81800763e+05 21 -4.53258137e+04 -6.55120222e+04 -7.03192274e+04 22 2.09821769e+05 -2.11246402e+05 -6.99934383e+04 23 1.54328081e+05 -1.41439365e+05 1.46781162e+04 24 -1.01191128e+05 1.28758819e+05 1.24612780e+05 25 -2.84539119e+05 6.56860709e+04 2.31455053e+05 26 4.30304259e+04 3.43290283e+04 5.76536951e+03 27 3.48153258e+03 5.98599832e+04 1.14194645e+05 28 -2.80416189e+04 5.57689373e+03 2.92588058e+04 29 -1.18616210e+06 -2.78397752e+05 -7.79970763e+05 30 6.77042076e+04 4.29695735e+05 -2.08634413e+05 31 1.05490756e+06 1.49517317e+05 1.12447232e+06 32 -6.23341365e+03 7.41078127e+03 1.01996785e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = V (Configuration in file "config-F-V.xyz") ----------------------------------------------------------------------------------------------------- Energy = 107237.46661798425 Forces: 1 -6.75115378e+03 -1.35239836e+04 -8.89611799e+03 2 2.03012762e+04 7.22098131e+03 -2.71856194e+04 3 5.84725878e+02 -8.76006598e+03 1.47600574e+03 4 -2.16540977e+04 1.22143199e+04 3.14353932e+04 5 -6.30599745e+03 -4.22188126e+03 -9.65942869e+03 6 4.38394153e+03 4.78874793e+03 -4.08911490e+03 7 1.19313634e+04 -9.07338729e+03 6.82787310e+03 8 -1.11035097e+04 2.74848549e+03 -9.28338998e+03 9 -5.52845134e+03 -1.10292017e+04 -8.93182253e+03 10 1.04534156e+03 4.27935570e+03 -5.32375858e+03 11 -4.00468690e+03 -2.82451714e+04 -2.29418289e+04 12 -5.29824967e+03 1.53796986e+04 7.93160665e+03 13 -5.72991921e+04 -8.62825775e+03 -5.59101010e+04 14 4.58278471e+04 7.12426865e+04 -4.41457948e+04 15 2.63833501e+04 -7.83126905e+04 7.63365878e+04 16 -2.40806966e+04 2.75268625e+04 -2.62718601e+04 17 -1.02372429e+04 -2.09077519e+04 -1.56237857e+04 18 5.40370317e+04 2.15909055e+04 -7.68721205e+04 19 -2.16577785e+04 -3.21574594e+04 4.38427621e+04 20 -8.05227551e+04 2.19918279e+04 6.96765978e+04 21 2.34220292e+04 -1.39515886e+04 -3.76473647e+04 22 1.36398145e+04 -3.55084214e+03 2.55223034e+03 23 1.24340005e+04 -2.48300796e+03 1.08971269e+04 24 1.97293723e+04 1.95235445e+04 1.59354884e+04 25 -3.48334172e+03 -8.29464403e-01 1.75954287e+03 26 -4.74358225e+03 2.96622820e+04 2.09679309e+04 27 2.80936107e+03 -7.59001790e+03 3.39422873e+03 28 -6.20809387e+03 5.03203638e+03 1.36787376e+03 29 -9.66051230e+03 -1.18444366e+04 1.59770156e+04 30 3.91679046e+04 6.62195710e+03 3.16125759e+04 31 9.50098149e+02 2.05277710e+03 7.77787443e+03 32 1.89188413e+03 2.40410508e+03 3.01339357e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = V (Configuration in file "config-T-V.xyz") ----------------------------------------------------------------------------------------------------- Energy = 107237.46661798425 Forces: 1 -6.75115378e+03 -1.35239836e+04 -8.89611799e+03 2 2.03012762e+04 7.22098131e+03 -2.71856194e+04 3 5.84725878e+02 -8.76006598e+03 1.47600574e+03 4 -2.16540977e+04 1.22143199e+04 3.14353932e+04 5 -6.30599745e+03 -4.22188126e+03 -9.65942869e+03 6 4.38394153e+03 4.78874793e+03 -4.08911490e+03 7 1.19313634e+04 -9.07338729e+03 6.82787310e+03 8 -1.11035097e+04 2.74848549e+03 -9.28338998e+03 9 -5.52845134e+03 -1.10292017e+04 -8.93182253e+03 10 1.04534156e+03 4.27935570e+03 -5.32375858e+03 11 -4.00468690e+03 -2.82451714e+04 -2.29418289e+04 12 -5.29824967e+03 1.53796986e+04 7.93160665e+03 13 -5.72991921e+04 -8.62825775e+03 -5.59101010e+04 14 4.58278471e+04 7.12426865e+04 -4.41457948e+04 15 2.63833501e+04 -7.83126905e+04 7.63365878e+04 16 -2.40806966e+04 2.75268625e+04 -2.62718601e+04 17 -1.02372429e+04 -2.09077519e+04 -1.56237857e+04 18 5.40370317e+04 2.15909055e+04 -7.68721205e+04 19 -2.16577785e+04 -3.21574594e+04 4.38427621e+04 20 -8.05227551e+04 2.19918279e+04 6.96765978e+04 21 2.34220292e+04 -1.39515886e+04 -3.76473647e+04 22 1.36398145e+04 -3.55084214e+03 2.55223034e+03 23 1.24340005e+04 -2.48300796e+03 1.08971269e+04 24 1.97293723e+04 1.95235445e+04 1.59354884e+04 25 -3.48334172e+03 -8.29464403e-01 1.75954287e+03 26 -4.74358225e+03 2.96622820e+04 2.09679309e+04 27 2.80936107e+03 -7.59001790e+03 3.39422873e+03 28 -6.20809387e+03 5.03203638e+03 1.36787376e+03 29 -9.66051230e+03 -1.18444366e+04 1.59770156e+04 30 3.91679046e+04 6.62195710e+03 3.16125759e+04 31 9.50098149e+02 2.05277710e+03 7.77787443e+03 32 1.89188413e+03 2.40410508e+03 3.01339357e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = W (Configuration in file "config-F-W.xyz") ----------------------------------------------------------------------------------------------------- Energy = 350533.5818015898 Forces: 1 -8.56086581e+03 -5.89952968e+03 -6.77940857e+03 2 2.29644102e+05 -1.66548032e+05 -1.52961487e+05 3 -3.32876416e+04 -6.99868772e+04 3.23863916e+04 4 -2.09983523e+05 -1.84691819e+05 3.51984898e+05 5 4.90693173e+03 -2.04176227e+05 -2.54201221e+05 6 2.87896416e+04 4.49778582e+04 -3.67819082e+04 7 8.83056342e+04 -6.27705443e+04 8.74762929e+04 8 -3.59236251e+04 2.22653494e+05 1.97282256e+05 9 -1.00778908e+05 3.60391344e+05 -2.57350940e+05 10 8.85491255e+03 1.00397287e+04 -1.71825522e+04 11 4.03687265e+03 -1.40466924e+04 -2.55101840e+04 12 -2.28367284e+04 1.01409943e+04 6.38655740e+03 13 2.27324345e+04 1.93924939e+04 -1.66229259e+04 14 1.62035973e+03 1.11137801e+03 -2.30740450e+03 15 1.69438432e+04 -3.41164921e+04 -4.23450173e+04 16 6.10183943e+04 1.86814120e+04 -6.78635046e+04 17 -7.67894017e+04 -2.15120748e+04 -8.69932873e+04 18 -1.56737918e+04 -3.29633326e+04 6.08494582e+03 19 6.24301553e+04 -2.51014735e+03 8.87832682e+04 20 -4.21694532e+04 -1.34007786e+05 1.39768564e+05 21 -1.07653094e+04 -3.69051417e+04 -4.19594140e+04 22 2.83477473e+04 -5.85474933e+03 1.89629038e+04 23 2.22020056e+04 -8.68505462e+03 2.06168168e+04 24 1.18408988e+03 4.15936072e+04 3.50344947e+04 25 -4.03605713e+04 1.29037112e+05 -1.86822336e+05 26 -5.73987867e+04 2.76164523e+04 9.20820922e+04 27 6.81724205e+04 7.35764423e+03 6.30892395e+04 28 -1.20845084e+04 1.49856159e+04 3.46263347e+03 29 8.83927048e+02 2.69838216e+04 8.40367231e+03 30 8.06199944e+03 4.69074945e+04 3.32209645e+04 31 2.47243271e+04 -1.90610768e+04 7.57542557e+03 32 -1.62466838e+04 2.18651269e+04 3.08017462e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = W (Configuration in file "config-T-W.xyz") ----------------------------------------------------------------------------------------------------- Energy = 350533.5818015898 Forces: 1 -8.56086581e+03 -5.89952968e+03 -6.77940857e+03 2 2.29644102e+05 -1.66548032e+05 -1.52961487e+05 3 -3.32876416e+04 -6.99868772e+04 3.23863916e+04 4 -2.09983523e+05 -1.84691819e+05 3.51984898e+05 5 4.90693173e+03 -2.04176227e+05 -2.54201221e+05 6 2.87896416e+04 4.49778582e+04 -3.67819082e+04 7 8.83056342e+04 -6.27705443e+04 8.74762929e+04 8 -3.59236251e+04 2.22653494e+05 1.97282256e+05 9 -1.00778908e+05 3.60391344e+05 -2.57350940e+05 10 8.85491255e+03 1.00397287e+04 -1.71825522e+04 11 4.03687265e+03 -1.40466924e+04 -2.55101840e+04 12 -2.28367284e+04 1.01409943e+04 6.38655740e+03 13 2.27324345e+04 1.93924939e+04 -1.66229259e+04 14 1.62035973e+03 1.11137801e+03 -2.30740450e+03 15 1.69438432e+04 -3.41164921e+04 -4.23450173e+04 16 6.10183943e+04 1.86814120e+04 -6.78635046e+04 17 -7.67894017e+04 -2.15120748e+04 -8.69932873e+04 18 -1.56737918e+04 -3.29633326e+04 6.08494582e+03 19 6.24301553e+04 -2.51014735e+03 8.87832682e+04 20 -4.21694532e+04 -1.34007786e+05 1.39768564e+05 21 -1.07653094e+04 -3.69051417e+04 -4.19594140e+04 22 2.83477473e+04 -5.85474933e+03 1.89629038e+04 23 2.22020056e+04 -8.68505462e+03 2.06168168e+04 24 1.18408988e+03 4.15936072e+04 3.50344947e+04 25 -4.03605713e+04 1.29037112e+05 -1.86822336e+05 26 -5.73987867e+04 2.76164523e+04 9.20820922e+04 27 6.81724205e+04 7.35764423e+03 6.30892395e+04 28 -1.20845084e+04 1.49856159e+04 3.46263347e+03 29 8.83927048e+02 2.69838216e+04 8.40367231e+03 30 8.06199944e+03 4.69074945e+04 3.32209645e+04 31 2.47243271e+04 -1.90610768e+04 7.57542557e+03 32 -1.62466838e+04 2.18651269e+04 3.08017462e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Xe (Configuration in file "config-F-Xe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 313.54603122680544 Forces: 1 -1.56384724e+01 -5.95678820e+01 -7.71925199e+01 2 -1.81463536e+02 1.06776500e+02 -1.57005996e+01 3 -2.26655809e+02 -3.37833739e+01 -1.94703728e+02 4 -2.20580888e+01 4.83473020e+01 5.53201390e+01 5 1.63576276e+02 -1.44593625e+02 -8.58122285e+00 6 4.27170299e+01 -1.80849024e+01 -1.05190622e+01 7 1.70226635e+01 -1.92187822e+01 -4.06389811e+00 8 2.87264989e+01 5.66794556e+01 -8.93288599e-01 9 -2.51855707e+01 -3.00873395e+02 -2.26619523e+02 10 -2.10064581e-01 1.58902116e+00 -3.36106377e+00 11 5.63313748e+01 5.17467218e+00 -7.13751840e+01 12 1.83637433e+01 3.05920524e+02 2.19260417e+02 13 -1.50406850e+01 5.45767006e+01 -1.11833733e+01 14 4.75838976e+01 8.30914811e+01 -9.54094825e+01 15 2.32925664e+01 -1.07690696e+02 7.50561663e+01 16 -7.13408003e+01 2.66455122e+01 9.58594250e+00 17 -2.89313633e+01 -1.93412743e+01 2.77426679e+01 18 -2.20832217e+02 -3.29516276e+02 -5.68007190e+01 19 -5.89650646e+00 -3.14131377e+00 1.04935909e+01 20 -6.28010911e+00 -1.37141541e+00 2.17414273e+00 21 2.25745907e+02 -3.17470363e+01 1.90242286e+02 22 2.11011593e+01 8.65185860e+00 -1.72222327e+01 23 1.73345242e+00 -9.92617492e+00 8.44248820e+00 24 -2.02836381e+01 -3.78248091e+01 3.63327473e+01 25 -6.39509039e+01 1.66074855e+01 4.17118862e+01 26 7.29967628e+00 1.90362040e+01 5.97381874e+00 27 -5.90019737e+01 4.12446979e+01 1.42761805e+02 28 -5.49130263e+00 1.00011972e+01 9.35979252e+00 29 2.82720992e+02 2.96666139e+02 -6.61319102e+01 30 9.37675726e+00 7.19940689e+00 1.43902528e+01 31 2.48947746e+01 2.41255929e+01 5.86714731e+00 32 -2.22572838e+00 4.34720477e+00 5.04251721e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Xe (Configuration in file "config-T-Xe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 313.54603122680544 Forces: 1 -1.56384724e+01 -5.95678820e+01 -7.71925199e+01 2 -1.81463536e+02 1.06776500e+02 -1.57005996e+01 3 -2.26655809e+02 -3.37833739e+01 -1.94703728e+02 4 -2.20580888e+01 4.83473020e+01 5.53201390e+01 5 1.63576276e+02 -1.44593625e+02 -8.58122285e+00 6 4.27170299e+01 -1.80849024e+01 -1.05190622e+01 7 1.70226635e+01 -1.92187822e+01 -4.06389811e+00 8 2.87264989e+01 5.66794556e+01 -8.93288599e-01 9 -2.51855707e+01 -3.00873395e+02 -2.26619523e+02 10 -2.10064581e-01 1.58902116e+00 -3.36106377e+00 11 5.63313748e+01 5.17467218e+00 -7.13751840e+01 12 1.83637433e+01 3.05920524e+02 2.19260417e+02 13 -1.50406850e+01 5.45767006e+01 -1.11833733e+01 14 4.75838976e+01 8.30914811e+01 -9.54094825e+01 15 2.32925664e+01 -1.07690696e+02 7.50561663e+01 16 -7.13408003e+01 2.66455122e+01 9.58594250e+00 17 -2.89313633e+01 -1.93412743e+01 2.77426679e+01 18 -2.20832217e+02 -3.29516276e+02 -5.68007190e+01 19 -5.89650646e+00 -3.14131377e+00 1.04935909e+01 20 -6.28010911e+00 -1.37141541e+00 2.17414273e+00 21 2.25745907e+02 -3.17470363e+01 1.90242286e+02 22 2.11011593e+01 8.65185860e+00 -1.72222327e+01 23 1.73345242e+00 -9.92617492e+00 8.44248820e+00 24 -2.02836381e+01 -3.78248091e+01 3.63327473e+01 25 -6.39509039e+01 1.66074855e+01 4.17118862e+01 26 7.29967628e+00 1.90362040e+01 5.97381874e+00 27 -5.90019737e+01 4.12446979e+01 1.42761805e+02 28 -5.49130263e+00 1.00011972e+01 9.35979252e+00 29 2.82720992e+02 2.96666139e+02 -6.61319102e+01 30 9.37675726e+00 7.19940689e+00 1.43902528e+01 31 2.48947746e+01 2.41255929e+01 5.86714731e+00 32 -2.22572838e+00 4.34720477e+00 5.04251721e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Y (Configuration in file "config-F-Y.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1065357.2661063403 Forces: 1 -1.64761838e+04 -1.91865093e+04 -1.55729324e+04 2 -1.69859047e+05 1.18650990e+05 -2.95934901e+04 3 6.72086343e+05 -7.01706900e+05 8.71559420e+04 4 -6.43446139e+05 6.40434388e+05 -2.21101466e+05 5 6.24478154e+04 -1.92996101e+05 -3.40096626e+04 6 5.71399323e+04 4.03572515e+05 -2.39735845e+05 7 5.35344727e+04 -3.68944356e+05 2.61981401e+05 8 9.23674805e+04 -1.09208969e+05 -3.40265002e+04 9 -1.23535221e+05 -7.20113028e+04 -8.41108932e+04 10 5.11753749e+04 1.25421178e+05 -6.08746611e+04 11 -2.57444001e+04 5.32910946e+04 2.65353132e+04 12 -5.48537553e+04 1.49545374e+04 -3.00465247e+04 13 -4.66477024e+04 3.57247965e+04 -1.39074252e+05 14 1.27578294e+04 5.12495394e+04 -6.18426932e+04 15 1.20948865e+05 -1.74845181e+04 1.16507989e+05 16 3.72477119e+04 3.06658678e+04 3.80742932e+04 17 -1.19387337e+05 -7.86246430e+04 7.17482404e+04 18 1.40733171e+06 -1.32754435e+06 -2.28561320e+05 19 -1.31242947e+04 -8.92934861e+04 2.53023426e+04 20 -1.69918450e+05 -4.89353400e+04 1.88014911e+05 21 -2.15955667e+05 -2.81586416e+05 -6.49602740e+03 22 2.99521759e+05 1.41474957e+05 -7.40106632e+04 23 7.25951511e+04 -4.57205590e+04 3.93063510e+04 24 5.33901689e+03 9.59083877e+04 8.04279448e+04 25 -1.39564980e+06 1.42114999e+06 1.68650429e+05 26 5.42111286e+04 4.71090291e+04 5.00170079e+04 27 1.43532732e+03 9.72703217e+03 5.48116791e+04 28 -1.25603270e+04 1.63886089e+04 9.67348462e+03 29 -2.08517522e+05 3.64880301e+03 -2.22730103e+05 30 8.67063355e+04 1.36839869e+05 -1.42386097e+05 31 4.48938295e+05 -2.99421149e+05 3.60821169e+05 32 -3.20108702e+05 3.06453009e+05 4.51446328e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Y (Configuration in file "config-T-Y.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1065357.2661063403 Forces: 1 -1.64761838e+04 -1.91865093e+04 -1.55729324e+04 2 -1.69859047e+05 1.18650990e+05 -2.95934901e+04 3 6.72086343e+05 -7.01706900e+05 8.71559420e+04 4 -6.43446139e+05 6.40434388e+05 -2.21101466e+05 5 6.24478154e+04 -1.92996101e+05 -3.40096626e+04 6 5.71399323e+04 4.03572515e+05 -2.39735845e+05 7 5.35344727e+04 -3.68944356e+05 2.61981401e+05 8 9.23674805e+04 -1.09208969e+05 -3.40265002e+04 9 -1.23535221e+05 -7.20113028e+04 -8.41108932e+04 10 5.11753749e+04 1.25421178e+05 -6.08746611e+04 11 -2.57444001e+04 5.32910946e+04 2.65353132e+04 12 -5.48537553e+04 1.49545374e+04 -3.00465247e+04 13 -4.66477024e+04 3.57247965e+04 -1.39074252e+05 14 1.27578294e+04 5.12495394e+04 -6.18426932e+04 15 1.20948865e+05 -1.74845181e+04 1.16507989e+05 16 3.72477119e+04 3.06658678e+04 3.80742932e+04 17 -1.19387337e+05 -7.86246430e+04 7.17482404e+04 18 1.40733171e+06 -1.32754435e+06 -2.28561320e+05 19 -1.31242947e+04 -8.92934861e+04 2.53023426e+04 20 -1.69918450e+05 -4.89353400e+04 1.88014911e+05 21 -2.15955667e+05 -2.81586416e+05 -6.49602740e+03 22 2.99521759e+05 1.41474957e+05 -7.40106632e+04 23 7.25951511e+04 -4.57205590e+04 3.93063510e+04 24 5.33901689e+03 9.59083877e+04 8.04279448e+04 25 -1.39564980e+06 1.42114999e+06 1.68650429e+05 26 5.42111286e+04 4.71090291e+04 5.00170079e+04 27 1.43532732e+03 9.72703217e+03 5.48116791e+04 28 -1.25603270e+04 1.63886089e+04 9.67348462e+03 29 -2.08517522e+05 3.64880301e+03 -2.22730103e+05 30 8.67063355e+04 1.36839869e+05 -1.42386097e+05 31 4.48938295e+05 -2.99421149e+05 3.60821169e+05 32 -3.20108702e+05 3.06453009e+05 4.51446328e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Yb (Configuration in file "config-F-Yb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 59068.59233846901 Forces: 1 1.46629014e+04 -7.36896403e+04 -7.29802436e+04 2 1.07440399e+04 7.70042341e+03 -8.34403317e+03 3 -8.82517076e+03 -5.08356650e+03 -7.39401015e+03 4 -2.83328281e+04 6.63245483e+04 7.81414296e+04 5 -8.88380741e+03 2.84246504e+02 -1.18267908e+04 6 4.19389214e+03 -1.84238330e+03 -4.87868484e+02 7 1.04713521e+04 -3.10698458e+03 8.92394640e+03 8 1.71701555e+04 -8.69101366e+03 -2.00913674e+03 9 -2.15532894e+03 -1.34569843e+03 -1.75133775e+03 10 -4.86986665e+02 2.37989677e+03 -1.60542601e+03 11 -1.20322685e+04 1.78809828e+04 -9.91318879e+03 12 -3.79833046e+03 2.66619816e+03 -3.34386957e+03 13 -3.31612769e+03 6.08813293e+02 -1.95252250e+03 14 1.43843939e+03 2.48534195e+04 -2.80672255e+04 15 1.43061483e+03 -2.33462920e+04 2.84303694e+04 16 8.61663269e+03 1.44302649e+04 -1.69172085e+04 17 -3.40053494e+03 -6.60861381e+03 -5.22309021e+03 18 9.63054182e+02 -8.52558438e+03 7.25981618e+03 19 2.79538849e+03 -2.26110926e+03 6.52589028e+03 20 -6.54863034e+03 4.16033868e+03 6.72531551e+03 21 8.91774096e+03 -3.40360156e+03 7.30636712e+03 22 2.81377017e+03 4.20847373e+03 -7.56149872e+03 23 -7.84522331e+02 -7.12296721e+03 5.43471628e+03 24 -9.79954780e+03 -1.05127054e+04 2.83100671e+03 25 -6.28697789e+03 3.60580914e+02 5.82633377e+02 26 -1.87454134e+03 3.35115392e+03 5.56236959e+03 27 1.50149745e+04 -1.73025226e+04 4.87847860e+03 28 -1.91700790e+04 1.76499792e+04 2.98735414e+03 29 -1.99853686e+03 -1.24926754e+04 3.40207254e+03 30 9.27649205e+03 4.96394638e+03 -4.12042734e+03 31 1.25488484e+04 7.95348317e+03 5.89118007e+03 32 -3.36407769e+03 5.55860867e+03 8.61493202e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Yb (Configuration in file "config-T-Yb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 59068.59233846901 Forces: 1 1.46629014e+04 -7.36896403e+04 -7.29802436e+04 2 1.07440399e+04 7.70042341e+03 -8.34403317e+03 3 -8.82517076e+03 -5.08356650e+03 -7.39401015e+03 4 -2.83328281e+04 6.63245483e+04 7.81414296e+04 5 -8.88380741e+03 2.84246504e+02 -1.18267908e+04 6 4.19389214e+03 -1.84238330e+03 -4.87868484e+02 7 1.04713521e+04 -3.10698458e+03 8.92394640e+03 8 1.71701555e+04 -8.69101366e+03 -2.00913674e+03 9 -2.15532894e+03 -1.34569843e+03 -1.75133775e+03 10 -4.86986665e+02 2.37989677e+03 -1.60542601e+03 11 -1.20322685e+04 1.78809828e+04 -9.91318879e+03 12 -3.79833046e+03 2.66619816e+03 -3.34386957e+03 13 -3.31612769e+03 6.08813293e+02 -1.95252250e+03 14 1.43843939e+03 2.48534195e+04 -2.80672255e+04 15 1.43061483e+03 -2.33462920e+04 2.84303694e+04 16 8.61663269e+03 1.44302649e+04 -1.69172085e+04 17 -3.40053494e+03 -6.60861381e+03 -5.22309021e+03 18 9.63054182e+02 -8.52558438e+03 7.25981618e+03 19 2.79538849e+03 -2.26110926e+03 6.52589028e+03 20 -6.54863034e+03 4.16033868e+03 6.72531551e+03 21 8.91774096e+03 -3.40360156e+03 7.30636712e+03 22 2.81377017e+03 4.20847373e+03 -7.56149872e+03 23 -7.84522331e+02 -7.12296721e+03 5.43471628e+03 24 -9.79954780e+03 -1.05127054e+04 2.83100671e+03 25 -6.28697789e+03 3.60580914e+02 5.82633377e+02 26 -1.87454134e+03 3.35115392e+03 5.56236959e+03 27 1.50149745e+04 -1.73025226e+04 4.87847860e+03 28 -1.91700790e+04 1.76499792e+04 2.98735414e+03 29 -1.99853686e+03 -1.24926754e+04 3.40207254e+03 30 9.27649205e+03 4.96394638e+03 -4.12042734e+03 31 1.25488484e+04 7.95348317e+03 5.89118007e+03 32 -3.36407769e+03 5.55860867e+03 8.61493202e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Zn (Configuration in file "config-F-Zn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 323.27992729402644 Forces: 1 -5.15245605e+01 -1.00694727e+01 -5.29044980e+01 2 2.88712650e+01 -1.11629601e+00 -2.98620866e+01 3 3.72984747e+01 -3.34159182e+01 4.90770741e+01 4 -2.04433489e+02 -2.96936572e+02 1.24967898e+02 5 -8.33110329e+01 -2.04456487e+01 -1.04225170e+02 6 2.21383343e+01 -1.05764673e+02 -1.05235723e+02 7 9.40298682e+01 8.31197753e+00 9.99270820e+01 8 -1.68532597e+01 -9.31976384e+01 -8.04285992e+01 9 -5.09571791e+01 8.16941950e+01 -1.26009400e+02 10 4.99204311e-01 2.52474047e+01 -2.09753845e+01 11 2.15196727e+02 2.23337164e+02 2.13214479e+01 12 -1.89330931e+01 2.62305893e+01 -2.49007307e+01 13 -2.27153689e+02 -1.04371963e+02 -1.07942690e+02 14 1.44243666e+02 1.34730618e+02 -4.73340934e+01 15 1.47232155e+02 4.62252242e+01 1.22168695e+02 16 -4.93203530e+01 9.56054445e+01 6.94088987e+00 17 -1.25113943e+02 -1.02484137e+02 -7.39931523e+00 18 1.14872378e+02 9.30845554e+01 -1.94254762e+01 19 -8.22971799e+00 -2.22823696e+01 2.68428984e+01 20 -5.14427161e+00 1.86258943e+01 2.63812849e+01 21 5.18586287e+00 -1.45339642e+01 -1.62941199e+00 22 1.16014899e+02 -8.60471294e+01 5.54006174e+01 23 1.90351391e+00 1.25318675e-01 2.05437952e+00 24 3.11714882e+01 -2.90053164e+01 1.70622371e+01 25 -8.02660177e+01 -9.41317697e+01 1.81194440e+01 26 6.87591629e+01 8.00740510e+01 -3.09722355e+01 27 -1.46253973e+02 -1.47015037e+02 3.66888485e+01 28 -1.20356281e+01 1.74566850e+01 1.91433420e+01 29 -1.27392140e+02 1.42129766e+02 9.60629524e+01 30 3.43545194e+01 6.50694934e+01 -7.81497968e+01 31 3.46205003e+01 -8.12564428e+01 1.10163980e+02 32 1.10530328e+02 1.84125966e+02 5.07153910e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Zn (Configuration in file "config-T-Zn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 323.27992729402644 Forces: 1 -5.15245605e+01 -1.00694727e+01 -5.29044980e+01 2 2.88712650e+01 -1.11629601e+00 -2.98620866e+01 3 3.72984747e+01 -3.34159182e+01 4.90770741e+01 4 -2.04433489e+02 -2.96936572e+02 1.24967898e+02 5 -8.33110329e+01 -2.04456487e+01 -1.04225170e+02 6 2.21383343e+01 -1.05764673e+02 -1.05235723e+02 7 9.40298682e+01 8.31197753e+00 9.99270820e+01 8 -1.68532597e+01 -9.31976384e+01 -8.04285992e+01 9 -5.09571791e+01 8.16941950e+01 -1.26009400e+02 10 4.99204311e-01 2.52474047e+01 -2.09753845e+01 11 2.15196727e+02 2.23337164e+02 2.13214479e+01 12 -1.89330931e+01 2.62305893e+01 -2.49007307e+01 13 -2.27153689e+02 -1.04371963e+02 -1.07942690e+02 14 1.44243666e+02 1.34730618e+02 -4.73340934e+01 15 1.47232155e+02 4.62252242e+01 1.22168695e+02 16 -4.93203530e+01 9.56054445e+01 6.94088987e+00 17 -1.25113943e+02 -1.02484137e+02 -7.39931523e+00 18 1.14872378e+02 9.30845554e+01 -1.94254762e+01 19 -8.22971799e+00 -2.22823696e+01 2.68428984e+01 20 -5.14427161e+00 1.86258943e+01 2.63812849e+01 21 5.18586287e+00 -1.45339642e+01 -1.62941199e+00 22 1.16014899e+02 -8.60471294e+01 5.54006174e+01 23 1.90351391e+00 1.25318675e-01 2.05437952e+00 24 3.11714882e+01 -2.90053164e+01 1.70622371e+01 25 -8.02660177e+01 -9.41317697e+01 1.81194440e+01 26 6.87591629e+01 8.00740510e+01 -3.09722355e+01 27 -1.46253973e+02 -1.47015037e+02 3.66888485e+01 28 -1.20356281e+01 1.74566850e+01 1.91433420e+01 29 -1.27392140e+02 1.42129766e+02 9.60629524e+01 30 3.43545194e+01 6.50694934e+01 -7.81497968e+01 31 3.46205003e+01 -8.12564428e+01 1.10163980e+02 32 1.10530328e+02 1.84125966e+02 5.07153910e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Zr (Configuration in file "config-F-Zr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 559973.6012957365 Forces: 1 -5.75072303e+05 -3.63263280e+05 -9.90585088e+03 2 5.49225188e+05 3.97162687e+05 -6.53064149e+04 3 -3.81760052e+04 -7.82676476e+04 1.06502907e+05 4 -2.03169832e+05 -1.30967545e+05 -3.67967734e+04 5 2.03147475e+04 -1.94379846e+04 -6.89758541e+04 6 2.55450714e+04 3.28221548e+04 -1.55209800e+04 7 2.24101716e+04 -2.09155004e+04 2.94875518e+04 8 1.33579865e+05 -7.56468252e+04 -1.16815713e+04 9 -1.44321327e+04 1.96479220e+04 -1.29768032e+04 10 -3.60401230e+05 4.07925342e+05 -7.42456293e+04 11 1.34214234e+05 1.63846428e+05 -8.48554656e+04 12 -3.64403970e+04 4.64937496e+04 -2.58348076e+04 13 2.94975795e+05 -4.22728418e+05 -1.02475983e+05 14 4.96591512e+03 3.96134371e+03 -4.68950435e+03 15 1.80238956e+04 -7.28213947e+04 -4.79291723e+04 16 7.80140348e+04 5.84407622e+04 7.75606643e+04 17 -3.65593606e+04 -4.29212209e+04 -6.56805014e+03 18 8.20202061e+04 3.55579626e+04 -8.82666862e+04 19 7.88774654e+04 -1.73348407e+05 7.97749710e+04 20 -1.24481176e+05 1.04151961e+05 7.70790051e+04 21 -2.44517759e+04 -3.21779007e+04 -1.54141773e+04 22 2.60278577e+04 5.50679870e+04 -6.70789405e+04 23 1.23635438e+04 -5.78627349e+04 5.02863772e+04 24 5.16730402e+04 -6.10630060e+04 3.99550330e+04 25 -9.76782526e+04 -2.21973917e+04 4.86715845e+04 26 -1.29717251e+05 1.75692086e+05 4.81410403e+03 27 -1.84749087e+05 1.84759097e+04 2.04513667e+05 28 -3.11166284e+04 5.85544553e+04 5.77172367e+04 29 2.79917678e+05 -1.29502843e+05 -1.44663691e+05 30 1.75126336e+04 7.91414986e+04 5.23060441e+04 31 1.05641895e+04 2.19009650e+04 2.50401157e+04 32 1.62198980e+04 2.42788858e+04 2.94770936e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Zr (Configuration in file "config-T-Zr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 559973.6012957365 Forces: 1 -5.75072303e+05 -3.63263280e+05 -9.90585088e+03 2 5.49225188e+05 3.97162687e+05 -6.53064149e+04 3 -3.81760052e+04 -7.82676476e+04 1.06502907e+05 4 -2.03169832e+05 -1.30967545e+05 -3.67967734e+04 5 2.03147475e+04 -1.94379846e+04 -6.89758541e+04 6 2.55450714e+04 3.28221548e+04 -1.55209800e+04 7 2.24101716e+04 -2.09155004e+04 2.94875518e+04 8 1.33579865e+05 -7.56468252e+04 -1.16815713e+04 9 -1.44321327e+04 1.96479220e+04 -1.29768032e+04 10 -3.60401230e+05 4.07925342e+05 -7.42456293e+04 11 1.34214234e+05 1.63846428e+05 -8.48554656e+04 12 -3.64403970e+04 4.64937496e+04 -2.58348076e+04 13 2.94975795e+05 -4.22728418e+05 -1.02475983e+05 14 4.96591512e+03 3.96134371e+03 -4.68950435e+03 15 1.80238956e+04 -7.28213947e+04 -4.79291723e+04 16 7.80140348e+04 5.84407622e+04 7.75606643e+04 17 -3.65593606e+04 -4.29212209e+04 -6.56805014e+03 18 8.20202061e+04 3.55579626e+04 -8.82666862e+04 19 7.88774654e+04 -1.73348407e+05 7.97749710e+04 20 -1.24481176e+05 1.04151961e+05 7.70790051e+04 21 -2.44517759e+04 -3.21779007e+04 -1.54141773e+04 22 2.60278577e+04 5.50679870e+04 -6.70789405e+04 23 1.23635438e+04 -5.78627349e+04 5.02863772e+04 24 5.16730402e+04 -6.10630060e+04 3.99550330e+04 25 -9.76782526e+04 -2.21973917e+04 4.86715845e+04 26 -1.29717251e+05 1.75692086e+05 4.81410403e+03 27 -1.84749087e+05 1.84759097e+04 2.04513667e+05 28 -3.11166284e+04 5.85544553e+04 5.77172367e+04 29 2.79917678e+05 -1.29502843e+05 -1.44663691e+05 30 1.75126336e+04 7.91414986e+04 5.23060441e+04 31 1.05641895e+04 2.19009650e+04 2.50401157e+04 32 1.62198980e+04 2.42788858e+04 2.94770936e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = user01 (Configuration in file "config-F-user01.xyz") ----------------------------------------------------------------------------------------------------- Energy = -7.15210905850113 Forces: 1 3.64846223e-01 3.66879956e-01 2.99141717e-01 2 -1.06398195e-01 -2.41892169e-01 3.63045219e-01 3 -6.05369555e-01 6.09809322e-01 6.51214517e-01 4 4.42441404e-01 2.31491663e-01 4.04287746e-01 5 -6.98886734e-03 5.07796694e-01 5.54443543e-01 6 -2.93531535e-01 -1.89800562e-01 4.06209139e-01 7 -5.18892159e-01 7.14539456e-01 -1.56383695e-01 8 1.82094552e-01 -5.48766130e-01 -3.08611134e-01 9 3.81133274e-01 -1.66284401e-01 3.75763544e-01 10 2.61487497e-01 -4.73628608e-01 5.23956104e-01 11 1.64926923e-01 6.91959139e-01 2.33456579e-01 12 2.02608126e-01 -2.13466857e-01 -1.51327386e-02 13 -2.94521374e-01 1.80554810e-01 2.87215055e-01 14 -1.19887377e-01 -8.11618232e-02 1.11441684e-01 15 -2.53389468e-01 -1.46066160e-01 2.97680121e-01 16 -5.14511623e-01 -4.21701208e-01 2.52349207e-01 17 1.07545583e+00 8.10741843e-01 -4.81896930e-01 18 -5.92777583e-01 -3.98000287e-01 2.71695347e-02 19 1.84451853e-01 2.53480893e-01 -3.39434849e-01 20 4.84188153e-01 -5.54213120e-02 -6.59677964e-01 21 1.90263723e-01 3.32571548e-01 3.83754835e-01 22 -3.25486552e-01 2.07280659e-01 -1.37834991e-01 23 -4.64018074e-01 1.26330585e-01 -3.78745664e-01 24 -2.92433780e-01 2.89802577e-01 -3.90601681e-01 25 3.53224596e-01 -4.57289282e-01 -3.95872075e-01 26 2.51089705e-01 -8.02839274e-01 -7.98719191e-01 27 3.32480483e-01 -3.09262581e-01 -3.34736909e-01 28 1.71205364e-01 -2.08831305e-01 -1.43384510e-01 29 1.11547660e+00 1.05190594e-01 9.63129217e-01 30 -6.33747094e-01 -7.58461101e-01 1.41825661e-01 31 -1.23686875e+00 3.68085663e-01 -1.35385256e+00 32 1.01447681e-01 -3.23642341e-01 -3.81198537e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = user01 (Configuration in file "config-T-user01.xyz") ----------------------------------------------------------------------------------------------------- Energy = -7.15210905850113 Forces: 1 3.64846223e-01 3.66879956e-01 2.99141717e-01 2 -1.06398195e-01 -2.41892169e-01 3.63045219e-01 3 -6.05369555e-01 6.09809322e-01 6.51214517e-01 4 4.42441404e-01 2.31491663e-01 4.04287746e-01 5 -6.98886734e-03 5.07796694e-01 5.54443543e-01 6 -2.93531535e-01 -1.89800562e-01 4.06209139e-01 7 -5.18892159e-01 7.14539456e-01 -1.56383695e-01 8 1.82094552e-01 -5.48766130e-01 -3.08611134e-01 9 3.81133274e-01 -1.66284401e-01 3.75763544e-01 10 2.61487497e-01 -4.73628608e-01 5.23956104e-01 11 1.64926923e-01 6.91959139e-01 2.33456579e-01 12 2.02608126e-01 -2.13466857e-01 -1.51327386e-02 13 -2.94521374e-01 1.80554810e-01 2.87215055e-01 14 -1.19887377e-01 -8.11618232e-02 1.11441684e-01 15 -2.53389468e-01 -1.46066160e-01 2.97680121e-01 16 -5.14511623e-01 -4.21701208e-01 2.52349207e-01 17 1.07545583e+00 8.10741843e-01 -4.81896930e-01 18 -5.92777583e-01 -3.98000287e-01 2.71695347e-02 19 1.84451853e-01 2.53480893e-01 -3.39434849e-01 20 4.84188153e-01 -5.54213120e-02 -6.59677964e-01 21 1.90263723e-01 3.32571548e-01 3.83754835e-01 22 -3.25486552e-01 2.07280659e-01 -1.37834991e-01 23 -4.64018074e-01 1.26330585e-01 -3.78745664e-01 24 -2.92433780e-01 2.89802577e-01 -3.90601681e-01 25 3.53224596e-01 -4.57289282e-01 -3.95872075e-01 26 2.51089705e-01 -8.02839274e-01 -7.98719191e-01 27 3.32480483e-01 -3.09262581e-01 -3.34736909e-01 28 1.71205364e-01 -2.08831305e-01 -1.43384510e-01 29 1.11547660e+00 1.05190594e-01 9.63129217e-01 30 -6.33747094e-01 -7.58461101e-01 1.41825661e-01 31 -1.23686875e+00 3.68085663e-01 -1.35385256e+00 32 1.01447681e-01 -3.23642341e-01 -3.81198537e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = user02 (Configuration in file "config-F-user02.xyz") ----------------------------------------------------------------------------------------------------- Energy = -7.14181087971792 Forces: 1 2.43375633e-01 2.08218088e-01 1.45005978e-01 2 -1.44459188e-01 -9.42781794e-02 2.96313818e-01 3 3.07166171e-01 3.46758687e-01 -1.22916385e-01 4 2.62691332e-01 -3.61079141e-01 2.22938634e-01 5 6.20343519e-01 3.88744565e-01 9.97251364e-01 6 -3.78633769e-01 -3.76291393e-01 4.66111609e-01 7 -1.02229398e+00 5.30906173e-01 -6.19827591e-01 8 9.46811777e-02 -1.38644612e-01 1.02169003e+00 9 1.71649589e-01 6.18609959e-03 1.91138312e-01 10 -3.73153096e-02 -2.06756854e-01 2.23329927e-01 11 2.66821135e-01 1.41078645e-01 4.83089530e-01 12 3.56915491e-01 -2.26954882e-01 5.57036686e-02 13 2.16238087e-01 1.94363115e-01 4.27010998e-01 14 -5.21417115e-01 -3.79810443e-01 4.68829780e-01 15 -1.14140356e+00 3.38550113e-01 4.78634564e-01 16 2.29251156e-01 -7.31091140e-01 1.05943788e-01 17 1.78309618e-01 5.02141769e-01 -1.42133244e-01 18 7.04990614e-01 8.22703935e-02 -4.66145019e-01 19 2.53114153e-01 3.95149292e-01 -2.14909352e-01 20 1.41448498e-01 -1.01018476e-01 -2.65428431e-01 21 3.64839910e-01 9.63287918e-01 -1.89879585e-01 22 -1.19694801e+00 -3.68800021e-01 -4.16254334e-01 23 -2.29335408e-01 1.94140640e-01 -2.38522352e-01 24 -1.72848287e-01 -2.38305574e-01 -5.93391385e-01 25 2.89003119e-01 4.40623217e-01 3.76872407e-01 26 1.39628724e-01 -5.60710228e-01 -3.58479420e-01 27 2.77644953e-02 1.15032076e-01 -2.64677825e-01 28 1.35744479e-01 -5.34906407e-01 -5.54801800e-01 29 5.35979724e-01 1.87124407e-01 -6.34964457e-01 30 -7.78202505e-01 -9.13352387e-01 4.59722074e-01 31 -6.18298628e-01 6.17314389e-01 -4.88032319e-01 32 7.01199135e-01 -4.19889851e-01 -8.49222975e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = user02 (Configuration in file "config-T-user02.xyz") ----------------------------------------------------------------------------------------------------- Energy = -7.14181087971792 Forces: 1 2.43375633e-01 2.08218088e-01 1.45005978e-01 2 -1.44459188e-01 -9.42781794e-02 2.96313818e-01 3 3.07166171e-01 3.46758687e-01 -1.22916385e-01 4 2.62691332e-01 -3.61079141e-01 2.22938634e-01 5 6.20343519e-01 3.88744565e-01 9.97251364e-01 6 -3.78633769e-01 -3.76291393e-01 4.66111609e-01 7 -1.02229398e+00 5.30906173e-01 -6.19827591e-01 8 9.46811777e-02 -1.38644612e-01 1.02169003e+00 9 1.71649589e-01 6.18609959e-03 1.91138312e-01 10 -3.73153096e-02 -2.06756854e-01 2.23329927e-01 11 2.66821135e-01 1.41078645e-01 4.83089530e-01 12 3.56915491e-01 -2.26954882e-01 5.57036686e-02 13 2.16238087e-01 1.94363115e-01 4.27010998e-01 14 -5.21417115e-01 -3.79810443e-01 4.68829780e-01 15 -1.14140356e+00 3.38550113e-01 4.78634564e-01 16 2.29251156e-01 -7.31091140e-01 1.05943788e-01 17 1.78309618e-01 5.02141769e-01 -1.42133244e-01 18 7.04990614e-01 8.22703935e-02 -4.66145019e-01 19 2.53114153e-01 3.95149292e-01 -2.14909352e-01 20 1.41448498e-01 -1.01018476e-01 -2.65428431e-01 21 3.64839910e-01 9.63287918e-01 -1.89879585e-01 22 -1.19694801e+00 -3.68800021e-01 -4.16254334e-01 23 -2.29335408e-01 1.94140640e-01 -2.38522352e-01 24 -1.72848287e-01 -2.38305574e-01 -5.93391385e-01 25 2.89003119e-01 4.40623217e-01 3.76872407e-01 26 1.39628724e-01 -5.60710228e-01 -3.58479420e-01 27 2.77644953e-02 1.15032076e-01 -2.64677825e-01 28 1.35744479e-01 -5.34906407e-01 -5.54801800e-01 29 5.35979724e-01 1.87124407e-01 -6.34964457e-01 30 -7.78202505e-01 -9.13352387e-01 4.59722074e-01 31 -6.18298628e-01 6.17314389e-01 -4.88032319e-01 32 7.01199135e-01 -4.19889851e-01 -8.49222975e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = user03 (Configuration in file "config-F-user03.xyz") ----------------------------------------------------------------------------------------------------- Energy = -6.918868286389982 Forces: 1 8.94370548e-02 8.20052851e-02 7.53211477e-02 2 1.40020677e-01 -7.01747260e-02 3.61376804e-01 3 5.08053676e-01 1.63856283e-01 6.08430006e-01 4 3.07151526e-01 2.70486357e-01 3.65875302e-02 5 -1.50809667e-01 2.97438658e-01 2.28063801e-01 6 -1.50766483e-01 -5.93628839e-02 1.83609511e-01 7 -2.54967456e-01 3.29744822e-01 7.80905067e-03 8 2.75239976e-01 4.00628886e-01 4.38627473e-01 9 2.11700162e-01 -1.25242510e-01 3.61821470e-01 10 6.38803774e-01 -7.51542502e-01 6.12059202e-01 11 5.65353192e-01 2.45535290e-01 -2.65057754e-01 12 2.09086391e-01 -1.92555884e-01 5.99068249e-03 13 -3.69000197e-01 1.08048030e+00 1.32346359e+00 14 -2.44024916e-01 -1.23793198e-01 1.81284311e-01 15 -8.50133410e-01 -1.79488423e-01 3.46127819e-01 16 -7.18238345e-01 -1.17326927e+00 -9.84842057e-01 17 2.31512390e-01 1.88569519e-01 -8.10895107e-02 18 -1.05071670e-01 2.59760580e-01 7.05725281e-01 19 6.52029589e-02 3.68037091e-01 -3.64804127e-01 20 5.57289467e-01 5.41709492e-01 -9.18005101e-01 21 -6.15436603e-01 4.94993898e-01 -5.57700567e-01 22 -5.92243722e-01 3.79082050e-01 -1.01139460e-01 23 -6.52745630e-02 9.74148800e-02 -8.75078208e-02 24 -4.93770067e-01 4.72215783e-01 -6.14867579e-01 25 6.35271703e-01 -5.95569741e-01 3.14054128e-01 26 1.12917081e-01 -4.19898677e-01 -4.53286443e-02 27 2.93922071e-01 -6.78756683e-01 -6.12755206e-01 28 1.47312374e-01 -1.73135635e-01 -1.59272334e-01 29 4.47936145e-01 -1.73502818e-01 -1.93374780e-01 30 -3.70033506e-01 -7.64123045e-01 2.00742786e-01 31 -4.82250804e-01 1.45789765e-01 -6.96361768e-01 32 2.58107901e-02 -3.37332944e-01 -3.08987879e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = user03 (Configuration in file "config-T-user03.xyz") ----------------------------------------------------------------------------------------------------- Energy = -6.918868286389982 Forces: 1 8.94370548e-02 8.20052851e-02 7.53211477e-02 2 1.40020677e-01 -7.01747260e-02 3.61376804e-01 3 5.08053676e-01 1.63856283e-01 6.08430006e-01 4 3.07151526e-01 2.70486357e-01 3.65875302e-02 5 -1.50809667e-01 2.97438658e-01 2.28063801e-01 6 -1.50766483e-01 -5.93628839e-02 1.83609511e-01 7 -2.54967456e-01 3.29744822e-01 7.80905067e-03 8 2.75239976e-01 4.00628886e-01 4.38627473e-01 9 2.11700162e-01 -1.25242510e-01 3.61821470e-01 10 6.38803774e-01 -7.51542502e-01 6.12059202e-01 11 5.65353192e-01 2.45535290e-01 -2.65057754e-01 12 2.09086391e-01 -1.92555884e-01 5.99068249e-03 13 -3.69000197e-01 1.08048030e+00 1.32346359e+00 14 -2.44024916e-01 -1.23793198e-01 1.81284311e-01 15 -8.50133410e-01 -1.79488423e-01 3.46127819e-01 16 -7.18238345e-01 -1.17326927e+00 -9.84842057e-01 17 2.31512390e-01 1.88569519e-01 -8.10895107e-02 18 -1.05071670e-01 2.59760580e-01 7.05725281e-01 19 6.52029589e-02 3.68037091e-01 -3.64804127e-01 20 5.57289467e-01 5.41709492e-01 -9.18005101e-01 21 -6.15436603e-01 4.94993898e-01 -5.57700567e-01 22 -5.92243722e-01 3.79082050e-01 -1.01139460e-01 23 -6.52745630e-02 9.74148800e-02 -8.75078208e-02 24 -4.93770067e-01 4.72215783e-01 -6.14867579e-01 25 6.35271703e-01 -5.95569741e-01 3.14054128e-01 26 1.12917081e-01 -4.19898677e-01 -4.53286443e-02 27 2.93922071e-01 -6.78756683e-01 -6.12755206e-01 28 1.47312374e-01 -1.73135635e-01 -1.59272334e-01 29 4.47936145e-01 -1.73502818e-01 -1.93374780e-01 30 -3.70033506e-01 -7.64123045e-01 2.00742786e-01 31 -4.82250804e-01 1.45789765e-01 -6.96361768e-01 32 2.58107901e-02 -3.37332944e-01 -3.08987879e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = user04 (Configuration in file "config-F-user04.xyz") ----------------------------------------------------------------------------------------------------- Energy = -5.533859860046043 Forces: 1 2.63874142e-01 1.87582497e-01 2.74779135e-01 2 1.13639900e-01 -1.10949667e-01 4.39962645e-01 3 -1.22143596e-01 4.04669370e-01 -3.18094526e-01 4 2.69701556e-01 -9.89183610e-04 -7.90218478e-02 5 -4.04024657e-02 1.90674256e-01 1.85255087e-01 6 -5.13279985e-01 1.84109247e-01 3.98489256e-01 7 -5.77950490e-01 3.03025386e-01 3.21899765e-01 8 2.11245168e-01 1.05825904e-01 3.91366874e-02 9 1.48114022e-01 -7.21906124e-02 2.08794540e-01 10 4.78239831e-01 -5.33694883e-01 6.81389722e-01 11 -2.58031073e-02 4.37086293e-01 -2.37526035e-02 12 4.95680136e-01 -6.32331486e-01 3.05268420e-01 13 1.09642241e-01 -1.68737776e-01 3.53606319e-01 14 -1.26918917e-01 -8.82538924e-02 9.08641137e-02 15 -5.66752647e-01 -3.81460610e-01 3.67136223e-01 16 -5.73692422e-01 -2.66314395e-01 -2.40685567e-01 17 3.71157052e-01 1.92567235e-01 2.10498964e-01 18 2.88558818e-01 1.06455197e-01 -1.22882770e-01 19 -1.89701337e-02 2.83440030e-01 -2.92081473e-01 20 3.25873496e-01 2.00492801e-01 -1.72207062e-01 21 2.92679767e-01 3.72451848e-01 -2.85365244e-01 22 -3.38171457e-01 2.78977137e-01 -3.11188747e-01 23 -3.00565618e-01 2.79404623e-01 -1.62097023e-01 24 -3.58579119e-02 -3.04473715e-01 -2.65003994e-01 25 3.10039435e-01 3.61773358e-01 -1.82474674e-01 26 -1.55983567e-01 -3.02100082e-01 -2.63693864e-01 27 -2.21118809e-01 -1.66951037e-01 -1.96017105e-01 28 1.54872914e-01 -2.01811643e-01 -2.02481251e-01 29 4.25692147e-01 9.96142375e-02 -1.10684332e-01 30 -5.60542136e-01 -5.88701953e-01 2.51755384e-01 31 -2.72931748e-01 1.02632433e-01 -4.80971503e-01 32 1.92074387e-01 -2.71820919e-01 -4.20132675e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = user04 (Configuration in file "config-T-user04.xyz") ----------------------------------------------------------------------------------------------------- Energy = -5.533859860046043 Forces: 1 2.63874142e-01 1.87582497e-01 2.74779135e-01 2 1.13639900e-01 -1.10949667e-01 4.39962645e-01 3 -1.22143596e-01 4.04669370e-01 -3.18094526e-01 4 2.69701556e-01 -9.89183610e-04 -7.90218478e-02 5 -4.04024657e-02 1.90674256e-01 1.85255087e-01 6 -5.13279985e-01 1.84109247e-01 3.98489256e-01 7 -5.77950490e-01 3.03025386e-01 3.21899765e-01 8 2.11245168e-01 1.05825904e-01 3.91366874e-02 9 1.48114022e-01 -7.21906124e-02 2.08794540e-01 10 4.78239831e-01 -5.33694883e-01 6.81389722e-01 11 -2.58031073e-02 4.37086293e-01 -2.37526035e-02 12 4.95680136e-01 -6.32331486e-01 3.05268420e-01 13 1.09642241e-01 -1.68737776e-01 3.53606319e-01 14 -1.26918917e-01 -8.82538924e-02 9.08641137e-02 15 -5.66752647e-01 -3.81460610e-01 3.67136223e-01 16 -5.73692422e-01 -2.66314395e-01 -2.40685567e-01 17 3.71157052e-01 1.92567235e-01 2.10498964e-01 18 2.88558818e-01 1.06455197e-01 -1.22882770e-01 19 -1.89701337e-02 2.83440030e-01 -2.92081473e-01 20 3.25873496e-01 2.00492801e-01 -1.72207062e-01 21 2.92679767e-01 3.72451848e-01 -2.85365244e-01 22 -3.38171457e-01 2.78977137e-01 -3.11188747e-01 23 -3.00565618e-01 2.79404623e-01 -1.62097023e-01 24 -3.58579119e-02 -3.04473715e-01 -2.65003994e-01 25 3.10039435e-01 3.61773358e-01 -1.82474674e-01 26 -1.55983567e-01 -3.02100082e-01 -2.63693864e-01 27 -2.21118809e-01 -1.66951037e-01 -1.96017105e-01 28 1.54872914e-01 -2.01811643e-01 -2.02481251e-01 29 4.25692147e-01 9.96142375e-02 -1.10684332e-01 30 -5.60542136e-01 -5.88701953e-01 2.51755384e-01 31 -2.72931748e-01 1.02632433e-01 -4.80971503e-01 32 1.92074387e-01 -2.71820919e-01 -4.20132675e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = user05 (Configuration in file "config-F-user05.xyz") ----------------------------------------------------------------------------------------------------- Energy = -6.009494752800466 Forces: 1 4.46084742e-01 5.11470234e-01 2.33103753e-01 2 -4.84596237e-01 1.13644784e-01 6.79186358e-01 3 -1.64075516e-01 4.55977978e-01 2.37230358e-01 4 9.98413319e-01 3.40668355e-01 -3.07226501e-01 5 -1.34010395e-01 2.48474203e-01 2.41266676e-01 6 -2.64554997e-01 -8.41531301e-02 3.81876749e-01 7 -1.52388935e-01 3.45627774e-01 -8.24438187e-02 8 3.72720639e-01 4.11392926e-01 -1.34833339e-02 9 4.54983281e-01 -2.90162427e-01 4.77835577e-01 10 -1.02334003e-01 -2.77998042e-01 2.14845952e-01 11 -4.69898144e-01 -6.03699855e-01 -2.67403470e-01 12 3.64828694e-01 -1.39649770e-01 2.08407389e-01 13 -1.70860703e-01 -1.35342584e-01 4.50514492e-01 14 -8.26310348e-02 -7.49421070e-02 6.88244626e-02 15 -5.82067130e-01 -6.57428568e-01 1.76330701e-01 16 -6.33239570e-02 -3.40248418e-01 2.38772916e-01 17 3.98520804e-01 2.99374805e-01 -1.33088890e-01 18 -1.69500128e-01 -8.98143415e-02 -2.57050323e-01 19 3.02437006e-01 1.30914925e-01 -5.05325600e-01 20 2.21164747e-01 1.83300435e-01 -4.61854414e-01 21 -3.17043032e-01 3.11738425e-01 3.10046631e-01 22 -3.55610637e-01 3.36714113e-01 1.03205801e-01 23 -2.68094466e-01 4.30419809e-01 -3.41170758e-01 24 5.92312873e-01 2.24280001e-01 -3.61086756e-01 25 3.56340126e-01 -3.65559913e-01 8.94108558e-03 26 -2.52875309e-01 -3.11016340e-01 -7.72318903e-02 27 2.50572979e-01 9.40839767e-02 -4.49138784e-01 28 3.35420008e-01 -1.23000761e-01 -2.78570487e-01 29 -8.56346516e-02 1.88365199e-01 1.87421018e-01 30 -2.85398609e-01 -2.13223355e-01 1.97933230e-02 31 -6.34249131e-01 -5.27276015e-01 -2.95859061e-01 32 -5.46522022e-02 -3.92932316e-01 -4.06669156e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = user05 (Configuration in file "config-T-user05.xyz") ----------------------------------------------------------------------------------------------------- Energy = -6.009494752800466 Forces: 1 4.46084742e-01 5.11470234e-01 2.33103753e-01 2 -4.84596237e-01 1.13644784e-01 6.79186358e-01 3 -1.64075516e-01 4.55977978e-01 2.37230358e-01 4 9.98413319e-01 3.40668355e-01 -3.07226501e-01 5 -1.34010395e-01 2.48474203e-01 2.41266676e-01 6 -2.64554997e-01 -8.41531301e-02 3.81876749e-01 7 -1.52388935e-01 3.45627774e-01 -8.24438187e-02 8 3.72720639e-01 4.11392926e-01 -1.34833339e-02 9 4.54983281e-01 -2.90162427e-01 4.77835577e-01 10 -1.02334003e-01 -2.77998042e-01 2.14845952e-01 11 -4.69898144e-01 -6.03699855e-01 -2.67403470e-01 12 3.64828694e-01 -1.39649770e-01 2.08407389e-01 13 -1.70860703e-01 -1.35342584e-01 4.50514492e-01 14 -8.26310348e-02 -7.49421070e-02 6.88244626e-02 15 -5.82067130e-01 -6.57428568e-01 1.76330701e-01 16 -6.33239570e-02 -3.40248418e-01 2.38772916e-01 17 3.98520804e-01 2.99374805e-01 -1.33088890e-01 18 -1.69500128e-01 -8.98143415e-02 -2.57050323e-01 19 3.02437006e-01 1.30914925e-01 -5.05325600e-01 20 2.21164747e-01 1.83300435e-01 -4.61854414e-01 21 -3.17043032e-01 3.11738425e-01 3.10046631e-01 22 -3.55610637e-01 3.36714113e-01 1.03205801e-01 23 -2.68094466e-01 4.30419809e-01 -3.41170758e-01 24 5.92312873e-01 2.24280001e-01 -3.61086756e-01 25 3.56340126e-01 -3.65559913e-01 8.94108558e-03 26 -2.52875309e-01 -3.11016340e-01 -7.72318903e-02 27 2.50572979e-01 9.40839767e-02 -4.49138784e-01 28 3.35420008e-01 -1.23000761e-01 -2.78570487e-01 29 -8.56346516e-02 1.88365199e-01 1.87421018e-01 30 -2.85398609e-01 -2.13223355e-01 1.97933230e-02 31 -6.34249131e-01 -5.27276015e-01 -2.95859061e-01 32 -5.46522022e-02 -3.92932316e-01 -4.06669156e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = user06 (Configuration in file "config-F-user06.xyz") ----------------------------------------------------------------------------------------------------- Energy = -7.028374435658612 Forces: 1 1.74444912e-01 2.24822156e-01 2.79585862e-01 2 2.96093688e-02 -1.38713699e-01 4.97734508e-01 3 -8.03898552e-02 9.93131066e-01 2.21120161e-01 4 6.30568511e-01 -4.69993958e-01 4.44290337e-02 5 5.20466385e-02 3.02306550e-01 2.36617907e-01 6 -2.02859616e-01 -1.55484765e-01 2.33736909e-01 7 -3.11595593e-01 4.19697692e-01 1.49754445e-01 8 -5.92409392e-01 -6.34202783e-01 8.09104129e-01 9 5.28355072e-01 1.19474325e+00 9.52494033e-01 10 -2.17253053e-01 -4.44439756e-01 5.08206603e-01 11 2.53258569e-01 3.42437457e-01 4.85391289e-01 12 3.07439397e-01 -1.44900546e+00 -7.44391428e-01 13 -1.48102401e-01 1.94949768e-01 2.58812285e-01 14 -1.75117083e-01 -1.59502694e-01 1.35116086e-01 15 -2.00517211e-01 1.68397067e-01 1.32647651e-01 16 -1.52876816e-01 -5.20931016e-01 8.80471226e-02 17 3.54131125e-01 2.70706204e-01 -1.76542961e-01 18 1.05583675e+00 -8.62722196e-01 -3.73626103e-01 19 -4.39723342e-02 4.99206297e-01 -3.41500025e-01 20 4.76701013e-01 -2.51496166e-01 -2.64471438e-01 21 -7.58817944e-01 1.56649697e+00 -2.91230513e-01 22 -5.03178318e-01 -2.29273110e-01 -1.97890677e-01 23 -1.74017830e-01 2.16496677e-01 -1.71232412e-01 24 -9.88826521e-02 -2.30033851e-01 -6.27486618e-01 25 3.52121309e-01 1.34998643e-01 -3.57297668e-01 26 1.00934284e+00 -1.53222186e+00 1.60751153e-01 27 1.68470914e-01 3.71233507e-01 -7.99018223e-01 28 2.08716152e-01 -1.41950583e-01 -9.22394991e-02 29 -1.27465233e+00 9.78039387e-01 -5.98812418e-02 30 -2.06820356e-01 -3.07496074e-01 -1.06261942e-01 31 -2.04855428e-01 4.23538077e-02 -1.66260584e-01 32 -2.54724356e-01 -3.92548521e-01 -4.24217845e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = user06 (Configuration in file "config-T-user06.xyz") ----------------------------------------------------------------------------------------------------- Energy = -7.028374435658612 Forces: 1 1.74444912e-01 2.24822156e-01 2.79585862e-01 2 2.96093688e-02 -1.38713699e-01 4.97734508e-01 3 -8.03898552e-02 9.93131066e-01 2.21120161e-01 4 6.30568511e-01 -4.69993958e-01 4.44290337e-02 5 5.20466385e-02 3.02306550e-01 2.36617907e-01 6 -2.02859616e-01 -1.55484765e-01 2.33736909e-01 7 -3.11595593e-01 4.19697692e-01 1.49754445e-01 8 -5.92409392e-01 -6.34202783e-01 8.09104129e-01 9 5.28355072e-01 1.19474325e+00 9.52494033e-01 10 -2.17253053e-01 -4.44439756e-01 5.08206603e-01 11 2.53258569e-01 3.42437457e-01 4.85391289e-01 12 3.07439397e-01 -1.44900546e+00 -7.44391428e-01 13 -1.48102401e-01 1.94949768e-01 2.58812285e-01 14 -1.75117083e-01 -1.59502694e-01 1.35116086e-01 15 -2.00517211e-01 1.68397067e-01 1.32647651e-01 16 -1.52876816e-01 -5.20931016e-01 8.80471226e-02 17 3.54131125e-01 2.70706204e-01 -1.76542961e-01 18 1.05583675e+00 -8.62722196e-01 -3.73626103e-01 19 -4.39723342e-02 4.99206297e-01 -3.41500025e-01 20 4.76701013e-01 -2.51496166e-01 -2.64471438e-01 21 -7.58817944e-01 1.56649697e+00 -2.91230513e-01 22 -5.03178318e-01 -2.29273110e-01 -1.97890677e-01 23 -1.74017830e-01 2.16496677e-01 -1.71232412e-01 24 -9.88826521e-02 -2.30033851e-01 -6.27486618e-01 25 3.52121309e-01 1.34998643e-01 -3.57297668e-01 26 1.00934284e+00 -1.53222186e+00 1.60751153e-01 27 1.68470914e-01 3.71233507e-01 -7.99018223e-01 28 2.08716152e-01 -1.41950583e-01 -9.22394991e-02 29 -1.27465233e+00 9.78039387e-01 -5.98812418e-02 30 -2.06820356e-01 -3.07496074e-01 -1.06261942e-01 31 -2.04855428e-01 4.23538077e-02 -1.66260584e-01 32 -2.54724356e-01 -3.92548521e-01 -4.24217845e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = user07 (Configuration in file "config-F-user07.xyz") ----------------------------------------------------------------------------------------------------- Energy = -5.85385860855985 Forces: 1 8.57956195e-02 1.24475533e-01 1.53771477e-01 2 5.95234070e-01 1.43976730e-01 5.12335115e-01 3 2.93037710e-01 5.38739021e-01 3.24384540e-01 4 2.67405372e-01 -6.99200828e-01 9.72921104e-01 5 -3.74141518e-02 3.50236762e-01 2.95421055e-01 6 -3.88967750e-01 2.44994350e-01 2.63110906e-01 7 -2.19855935e-01 2.18455630e-01 7.49479265e-02 8 -2.62221831e-01 1.58593098e-01 -4.13506141e-01 9 2.24122967e-01 1.55117885e-01 1.81082739e-01 10 -1.40997503e-01 -2.20435189e-01 2.55892871e-01 11 1.96292176e-01 2.05703046e-01 1.57636476e-01 12 2.54926098e-01 -2.34377354e-01 -1.09034767e-01 13 -2.17739021e-01 -6.98455092e-01 4.47271294e-01 14 -8.11031449e-02 -1.67968396e-01 1.45915148e-01 15 -3.05609310e-01 -1.05043383e-01 1.08029740e-02 16 -3.03284968e-01 -4.52830254e-01 1.69582974e-01 17 4.54289274e-01 1.01194148e+00 -7.67206439e-01 18 -2.30745187e-01 -1.30523665e-01 -1.31570213e-01 19 -4.08663592e-01 6.32185032e-01 -2.46672127e-01 20 7.05510342e-01 -3.81478133e-01 -2.78763489e-01 21 -2.39923222e-01 3.92514648e-01 -1.58608738e-01 22 -4.80154203e-01 2.65759116e-01 -1.72576129e-03 23 -5.93726371e-01 5.74242903e-01 -1.57115926e-01 24 3.42271856e-01 -4.31382407e-01 -3.93410429e-01 25 4.46531677e-01 -2.22077779e-01 -1.60886719e-01 26 2.93837875e-01 -4.23092779e-01 -1.23878206e-01 27 1.22219885e-01 8.88846191e-02 -3.31527004e-01 28 1.41267027e-01 -9.69487985e-02 -1.07787800e-01 29 2.82944952e-01 -1.75911645e-01 1.59119257e-01 30 -2.10463784e-01 -1.80371166e-01 -1.59168695e-02 31 -3.78193312e-01 -1.04611817e-01 -4.01700733e-01 32 -2.06623614e-01 -3.81111172e-01 -3.24884496e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = user07 (Configuration in file "config-T-user07.xyz") ----------------------------------------------------------------------------------------------------- Energy = -5.85385860855985 Forces: 1 8.57956195e-02 1.24475533e-01 1.53771477e-01 2 5.95234070e-01 1.43976730e-01 5.12335115e-01 3 2.93037710e-01 5.38739021e-01 3.24384540e-01 4 2.67405372e-01 -6.99200828e-01 9.72921104e-01 5 -3.74141518e-02 3.50236762e-01 2.95421055e-01 6 -3.88967750e-01 2.44994350e-01 2.63110906e-01 7 -2.19855935e-01 2.18455630e-01 7.49479265e-02 8 -2.62221831e-01 1.58593098e-01 -4.13506141e-01 9 2.24122967e-01 1.55117885e-01 1.81082739e-01 10 -1.40997503e-01 -2.20435189e-01 2.55892871e-01 11 1.96292176e-01 2.05703046e-01 1.57636476e-01 12 2.54926098e-01 -2.34377354e-01 -1.09034767e-01 13 -2.17739021e-01 -6.98455092e-01 4.47271294e-01 14 -8.11031449e-02 -1.67968396e-01 1.45915148e-01 15 -3.05609310e-01 -1.05043383e-01 1.08029740e-02 16 -3.03284968e-01 -4.52830254e-01 1.69582974e-01 17 4.54289274e-01 1.01194148e+00 -7.67206439e-01 18 -2.30745187e-01 -1.30523665e-01 -1.31570213e-01 19 -4.08663592e-01 6.32185032e-01 -2.46672127e-01 20 7.05510342e-01 -3.81478133e-01 -2.78763489e-01 21 -2.39923222e-01 3.92514648e-01 -1.58608738e-01 22 -4.80154203e-01 2.65759116e-01 -1.72576129e-03 23 -5.93726371e-01 5.74242903e-01 -1.57115926e-01 24 3.42271856e-01 -4.31382407e-01 -3.93410429e-01 25 4.46531677e-01 -2.22077779e-01 -1.60886719e-01 26 2.93837875e-01 -4.23092779e-01 -1.23878206e-01 27 1.22219885e-01 8.88846191e-02 -3.31527004e-01 28 1.41267027e-01 -9.69487985e-02 -1.07787800e-01 29 2.82944952e-01 -1.75911645e-01 1.59119257e-01 30 -2.10463784e-01 -1.80371166e-01 -1.59168695e-02 31 -3.78193312e-01 -1.04611817e-01 -4.01700733e-01 32 -2.06623614e-01 -3.81111172e-01 -3.24884496e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = user08 (Configuration in file "config-F-user08.xyz") ----------------------------------------------------------------------------------------------------- Energy = -6.3113135710542885 Forces: 1 1.80173048e-01 8.88582071e-02 1.11962918e-01 2 3.94489450e-02 -2.00532413e-01 4.49277850e-01 3 1.27408085e-01 4.04552164e-01 -2.20287529e-01 4 7.09898964e-01 5.17072477e-01 -1.83935214e-02 5 2.03253550e-01 4.60974306e-01 3.42546934e-01 6 -3.71426296e-01 -1.50592006e-02 2.41329581e-01 7 -4.79373266e-01 1.93265186e-01 -1.88341104e-01 8 2.11394175e-01 -2.99701598e-01 3.97506900e-01 9 3.62225489e-01 -1.26583120e-02 4.46287817e-01 10 -1.99324520e-01 -2.06747675e-01 3.40833255e-01 11 -5.90113942e-01 -3.91820030e-01 1.00830772e-01 12 4.60496889e-01 -1.83001459e-01 1.14617793e-03 13 2.00328413e-01 -1.71549168e-01 2.54665293e-01 14 -2.71362378e-01 -2.90212286e-01 3.17823568e-01 15 -6.19257840e-01 4.90760809e-01 -4.41456371e-02 16 5.99114304e-01 -6.06226537e-01 1.73173476e-01 17 6.31760931e-01 4.07590419e-01 6.64648231e-01 18 -1.25749095e-01 4.78440092e-01 7.96145787e-01 19 -5.82020138e-01 3.57762019e-01 -8.07221366e-01 20 7.84789499e-01 1.27711506e-01 -6.09573988e-01 21 1.13547946e-01 5.61930196e-01 -1.92809464e-01 22 -5.10618006e-01 4.79649941e-02 -2.53643313e-01 23 -2.33633647e-01 1.58856214e-01 -2.31385091e-01 24 -6.98447397e-01 5.60552045e-01 -5.33681056e-01 25 3.88936885e-01 -2.05875757e-01 2.46665016e-01 26 -1.78487649e-01 -2.73115785e-01 -1.86140264e-01 27 4.84017855e-01 -9.07496564e-01 -1.01918019e+00 28 1.25813850e-01 -2.41135853e-01 -3.17841801e-01 29 -3.32360399e-01 -2.93469342e-01 2.94393146e-01 30 -5.38250077e-01 -3.07172593e-01 1.93327182e-01 31 -1.77837175e-01 -5.09454526e-03 -1.80030730e-01 32 2.85652999e-01 -2.45421518e-01 -5.69888850e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = user08 (Configuration in file "config-T-user08.xyz") ----------------------------------------------------------------------------------------------------- Energy = -6.3113135710542885 Forces: 1 1.80173048e-01 8.88582071e-02 1.11962918e-01 2 3.94489450e-02 -2.00532413e-01 4.49277850e-01 3 1.27408085e-01 4.04552164e-01 -2.20287529e-01 4 7.09898964e-01 5.17072477e-01 -1.83935214e-02 5 2.03253550e-01 4.60974306e-01 3.42546934e-01 6 -3.71426296e-01 -1.50592006e-02 2.41329581e-01 7 -4.79373266e-01 1.93265186e-01 -1.88341104e-01 8 2.11394175e-01 -2.99701598e-01 3.97506900e-01 9 3.62225489e-01 -1.26583120e-02 4.46287817e-01 10 -1.99324520e-01 -2.06747675e-01 3.40833255e-01 11 -5.90113942e-01 -3.91820030e-01 1.00830772e-01 12 4.60496889e-01 -1.83001459e-01 1.14617793e-03 13 2.00328413e-01 -1.71549168e-01 2.54665293e-01 14 -2.71362378e-01 -2.90212286e-01 3.17823568e-01 15 -6.19257840e-01 4.90760809e-01 -4.41456371e-02 16 5.99114304e-01 -6.06226537e-01 1.73173476e-01 17 6.31760931e-01 4.07590419e-01 6.64648231e-01 18 -1.25749095e-01 4.78440092e-01 7.96145787e-01 19 -5.82020138e-01 3.57762019e-01 -8.07221366e-01 20 7.84789499e-01 1.27711506e-01 -6.09573988e-01 21 1.13547946e-01 5.61930196e-01 -1.92809464e-01 22 -5.10618006e-01 4.79649941e-02 -2.53643313e-01 23 -2.33633647e-01 1.58856214e-01 -2.31385091e-01 24 -6.98447397e-01 5.60552045e-01 -5.33681056e-01 25 3.88936885e-01 -2.05875757e-01 2.46665016e-01 26 -1.78487649e-01 -2.73115785e-01 -1.86140264e-01 27 4.84017855e-01 -9.07496564e-01 -1.01918019e+00 28 1.25813850e-01 -2.41135853e-01 -3.17841801e-01 29 -3.32360399e-01 -2.93469342e-01 2.94393146e-01 30 -5.38250077e-01 -3.07172593e-01 1.93327182e-01 31 -1.77837175e-01 -5.09454526e-03 -1.80030730e-01 32 2.85652999e-01 -2.45421518e-01 -5.69888850e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = user09 (Configuration in file "config-F-user09.xyz") ----------------------------------------------------------------------------------------------------- Energy = -5.5418024139659 Forces: 1 1.07789631e-01 7.23846595e-02 1.29603523e-01 2 1.00799885e-01 2.84757920e-02 2.36159204e-01 3 1.40834629e-01 2.33575881e-01 1.16236069e-01 4 3.71019131e-01 7.60480554e-02 1.18427721e-01 5 -2.02933521e-03 1.84558380e-01 1.69809578e-01 6 -1.95752074e-01 -6.84091000e-02 6.60978741e-01 7 -2.33362728e-01 4.98988498e-01 -1.10372890e-01 8 8.55672442e-01 2.27356190e-01 2.98006034e-01 9 1.29686500e-01 1.77810854e-02 2.43414670e-01 10 4.79449124e-01 -6.05943941e-01 3.05190267e-01 11 3.42109573e-01 2.56360355e-01 8.84590694e-02 12 2.16210298e-01 -2.18047008e-01 4.99089718e-03 13 -5.27386941e-01 4.28787161e-01 4.74538541e-01 14 -1.83686866e-01 -1.84335153e-01 1.43735608e-01 15 -5.37219503e-01 -6.09400910e-01 -3.19668069e-02 16 -6.13780084e-01 -4.37224821e-01 1.48121523e-01 17 2.50181925e-01 1.34552913e-01 2.76786750e-02 18 -1.51241384e-01 3.06387260e-01 -1.04745151e-01 19 -1.07239363e-01 2.51914227e-01 -2.05536841e-01 20 4.24854432e-01 3.44430638e-01 -3.19578134e-01 21 -1.42781844e-01 2.91950889e-01 -1.63303046e-01 22 -7.82006081e-01 1.64783632e-01 -5.60625653e-01 23 -1.21087740e-01 1.55455965e-01 -1.38622419e-01 24 -4.78470033e-02 4.87813410e-01 -4.79555063e-01 25 5.23085205e-01 -2.18967349e-01 3.89530731e-01 26 4.23883055e-01 -5.58830545e-01 -4.76791198e-01 27 -4.37886945e-01 -2.77397814e-02 -6.42617524e-01 28 3.01851621e-01 -4.05805104e-01 -1.69649830e-01 29 -6.27177916e-02 -3.97527514e-01 3.10817602e-01 30 -2.23284183e-01 -2.26052554e-01 -2.39761020e-03 31 -3.06145474e-01 8.97852953e-02 -2.69070275e-01 32 8.02789153e-03 -2.93106508e-01 -1.90866011e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = user09 (Configuration in file "config-T-user09.xyz") ----------------------------------------------------------------------------------------------------- Energy = -5.5418024139659 Forces: 1 1.07789631e-01 7.23846595e-02 1.29603523e-01 2 1.00799885e-01 2.84757920e-02 2.36159204e-01 3 1.40834629e-01 2.33575881e-01 1.16236069e-01 4 3.71019131e-01 7.60480554e-02 1.18427721e-01 5 -2.02933521e-03 1.84558380e-01 1.69809578e-01 6 -1.95752074e-01 -6.84091000e-02 6.60978741e-01 7 -2.33362728e-01 4.98988498e-01 -1.10372890e-01 8 8.55672442e-01 2.27356190e-01 2.98006034e-01 9 1.29686500e-01 1.77810854e-02 2.43414670e-01 10 4.79449124e-01 -6.05943941e-01 3.05190267e-01 11 3.42109573e-01 2.56360355e-01 8.84590694e-02 12 2.16210298e-01 -2.18047008e-01 4.99089718e-03 13 -5.27386941e-01 4.28787161e-01 4.74538541e-01 14 -1.83686866e-01 -1.84335153e-01 1.43735608e-01 15 -5.37219503e-01 -6.09400910e-01 -3.19668069e-02 16 -6.13780084e-01 -4.37224821e-01 1.48121523e-01 17 2.50181925e-01 1.34552913e-01 2.76786750e-02 18 -1.51241384e-01 3.06387260e-01 -1.04745151e-01 19 -1.07239363e-01 2.51914227e-01 -2.05536841e-01 20 4.24854432e-01 3.44430638e-01 -3.19578134e-01 21 -1.42781844e-01 2.91950889e-01 -1.63303046e-01 22 -7.82006081e-01 1.64783632e-01 -5.60625653e-01 23 -1.21087740e-01 1.55455965e-01 -1.38622419e-01 24 -4.78470033e-02 4.87813410e-01 -4.79555063e-01 25 5.23085205e-01 -2.18967349e-01 3.89530731e-01 26 4.23883055e-01 -5.58830545e-01 -4.76791198e-01 27 -4.37886945e-01 -2.77397814e-02 -6.42617524e-01 28 3.01851621e-01 -4.05805104e-01 -1.69649830e-01 29 -6.27177916e-02 -3.97527514e-01 3.10817602e-01 30 -2.23284183e-01 -2.26052554e-01 -2.39761020e-03 31 -3.06145474e-01 8.97852953e-02 -2.69070275e-01 32 8.02789153e-03 -2.93106508e-01 -1.90866011e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = user10 (Configuration in file "config-F-user10.xyz") ----------------------------------------------------------------------------------------------------- Energy = -5.358923473429099 Forces: 1 1.22188123e-01 1.62443283e-01 1.80928837e-01 2 4.56613635e-01 -2.29929398e-01 3.78752286e-01 3 2.59122640e-01 4.57608621e-01 3.88890343e-01 4 2.74980550e-01 -2.74614395e-01 2.69562274e-01 5 -2.27902555e-01 7.50933486e-01 1.25568649e-01 6 -5.84214125e-01 7.28011144e-02 2.49199761e-01 7 -2.68812877e-01 2.38683020e-01 7.80824810e-02 8 -1.18762742e-01 4.12414699e-01 1.24344142e-01 9 2.18955519e-01 -8.33148221e-02 1.68200987e-01 10 -3.01229667e-02 -1.83284291e-01 3.02822488e-01 11 3.56790524e-01 -1.94826952e-01 1.80606234e-01 12 2.94456679e-01 -1.81114189e-01 -8.54415850e-02 13 -2.43087222e-02 -2.80840780e-01 3.45421646e-01 14 -1.57800647e-01 -9.91146699e-02 1.44539369e-01 15 -7.51561498e-01 2.42968843e-01 1.79799393e-02 16 2.24389140e-01 -5.98333927e-01 5.51364692e-02 17 3.10228660e-01 4.09354138e-01 -3.02625571e-01 18 2.05645501e-01 -3.23924849e-01 -2.42321118e-01 19 7.25921583e-04 2.71989152e-01 -2.65888658e-01 20 2.26249964e-01 7.45869025e-02 -2.71197739e-01 21 -4.65351944e-01 4.05917017e-01 -2.56058201e-01 22 -2.97949651e-01 -1.24521221e-01 1.81570920e-01 23 -8.48712123e-02 2.37987008e-01 -2.23169770e-01 24 1.47855403e-01 1.73154780e-01 -3.20381524e-01 25 2.39548731e-01 2.53641708e-01 2.97190940e-01 26 5.27521310e-02 -2.96169910e-01 1.22483512e-01 27 -7.63913288e-02 -1.12840128e-02 -2.93307774e-01 28 2.95165001e-01 -5.02669238e-01 -3.83135103e-01 29 -2.78673094e-02 -2.70375517e-01 -5.59954188e-01 30 -2.74935485e-01 -2.40213324e-01 7.48889042e-02 31 -3.39246547e-01 -4.82130602e-02 -1.95224829e-01 32 4.44314897e-02 -2.21739214e-01 -2.87464124e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = user10 (Configuration in file "config-T-user10.xyz") ----------------------------------------------------------------------------------------------------- Energy = -5.358923473429099 Forces: 1 1.22188123e-01 1.62443283e-01 1.80928837e-01 2 4.56613635e-01 -2.29929398e-01 3.78752286e-01 3 2.59122640e-01 4.57608621e-01 3.88890343e-01 4 2.74980550e-01 -2.74614395e-01 2.69562274e-01 5 -2.27902555e-01 7.50933486e-01 1.25568649e-01 6 -5.84214125e-01 7.28011144e-02 2.49199761e-01 7 -2.68812877e-01 2.38683020e-01 7.80824810e-02 8 -1.18762742e-01 4.12414699e-01 1.24344142e-01 9 2.18955519e-01 -8.33148221e-02 1.68200987e-01 10 -3.01229667e-02 -1.83284291e-01 3.02822488e-01 11 3.56790524e-01 -1.94826952e-01 1.80606234e-01 12 2.94456679e-01 -1.81114189e-01 -8.54415850e-02 13 -2.43087222e-02 -2.80840780e-01 3.45421646e-01 14 -1.57800647e-01 -9.91146699e-02 1.44539369e-01 15 -7.51561498e-01 2.42968843e-01 1.79799393e-02 16 2.24389140e-01 -5.98333927e-01 5.51364692e-02 17 3.10228660e-01 4.09354138e-01 -3.02625571e-01 18 2.05645501e-01 -3.23924849e-01 -2.42321118e-01 19 7.25921583e-04 2.71989152e-01 -2.65888658e-01 20 2.26249964e-01 7.45869025e-02 -2.71197739e-01 21 -4.65351944e-01 4.05917017e-01 -2.56058201e-01 22 -2.97949651e-01 -1.24521221e-01 1.81570920e-01 23 -8.48712123e-02 2.37987008e-01 -2.23169770e-01 24 1.47855403e-01 1.73154780e-01 -3.20381524e-01 25 2.39548731e-01 2.53641708e-01 2.97190940e-01 26 5.27521310e-02 -2.96169910e-01 1.22483512e-01 27 -7.63913288e-02 -1.12840128e-02 -2.93307774e-01 28 2.95165001e-01 -5.02669238e-01 -3.83135103e-01 29 -2.78673094e-02 -2.70375517e-01 -5.59954188e-01 30 -2.74935485e-01 -2.40213324e-01 7.48889042e-02 31 -3.39246547e-01 -4.82130602e-02 -1.95224829e-01 32 4.44314897e-02 -2.21739214e-01 -2.87464124e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = user11 (Configuration in file "config-F-user11.xyz") ----------------------------------------------------------------------------------------------------- Energy = -5.397454622173531 Forces: 1 8.96813814e-02 1.31147199e-01 1.75637212e-01 2 1.05085156e-02 3.21464296e-01 5.26723218e-01 3 1.00832353e-01 6.47778956e-01 4.00592179e-01 4 5.40241496e-01 -1.79175193e-01 3.69571532e-01 5 6.30705174e-02 2.40682760e-01 1.78235907e-01 6 -2.25018054e-01 -5.41377616e-02 9.43272311e-02 7 -2.07401981e-01 1.71877350e-01 9.32264943e-02 8 -5.10941059e-01 -1.85501285e-01 1.69344697e-01 9 4.14901079e-01 -4.55818245e-03 2.49808477e-01 10 -3.73164456e-01 -2.14562886e-01 5.33802034e-01 11 -2.14110281e-01 -4.00533919e-01 1.79331821e-01 12 4.92948144e-01 -3.30926553e-01 -2.93271146e-01 13 -1.46525514e-01 -1.17186185e-01 1.79848527e-01 14 -1.07557816e-01 -2.18784283e-01 2.51972547e-01 15 -2.71951169e-01 1.67054779e-01 9.07655522e-02 16 8.22582701e-02 -2.64483817e-01 2.06894661e-01 17 3.88013370e-01 4.98087331e-01 -3.16719609e-01 18 -1.31917013e-01 4.17442677e-02 -5.80018819e-01 19 -1.38519843e-01 3.03941180e-01 -1.90904271e-01 20 2.79404835e-01 -1.50341879e-01 -2.24376082e-01 21 -8.96119240e-02 4.08489440e-01 -2.59398658e-01 22 -3.16916836e-01 3.23244020e-01 7.86510044e-02 23 -1.00537032e-01 8.16291134e-02 -1.24385458e-01 24 -2.98900243e-02 2.25769080e-01 -3.05935135e-01 25 6.97943307e-01 -1.38133637e-01 -2.05382070e-01 26 -1.41068654e-01 -5.00361302e-01 2.17214795e-01 27 -1.00777777e-01 3.57399724e-01 -5.16072854e-01 28 4.61901548e-01 -4.07272928e-01 -2.87661144e-01 29 2.22531765e-01 -1.41811495e-01 1.69794400e-01 30 -2.58533825e-01 -2.56715726e-01 -2.07824624e-01 31 -3.96774657e-01 -1.91327665e-01 -4.96589577e-01 32 -8.30186650e-02 -1.64494798e-01 -1.57202841e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = user11 (Configuration in file "config-T-user11.xyz") ----------------------------------------------------------------------------------------------------- Energy = -5.397454622173531 Forces: 1 8.96813814e-02 1.31147199e-01 1.75637212e-01 2 1.05085156e-02 3.21464296e-01 5.26723218e-01 3 1.00832353e-01 6.47778956e-01 4.00592179e-01 4 5.40241496e-01 -1.79175193e-01 3.69571532e-01 5 6.30705174e-02 2.40682760e-01 1.78235907e-01 6 -2.25018054e-01 -5.41377616e-02 9.43272311e-02 7 -2.07401981e-01 1.71877350e-01 9.32264943e-02 8 -5.10941059e-01 -1.85501285e-01 1.69344697e-01 9 4.14901079e-01 -4.55818245e-03 2.49808477e-01 10 -3.73164456e-01 -2.14562886e-01 5.33802034e-01 11 -2.14110281e-01 -4.00533919e-01 1.79331821e-01 12 4.92948144e-01 -3.30926553e-01 -2.93271146e-01 13 -1.46525514e-01 -1.17186185e-01 1.79848527e-01 14 -1.07557816e-01 -2.18784283e-01 2.51972547e-01 15 -2.71951169e-01 1.67054779e-01 9.07655522e-02 16 8.22582701e-02 -2.64483817e-01 2.06894661e-01 17 3.88013370e-01 4.98087331e-01 -3.16719609e-01 18 -1.31917013e-01 4.17442677e-02 -5.80018819e-01 19 -1.38519843e-01 3.03941180e-01 -1.90904271e-01 20 2.79404835e-01 -1.50341879e-01 -2.24376082e-01 21 -8.96119240e-02 4.08489440e-01 -2.59398658e-01 22 -3.16916836e-01 3.23244020e-01 7.86510044e-02 23 -1.00537032e-01 8.16291134e-02 -1.24385458e-01 24 -2.98900243e-02 2.25769080e-01 -3.05935135e-01 25 6.97943307e-01 -1.38133637e-01 -2.05382070e-01 26 -1.41068654e-01 -5.00361302e-01 2.17214795e-01 27 -1.00777777e-01 3.57399724e-01 -5.16072854e-01 28 4.61901548e-01 -4.07272928e-01 -2.87661144e-01 29 2.22531765e-01 -1.41811495e-01 1.69794400e-01 30 -2.58533825e-01 -2.56715726e-01 -2.07824624e-01 31 -3.96774657e-01 -1.91327665e-01 -4.96589577e-01 32 -8.30186650e-02 -1.64494798e-01 -1.57202841e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = user12 (Configuration in file "config-F-user12.xyz") ----------------------------------------------------------------------------------------------------- Energy = -7.506127828240589 Forces: 1 2.24368563e-01 2.30083948e-01 2.43229726e-01 2 -2.80288622e-01 2.95069816e-01 4.58901635e-01 3 -1.53917443e-01 3.93689078e-01 1.29729698e-01 4 6.54207367e-01 6.25128922e-01 5.02084412e-01 5 7.39749413e-02 1.67154524e-01 2.06297811e-01 6 -2.21817148e-01 1.28934136e-01 2.33099431e-01 7 -2.24258799e-01 1.34945851e-01 -3.45634524e-02 8 -2.96765072e-01 1.83115623e-01 -1.34046614e-03 9 5.21080640e-01 -2.10405106e-01 4.51852313e-01 10 1.79632791e-01 -5.05948433e-01 6.36623143e-01 11 2.02073246e-01 3.41091344e-01 -8.09227834e-03 12 3.41085100e-01 -4.08614614e-01 -5.16991158e-02 13 5.65446504e-01 3.09924425e-01 8.06335912e-01 14 -3.59482921e-01 -4.71810149e-01 3.01412067e-01 15 -8.44787452e-01 5.65322733e-02 -5.54572011e-01 16 -5.58418023e-01 -7.80938748e-01 2.01545551e-01 17 3.94729958e-01 2.67977102e-01 -1.13908807e-01 18 -4.40128645e-01 3.86582849e-01 -4.94010634e-01 19 -5.46852216e-02 1.55034555e-01 -2.55473914e-01 20 1.77482811e-01 -1.20753332e-02 -2.45464985e-01 21 6.34514007e-02 3.16755271e-01 3.38998789e-02 22 -3.99933240e-01 -1.68935819e-01 2.73317243e-01 23 -2.17480851e-01 3.26770028e-01 -3.66191857e-01 24 1.74594452e-01 1.83084683e-01 -4.56791728e-01 25 6.00352128e-01 -8.28113902e-01 -5.51757393e-01 26 4.66132491e-01 -7.67984517e-01 9.35431023e-02 27 1.09975860e+00 1.03804060e+00 -5.14417437e-01 28 2.70349097e-01 -1.88393154e-01 -1.58114531e-01 29 4.21488813e-01 6.22129175e-01 9.33393903e-01 30 -6.24820401e-01 -1.07296391e+00 6.70476386e-01 31 -1.18639980e+00 4.45556829e-01 -1.44490147e+00 32 -5.67025264e-01 -1.19141734e+00 -9.24442138e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = user12 (Configuration in file "config-T-user12.xyz") ----------------------------------------------------------------------------------------------------- Energy = -7.506127828240589 Forces: 1 2.24368563e-01 2.30083948e-01 2.43229726e-01 2 -2.80288622e-01 2.95069816e-01 4.58901635e-01 3 -1.53917443e-01 3.93689078e-01 1.29729698e-01 4 6.54207367e-01 6.25128922e-01 5.02084412e-01 5 7.39749413e-02 1.67154524e-01 2.06297811e-01 6 -2.21817148e-01 1.28934136e-01 2.33099431e-01 7 -2.24258799e-01 1.34945851e-01 -3.45634524e-02 8 -2.96765072e-01 1.83115623e-01 -1.34046614e-03 9 5.21080640e-01 -2.10405106e-01 4.51852313e-01 10 1.79632791e-01 -5.05948433e-01 6.36623143e-01 11 2.02073246e-01 3.41091344e-01 -8.09227834e-03 12 3.41085100e-01 -4.08614614e-01 -5.16991158e-02 13 5.65446504e-01 3.09924425e-01 8.06335912e-01 14 -3.59482921e-01 -4.71810149e-01 3.01412067e-01 15 -8.44787452e-01 5.65322733e-02 -5.54572011e-01 16 -5.58418023e-01 -7.80938748e-01 2.01545551e-01 17 3.94729958e-01 2.67977102e-01 -1.13908807e-01 18 -4.40128645e-01 3.86582849e-01 -4.94010634e-01 19 -5.46852216e-02 1.55034555e-01 -2.55473914e-01 20 1.77482811e-01 -1.20753332e-02 -2.45464985e-01 21 6.34514007e-02 3.16755271e-01 3.38998789e-02 22 -3.99933240e-01 -1.68935819e-01 2.73317243e-01 23 -2.17480851e-01 3.26770028e-01 -3.66191857e-01 24 1.74594452e-01 1.83084683e-01 -4.56791728e-01 25 6.00352128e-01 -8.28113902e-01 -5.51757393e-01 26 4.66132491e-01 -7.67984517e-01 9.35431023e-02 27 1.09975860e+00 1.03804060e+00 -5.14417437e-01 28 2.70349097e-01 -1.88393154e-01 -1.58114531e-01 29 4.21488813e-01 6.22129175e-01 9.33393903e-01 30 -6.24820401e-01 -1.07296391e+00 6.70476386e-01 31 -1.18639980e+00 4.45556829e-01 -1.44490147e+00 32 -5.67025264e-01 -1.19141734e+00 -9.24442138e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = user13 (Configuration in file "config-F-user13.xyz") ----------------------------------------------------------------------------------------------------- Energy = -6.341625225532786 Forces: 1 1.69483663e-01 1.21060626e-01 2.16003531e-01 2 2.45451487e-01 2.69487486e-02 4.60385112e-01 3 -1.05772480e-01 4.04146815e-01 2.25518730e-01 4 5.42050946e-01 -2.23203747e-01 3.92146240e-01 5 1.85944333e-01 5.27014560e-01 4.25598390e-01 6 -6.94318480e-01 8.39341393e-02 4.15591198e-01 7 -4.72704674e-01 8.06564668e-01 3.42443269e-01 8 3.51627594e-01 3.23125445e-01 -5.44650322e-01 9 1.46218496e-01 -2.10255463e-02 1.50063554e-01 10 5.19597609e-02 -1.56114905e-01 1.29542176e-01 11 -6.22885600e-02 -3.00735060e-01 2.69752404e-01 12 1.20747229e-01 -6.00311964e-01 5.08577572e-01 13 1.08657730e-01 -5.08633595e-01 7.46430061e-01 14 -1.88197054e-01 -2.18786854e-01 1.14401863e-01 15 -7.64772557e-01 2.51945776e-02 6.53460957e-02 16 2.10701667e-01 -6.93618003e-01 4.74881837e-01 17 3.41204198e-01 4.32461885e-01 -3.30737717e-01 18 -1.61286648e-01 1.11693211e-01 -5.01297397e-01 19 -2.89515862e-01 4.17554872e-01 -1.29777513e-01 20 4.62058635e-01 -2.59078364e-01 -1.77122304e-01 21 1.62430907e-01 4.03062427e-01 -1.53510333e-01 22 -4.83143014e-01 -5.00857207e-01 -3.81834898e-01 23 -5.70951888e-01 7.49280200e-01 -3.21813194e-01 24 6.74804629e-01 -4.11804613e-01 -2.90876179e-01 25 3.61974110e-01 3.36637141e-01 -5.32652627e-01 26 1.72678208e-01 -3.30734517e-01 2.89155100e-02 27 1.99098032e-01 1.90745874e-01 -2.62609125e-01 28 1.43662777e-01 -1.40332517e-01 -1.49094692e-01 29 2.75669116e-01 4.05879963e-01 -2.04401111e-01 30 -4.21045735e-01 -3.93127947e-01 -1.72114754e-01 31 -4.89194511e-01 -9.92451785e-02 -3.81976546e-01 32 -2.23232056e-01 -5.07695134e-01 -4.31128833e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = user13 (Configuration in file "config-T-user13.xyz") ----------------------------------------------------------------------------------------------------- Energy = -6.341625225532786 Forces: 1 1.69483663e-01 1.21060626e-01 2.16003531e-01 2 2.45451487e-01 2.69487486e-02 4.60385112e-01 3 -1.05772480e-01 4.04146815e-01 2.25518730e-01 4 5.42050946e-01 -2.23203747e-01 3.92146240e-01 5 1.85944333e-01 5.27014560e-01 4.25598390e-01 6 -6.94318480e-01 8.39341393e-02 4.15591198e-01 7 -4.72704674e-01 8.06564668e-01 3.42443269e-01 8 3.51627594e-01 3.23125445e-01 -5.44650322e-01 9 1.46218496e-01 -2.10255463e-02 1.50063554e-01 10 5.19597609e-02 -1.56114905e-01 1.29542176e-01 11 -6.22885600e-02 -3.00735060e-01 2.69752404e-01 12 1.20747229e-01 -6.00311964e-01 5.08577572e-01 13 1.08657730e-01 -5.08633595e-01 7.46430061e-01 14 -1.88197054e-01 -2.18786854e-01 1.14401863e-01 15 -7.64772557e-01 2.51945776e-02 6.53460957e-02 16 2.10701667e-01 -6.93618003e-01 4.74881837e-01 17 3.41204198e-01 4.32461885e-01 -3.30737717e-01 18 -1.61286648e-01 1.11693211e-01 -5.01297397e-01 19 -2.89515862e-01 4.17554872e-01 -1.29777513e-01 20 4.62058635e-01 -2.59078364e-01 -1.77122304e-01 21 1.62430907e-01 4.03062427e-01 -1.53510333e-01 22 -4.83143014e-01 -5.00857207e-01 -3.81834898e-01 23 -5.70951888e-01 7.49280200e-01 -3.21813194e-01 24 6.74804629e-01 -4.11804613e-01 -2.90876179e-01 25 3.61974110e-01 3.36637141e-01 -5.32652627e-01 26 1.72678208e-01 -3.30734517e-01 2.89155100e-02 27 1.99098032e-01 1.90745874e-01 -2.62609125e-01 28 1.43662777e-01 -1.40332517e-01 -1.49094692e-01 29 2.75669116e-01 4.05879963e-01 -2.04401111e-01 30 -4.21045735e-01 -3.93127947e-01 -1.72114754e-01 31 -4.89194511e-01 -9.92451785e-02 -3.81976546e-01 32 -2.23232056e-01 -5.07695134e-01 -4.31128833e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = user14 (Configuration in file "config-F-user14.xyz") ----------------------------------------------------------------------------------------------------- Energy = -6.066000489472159 Forces: 1 2.41283086e-01 1.33103358e-01 2.23737843e-01 2 2.15773649e-01 5.48162459e-02 4.47534486e-01 3 -2.18378741e-01 3.28769244e-01 -3.39125987e-03 4 2.99789121e-01 1.13148848e-01 -1.81262177e-01 5 2.81679901e-01 3.98272928e-01 4.97168336e-01 6 -3.51806743e-01 -2.21481305e-01 3.00099630e-01 7 -4.40589386e-01 3.41990699e-01 -4.13830135e-01 8 -3.93071166e-01 4.30473952e-01 -1.63608636e-01 9 2.98586055e-01 -7.59855316e-02 4.57013294e-01 10 -1.63826969e-01 -2.79553662e-01 4.15689328e-01 11 4.81059508e-01 -5.29616726e-01 -7.21221061e-02 12 4.44291099e-01 -2.14220614e-01 -2.24515621e-01 13 -1.31719205e-01 -1.00448462e-01 4.88778548e-01 14 -3.02008592e-01 -3.76173940e-01 3.85999363e-01 15 -3.30439120e-01 2.30262207e-01 -1.91819601e-01 16 3.41915190e-02 -3.06088143e-01 -6.04107645e-02 17 3.05697933e-01 2.55476133e-01 -1.73256863e-01 18 -1.48521195e-02 -5.00149767e-02 2.62196722e-01 19 2.17759601e-01 6.60450276e-01 -4.05028838e-01 20 4.46494396e-01 1.42423293e-02 -3.52873581e-01 21 2.76118571e-01 7.83056062e-01 4.02013036e-01 22 -6.80816277e-01 -3.66619617e-01 3.90967110e-02 23 -2.17801936e-01 1.99440653e-01 -2.40220350e-01 24 -2.13987978e-01 -4.29777700e-01 -5.74632512e-01 25 8.21420695e-01 4.08917867e-01 5.16667051e-01 26 -3.45879739e-01 -8.34533995e-01 4.86636453e-01 27 -6.15352166e-01 2.57572472e-01 -1.10173583e+00 28 4.11281914e-01 -4.17122294e-01 -2.59163951e-01 29 -9.34289293e-02 -1.10646146e-01 -2.01632913e-01 30 -2.74409219e-01 -2.64836565e-01 3.84984765e-01 31 -2.47801085e-01 2.44985310e-01 -3.40953291e-01 32 2.60742322e-01 -2.77858908e-01 -3.47157136e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = user14 (Configuration in file "config-T-user14.xyz") ----------------------------------------------------------------------------------------------------- Energy = -6.066000489472159 Forces: 1 2.41283086e-01 1.33103358e-01 2.23737843e-01 2 2.15773649e-01 5.48162459e-02 4.47534486e-01 3 -2.18378741e-01 3.28769244e-01 -3.39125987e-03 4 2.99789121e-01 1.13148848e-01 -1.81262177e-01 5 2.81679901e-01 3.98272928e-01 4.97168336e-01 6 -3.51806743e-01 -2.21481305e-01 3.00099630e-01 7 -4.40589386e-01 3.41990699e-01 -4.13830135e-01 8 -3.93071166e-01 4.30473952e-01 -1.63608636e-01 9 2.98586055e-01 -7.59855316e-02 4.57013294e-01 10 -1.63826969e-01 -2.79553662e-01 4.15689328e-01 11 4.81059508e-01 -5.29616726e-01 -7.21221061e-02 12 4.44291099e-01 -2.14220614e-01 -2.24515621e-01 13 -1.31719205e-01 -1.00448462e-01 4.88778548e-01 14 -3.02008592e-01 -3.76173940e-01 3.85999363e-01 15 -3.30439120e-01 2.30262207e-01 -1.91819601e-01 16 3.41915190e-02 -3.06088143e-01 -6.04107645e-02 17 3.05697933e-01 2.55476133e-01 -1.73256863e-01 18 -1.48521195e-02 -5.00149767e-02 2.62196722e-01 19 2.17759601e-01 6.60450276e-01 -4.05028838e-01 20 4.46494396e-01 1.42423293e-02 -3.52873581e-01 21 2.76118571e-01 7.83056062e-01 4.02013036e-01 22 -6.80816277e-01 -3.66619617e-01 3.90967110e-02 23 -2.17801936e-01 1.99440653e-01 -2.40220350e-01 24 -2.13987978e-01 -4.29777700e-01 -5.74632512e-01 25 8.21420695e-01 4.08917867e-01 5.16667051e-01 26 -3.45879739e-01 -8.34533995e-01 4.86636453e-01 27 -6.15352166e-01 2.57572472e-01 -1.10173583e+00 28 4.11281914e-01 -4.17122294e-01 -2.59163951e-01 29 -9.34289293e-02 -1.10646146e-01 -2.01632913e-01 30 -2.74409219e-01 -2.64836565e-01 3.84984765e-01 31 -2.47801085e-01 2.44985310e-01 -3.40953291e-01 32 2.60742322e-01 -2.77858908e-01 -3.47157136e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = user15 (Configuration in file "config-F-user15.xyz") ----------------------------------------------------------------------------------------------------- Energy = -7.309242078215231 Forces: 1 2.23081621e-01 3.20047738e-01 2.44437805e-01 2 1.39224448e-01 -3.19376353e-01 5.57558730e-01 3 1.88155838e-01 5.17795975e-01 -2.22742302e-01 4 4.75900477e-01 -3.30512374e-02 -1.42163054e-01 5 2.33277265e-01 1.06536635e+00 1.02893213e+00 6 -6.22023170e-01 -2.54494362e-01 5.90457334e-01 7 -7.12170403e-01 8.82480762e-01 -3.99019919e-01 8 3.31341929e-01 -1.16344516e+00 -5.61771661e-01 9 6.94429784e-01 7.30798938e-01 2.69682504e-01 10 -5.63774497e-01 -6.20407021e-01 5.50284220e-01 11 -2.26200820e-01 -2.29118959e-01 1.59578217e-01 12 3.34020062e-01 -4.31368453e-01 -4.12937865e-01 13 -2.05644545e-02 1.37229625e-01 2.35556301e-01 14 -5.81563368e-01 -9.30582666e-02 5.34318191e-01 15 -2.56591891e-01 -2.13597163e-01 8.57441433e-02 16 4.05807727e-01 -2.68931330e-01 -5.07659203e-01 17 3.43970633e-01 4.03631126e-01 3.23964647e-01 18 8.61596142e-01 1.07331016e-01 5.20180082e-01 19 -7.34942244e-02 3.41176271e-01 -4.06782350e-01 20 4.22013004e-01 1.27830776e-02 -6.00541771e-01 21 -4.07128697e-01 9.13764348e-01 2.25218832e-01 22 -5.19677972e-01 1.49092539e-01 -3.51195846e-02 23 -2.29637857e-01 2.12482687e-01 -2.28668808e-01 24 -4.51292150e-01 8.96259460e-01 -1.88073906e+00 25 8.27710875e-01 -1.83482523e-01 4.03237668e-01 26 -1.78079919e-01 -2.93135597e-01 2.57218096e-01 27 -2.59152942e-01 -3.78777041e-01 -8.39819205e-01 28 3.76276432e-01 -1.44093752e-01 -3.98037860e-01 29 -1.44038641e-01 -1.49917686e+00 1.18201778e+00 30 -2.12797964e-01 -2.02855013e-01 8.19505208e-02 31 -3.60781378e-01 -1.43010436e-01 -3.18589979e-01 32 -3.78358918e-02 -2.18860384e-01 -2.95744581e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = user15 (Configuration in file "config-T-user15.xyz") ----------------------------------------------------------------------------------------------------- Energy = -7.309242078215231 Forces: 1 2.23081621e-01 3.20047738e-01 2.44437805e-01 2 1.39224448e-01 -3.19376353e-01 5.57558730e-01 3 1.88155838e-01 5.17795975e-01 -2.22742302e-01 4 4.75900477e-01 -3.30512374e-02 -1.42163054e-01 5 2.33277265e-01 1.06536635e+00 1.02893213e+00 6 -6.22023170e-01 -2.54494362e-01 5.90457334e-01 7 -7.12170403e-01 8.82480762e-01 -3.99019919e-01 8 3.31341929e-01 -1.16344516e+00 -5.61771661e-01 9 6.94429784e-01 7.30798938e-01 2.69682504e-01 10 -5.63774497e-01 -6.20407021e-01 5.50284220e-01 11 -2.26200820e-01 -2.29118959e-01 1.59578217e-01 12 3.34020062e-01 -4.31368453e-01 -4.12937865e-01 13 -2.05644545e-02 1.37229625e-01 2.35556301e-01 14 -5.81563368e-01 -9.30582666e-02 5.34318191e-01 15 -2.56591891e-01 -2.13597163e-01 8.57441433e-02 16 4.05807727e-01 -2.68931330e-01 -5.07659203e-01 17 3.43970633e-01 4.03631126e-01 3.23964647e-01 18 8.61596142e-01 1.07331016e-01 5.20180082e-01 19 -7.34942244e-02 3.41176271e-01 -4.06782350e-01 20 4.22013004e-01 1.27830776e-02 -6.00541771e-01 21 -4.07128697e-01 9.13764348e-01 2.25218832e-01 22 -5.19677972e-01 1.49092539e-01 -3.51195846e-02 23 -2.29637857e-01 2.12482687e-01 -2.28668808e-01 24 -4.51292150e-01 8.96259460e-01 -1.88073906e+00 25 8.27710875e-01 -1.83482523e-01 4.03237668e-01 26 -1.78079919e-01 -2.93135597e-01 2.57218096e-01 27 -2.59152942e-01 -3.78777041e-01 -8.39819205e-01 28 3.76276432e-01 -1.44093752e-01 -3.98037860e-01 29 -1.44038641e-01 -1.49917686e+00 1.18201778e+00 30 -2.12797964e-01 -2.02855013e-01 8.19505208e-02 31 -3.60781378e-01 -1.43010436e-01 -3.18589979e-01 32 -3.78358918e-02 -2.18860384e-01 -2.95744581e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = user16 (Configuration in file "config-F-user16.xyz") ----------------------------------------------------------------------------------------------------- Energy = -5.886919298108613 Forces: 1 2.21563484e-01 1.25482293e-01 1.52059009e-01 2 1.84410053e-01 -2.09445952e-01 4.01489292e-01 3 -2.87012366e-01 4.30925198e-01 4.02964675e-01 4 5.17549908e-01 6.66332465e-01 2.57101913e-01 5 -2.39939119e-01 5.09537823e-01 2.79022550e-01 6 -4.91172810e-01 3.63100379e-01 2.84605167e-01 7 -4.84126038e-01 6.74757681e-01 5.30507956e-01 8 2.65635984e-01 9.29619603e-02 2.31738805e-01 9 2.18651286e-01 -1.57036132e-03 2.90123861e-01 10 1.26934720e-01 -2.03136598e-01 4.59406249e-01 11 -4.59718369e-01 -3.77570127e-01 5.98426512e-02 12 2.24517852e-01 -2.03299859e-01 -2.36222423e-02 13 3.55061014e-01 -3.63522002e-01 2.65447720e-01 14 -2.06520505e-01 -2.25512147e-01 1.54853256e-01 15 -5.69487018e-01 -1.20011850e-01 1.97793334e-01 16 -2.04139925e-01 -2.47514865e-01 -2.31237739e-01 17 6.08811859e-01 2.43707879e-01 -5.46133669e-01 18 2.48825315e-01 -2.40639275e-01 1.91267219e-01 19 2.24538184e-01 4.13654853e-01 -4.95218458e-01 20 1.14514388e-01 -2.00542871e-03 -1.04784507e-01 21 1.25585748e-01 5.23740801e-01 -1.15804887e-01 22 -6.62373732e-01 -1.83341427e-01 -5.56228815e-01 23 -1.24332316e-01 6.70570398e-02 -1.17006127e-01 24 -2.50563502e-01 -2.09286886e-01 -6.04001005e-01 25 3.99848936e-01 -3.38358377e-01 -4.51878875e-01 26 -4.98218574e-01 -3.74905938e-01 4.22035605e-01 27 2.63286909e-02 1.89424404e-01 -2.08881919e-01 28 6.80354965e-01 -8.93642694e-02 -5.42703587e-01 29 3.75166625e-01 -4.80394291e-01 -2.51553102e-01 30 -2.05746642e-01 -3.33698407e-01 8.67505173e-02 31 -5.16691861e-01 3.64017005e-01 -2.04702958e-01 32 2.81743764e-01 -4.61121722e-01 -2.13251886e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = user16 (Configuration in file "config-T-user16.xyz") ----------------------------------------------------------------------------------------------------- Energy = -5.886919298108613 Forces: 1 2.21563484e-01 1.25482293e-01 1.52059009e-01 2 1.84410053e-01 -2.09445952e-01 4.01489292e-01 3 -2.87012366e-01 4.30925198e-01 4.02964675e-01 4 5.17549908e-01 6.66332465e-01 2.57101913e-01 5 -2.39939119e-01 5.09537823e-01 2.79022550e-01 6 -4.91172810e-01 3.63100379e-01 2.84605167e-01 7 -4.84126038e-01 6.74757681e-01 5.30507956e-01 8 2.65635984e-01 9.29619603e-02 2.31738805e-01 9 2.18651286e-01 -1.57036132e-03 2.90123861e-01 10 1.26934720e-01 -2.03136598e-01 4.59406249e-01 11 -4.59718369e-01 -3.77570127e-01 5.98426512e-02 12 2.24517852e-01 -2.03299859e-01 -2.36222423e-02 13 3.55061014e-01 -3.63522002e-01 2.65447720e-01 14 -2.06520505e-01 -2.25512147e-01 1.54853256e-01 15 -5.69487018e-01 -1.20011850e-01 1.97793334e-01 16 -2.04139925e-01 -2.47514865e-01 -2.31237739e-01 17 6.08811859e-01 2.43707879e-01 -5.46133669e-01 18 2.48825315e-01 -2.40639275e-01 1.91267219e-01 19 2.24538184e-01 4.13654853e-01 -4.95218458e-01 20 1.14514388e-01 -2.00542871e-03 -1.04784507e-01 21 1.25585748e-01 5.23740801e-01 -1.15804887e-01 22 -6.62373732e-01 -1.83341427e-01 -5.56228815e-01 23 -1.24332316e-01 6.70570398e-02 -1.17006127e-01 24 -2.50563502e-01 -2.09286886e-01 -6.04001005e-01 25 3.99848936e-01 -3.38358377e-01 -4.51878875e-01 26 -4.98218574e-01 -3.74905938e-01 4.22035605e-01 27 2.63286909e-02 1.89424404e-01 -2.08881919e-01 28 6.80354965e-01 -8.93642694e-02 -5.42703587e-01 29 3.75166625e-01 -4.80394291e-01 -2.51553102e-01 30 -2.05746642e-01 -3.33698407e-01 8.67505173e-02 31 -5.16691861e-01 3.64017005e-01 -2.04702958e-01 32 2.81743764e-01 -4.61121722e-01 -2.13251886e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = user17 (Configuration in file "config-F-user17.xyz") ----------------------------------------------------------------------------------------------------- Energy = -6.550173915576243 Forces: 1 4.61394907e-01 4.24442701e-01 6.51458350e-01 2 4.61819102e-01 4.96293891e-01 4.68816750e-01 3 -3.37203407e-01 4.76115882e-01 1.12468924e-02 4 4.52683501e-01 -1.99113062e-01 -1.91971715e-01 5 -1.00070627e-01 2.62745991e-01 1.99260309e-01 6 -2.03983536e-01 7.27204778e-02 2.30224446e-01 7 -2.88727715e-01 1.96265831e-01 6.33817707e-02 8 -1.00802864e-01 3.01822718e-01 -3.57861902e-01 9 3.94221732e-01 3.55183448e-02 4.30908759e-01 10 -2.33480194e-01 -6.55185565e-01 6.54977961e-01 11 -7.39374845e-01 6.79796841e-01 -2.32414092e-01 12 9.33975300e-01 -1.00080104e+00 2.09677443e-01 13 -4.53692066e-01 -7.71730971e-01 4.87782616e-01 14 -1.83181306e-01 -9.23227403e-02 2.82132763e-01 15 -4.23477046e-01 -5.81828110e-02 2.22993668e-01 16 1.82008229e-01 -2.91385012e-01 -1.12713413e-01 17 1.61676272e+00 1.02170414e+00 1.21151647e-01 18 -1.04450027e+00 -1.27239165e+00 -1.30974187e-02 19 -2.98228149e-01 3.96970072e-01 -7.49509335e-01 20 2.35547785e-01 -3.64334997e-02 -2.15115980e-01 21 -1.51458248e-01 2.96786363e-01 -1.04859000e-01 22 -5.28611848e-01 2.06943868e-01 5.47111812e-02 23 -2.47351373e-01 2.75995890e-01 -1.33044139e-01 24 3.30768717e-01 -9.21116679e-03 -2.52233875e-01 25 5.77521474e-01 5.92031638e-01 -3.83444349e-01 26 -4.04282632e-01 -3.90964258e-01 2.57835791e-01 27 -1.09408853e-01 2.63631402e-01 -3.75626641e-01 28 4.53015883e-01 -4.12690036e-01 -3.63763015e-01 29 4.81336585e-01 -3.96450936e-02 -4.85812844e-02 30 -3.49151865e-01 -3.81700521e-01 -1.21875189e-01 31 -2.04519281e-01 -1.05498225e-01 -4.32709914e-01 32 -1.79549814e-01 -2.82530395e-01 -2.57739087e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = user17 (Configuration in file "config-T-user17.xyz") ----------------------------------------------------------------------------------------------------- Energy = -6.550173915576243 Forces: 1 4.61394907e-01 4.24442701e-01 6.51458350e-01 2 4.61819102e-01 4.96293891e-01 4.68816750e-01 3 -3.37203407e-01 4.76115882e-01 1.12468924e-02 4 4.52683501e-01 -1.99113062e-01 -1.91971715e-01 5 -1.00070627e-01 2.62745991e-01 1.99260309e-01 6 -2.03983536e-01 7.27204778e-02 2.30224446e-01 7 -2.88727715e-01 1.96265831e-01 6.33817707e-02 8 -1.00802864e-01 3.01822718e-01 -3.57861902e-01 9 3.94221732e-01 3.55183448e-02 4.30908759e-01 10 -2.33480194e-01 -6.55185565e-01 6.54977961e-01 11 -7.39374845e-01 6.79796841e-01 -2.32414092e-01 12 9.33975300e-01 -1.00080104e+00 2.09677443e-01 13 -4.53692066e-01 -7.71730971e-01 4.87782616e-01 14 -1.83181306e-01 -9.23227403e-02 2.82132763e-01 15 -4.23477046e-01 -5.81828110e-02 2.22993668e-01 16 1.82008229e-01 -2.91385012e-01 -1.12713413e-01 17 1.61676272e+00 1.02170414e+00 1.21151647e-01 18 -1.04450027e+00 -1.27239165e+00 -1.30974187e-02 19 -2.98228149e-01 3.96970072e-01 -7.49509335e-01 20 2.35547785e-01 -3.64334997e-02 -2.15115980e-01 21 -1.51458248e-01 2.96786363e-01 -1.04859000e-01 22 -5.28611848e-01 2.06943868e-01 5.47111812e-02 23 -2.47351373e-01 2.75995890e-01 -1.33044139e-01 24 3.30768717e-01 -9.21116679e-03 -2.52233875e-01 25 5.77521474e-01 5.92031638e-01 -3.83444349e-01 26 -4.04282632e-01 -3.90964258e-01 2.57835791e-01 27 -1.09408853e-01 2.63631402e-01 -3.75626641e-01 28 4.53015883e-01 -4.12690036e-01 -3.63763015e-01 29 4.81336585e-01 -3.96450936e-02 -4.85812844e-02 30 -3.49151865e-01 -3.81700521e-01 -1.21875189e-01 31 -2.04519281e-01 -1.05498225e-01 -4.32709914e-01 32 -1.79549814e-01 -2.82530395e-01 -2.57739087e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = user18 (Configuration in file "config-F-user18.xyz") ----------------------------------------------------------------------------------------------------- Energy = -5.779441829480282 Forces: 1 1.57586786e-01 1.38201327e-01 1.49683576e-01 2 5.17685920e-01 -7.11154250e-02 4.67911513e-01 3 -8.70079390e-02 4.52199704e-01 2.86548520e-01 4 2.96862609e-01 -3.48020987e-01 2.66559934e-01 5 -1.59419929e-01 5.07935376e-01 3.07027152e-01 6 -2.51576855e-01 -5.71678259e-02 1.89182331e-01 7 -3.50220610e-01 2.30915817e-01 4.50323383e-02 8 -1.99166575e-01 -3.20794836e-01 -1.47283509e-01 9 5.09343986e-01 4.25496975e-01 3.49251941e-01 10 -5.60555931e-01 -6.50458393e-01 4.57958608e-01 11 -1.59400358e-01 5.22832508e-01 -3.74344155e-02 12 6.63721812e-01 -4.51443418e-01 -6.96266510e-02 13 -1.34893158e-01 -2.05366418e-01 3.38148933e-01 14 -5.03390856e-01 -3.97922183e-01 6.85561632e-01 15 -3.13577482e-01 1.25902866e-01 8.38857077e-03 16 4.43576765e-01 -6.30279948e-02 -5.35897339e-01 17 3.73177905e-01 4.47878893e-01 -4.43403002e-01 18 7.83731901e-01 -9.02285281e-01 1.95649879e-01 19 1.60658673e-01 7.04695603e-01 -7.56118759e-01 20 1.91814982e-01 -1.89221372e-02 -1.56111316e-01 21 -7.04310501e-01 8.63037956e-01 -5.26094111e-02 22 -3.40000536e-01 3.06527310e-01 2.34606363e-01 23 -1.33350929e-01 1.63404067e-01 -9.26097858e-02 24 -1.03895909e-01 -3.27995515e-02 -4.79148311e-01 25 3.00074556e-01 1.27968150e-01 -1.72236349e-01 26 -1.00893629e-01 -4.11079282e-01 -1.32101989e-01 27 1.28219334e-01 2.08832673e-01 -2.51986081e-01 28 1.86348171e-01 -1.61557298e-01 -1.41924730e-01 29 -4.31492896e-02 -3.11009679e-01 9.12434093e-02 30 -1.24949908e-01 -4.47590658e-01 2.18188304e-01 31 -2.14580531e-01 -6.16649675e-02 -6.30602311e-01 32 -2.28462475e-01 -3.13602889e-01 -1.91849043e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = user18 (Configuration in file "config-T-user18.xyz") ----------------------------------------------------------------------------------------------------- Energy = -5.779441829480282 Forces: 1 1.57586786e-01 1.38201327e-01 1.49683576e-01 2 5.17685920e-01 -7.11154250e-02 4.67911513e-01 3 -8.70079390e-02 4.52199704e-01 2.86548520e-01 4 2.96862609e-01 -3.48020987e-01 2.66559934e-01 5 -1.59419929e-01 5.07935376e-01 3.07027152e-01 6 -2.51576855e-01 -5.71678259e-02 1.89182331e-01 7 -3.50220610e-01 2.30915817e-01 4.50323383e-02 8 -1.99166575e-01 -3.20794836e-01 -1.47283509e-01 9 5.09343986e-01 4.25496975e-01 3.49251941e-01 10 -5.60555931e-01 -6.50458393e-01 4.57958608e-01 11 -1.59400358e-01 5.22832508e-01 -3.74344155e-02 12 6.63721812e-01 -4.51443418e-01 -6.96266510e-02 13 -1.34893158e-01 -2.05366418e-01 3.38148933e-01 14 -5.03390856e-01 -3.97922183e-01 6.85561632e-01 15 -3.13577482e-01 1.25902866e-01 8.38857077e-03 16 4.43576765e-01 -6.30279948e-02 -5.35897339e-01 17 3.73177905e-01 4.47878893e-01 -4.43403002e-01 18 7.83731901e-01 -9.02285281e-01 1.95649879e-01 19 1.60658673e-01 7.04695603e-01 -7.56118759e-01 20 1.91814982e-01 -1.89221372e-02 -1.56111316e-01 21 -7.04310501e-01 8.63037956e-01 -5.26094111e-02 22 -3.40000536e-01 3.06527310e-01 2.34606363e-01 23 -1.33350929e-01 1.63404067e-01 -9.26097858e-02 24 -1.03895909e-01 -3.27995515e-02 -4.79148311e-01 25 3.00074556e-01 1.27968150e-01 -1.72236349e-01 26 -1.00893629e-01 -4.11079282e-01 -1.32101989e-01 27 1.28219334e-01 2.08832673e-01 -2.51986081e-01 28 1.86348171e-01 -1.61557298e-01 -1.41924730e-01 29 -4.31492896e-02 -3.11009679e-01 9.12434093e-02 30 -1.24949908e-01 -4.47590658e-01 2.18188304e-01 31 -2.14580531e-01 -6.16649675e-02 -6.30602311e-01 32 -2.28462475e-01 -3.13602889e-01 -1.91849043e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = user19 (Configuration in file "config-F-user19.xyz") ----------------------------------------------------------------------------------------------------- Energy = -7.327090113443566 Forces: 1 2.67844733e-01 1.70088771e-01 2.19740965e-01 2 2.67840589e-01 -3.76376877e-01 4.39431829e-01 3 2.37768080e-02 3.57739099e-01 -1.93650512e-01 4 5.60452722e-01 1.30655943e-01 2.00837803e-01 5 -2.33269824e-01 1.00704872e+00 4.91724420e-01 6 -6.03159946e-01 3.05210979e-02 4.72020299e-01 7 -6.26656819e-01 6.60889199e-01 5.36633242e-01 8 2.48903018e-01 -2.79186137e-01 -2.78699646e-01 9 1.86129374e-01 -2.32079859e-02 1.50493541e-01 10 -4.97879082e-02 -1.43036135e-01 1.69994162e-01 11 3.20603342e-01 -3.60958988e-01 8.34159653e-01 12 3.41497125e-01 -1.65308419e-01 9.21215836e-02 13 3.68248170e-01 1.64071905e-01 3.76069118e-01 14 -4.65094282e-01 -4.72148880e-01 -4.24624483e-03 15 -4.70721719e-01 -3.38115427e-01 1.37574556e-01 16 -2.97703296e-01 -3.63327976e-01 3.14086315e-01 17 2.51002506e-01 6.56898415e-01 3.64731451e-01 18 2.56558055e-01 9.95584580e-01 -2.94037996e-01 19 3.37890619e-01 6.92727087e-01 -7.38527544e-02 20 2.72690719e-01 -1.68267799e-01 -7.64045447e-01 21 4.75122546e-01 6.22181953e-01 -2.16649672e-01 22 -4.35693895e-01 -5.19507383e-01 -6.74265079e-01 23 -1.74967715e-01 1.06171839e-01 -1.73421358e-01 24 -3.80158749e-01 -4.80093437e-01 -3.87108587e-01 25 1.20151076e+00 -1.58895208e-01 8.57831801e-01 26 2.89618837e-01 -4.31236842e-01 -8.08672080e-02 27 -1.15366776e+00 8.16782532e-01 -9.66678257e-01 28 9.34558021e-01 -1.12196568e+00 -4.95494797e-01 29 -9.35535012e-01 -5.14982531e-01 -4.52756961e-01 30 -3.35609521e-01 -4.25800167e-01 1.63176784e-01 31 -2.08257615e-01 2.47602528e-01 -2.76302606e-01 32 -2.33963884e-01 -3.16547797e-01 -4.88550397e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = user19 (Configuration in file "config-T-user19.xyz") ----------------------------------------------------------------------------------------------------- Energy = -7.327090113443566 Forces: 1 2.67844733e-01 1.70088771e-01 2.19740965e-01 2 2.67840589e-01 -3.76376877e-01 4.39431829e-01 3 2.37768080e-02 3.57739099e-01 -1.93650512e-01 4 5.60452722e-01 1.30655943e-01 2.00837803e-01 5 -2.33269824e-01 1.00704872e+00 4.91724420e-01 6 -6.03159946e-01 3.05210979e-02 4.72020299e-01 7 -6.26656819e-01 6.60889199e-01 5.36633242e-01 8 2.48903018e-01 -2.79186137e-01 -2.78699646e-01 9 1.86129374e-01 -2.32079859e-02 1.50493541e-01 10 -4.97879082e-02 -1.43036135e-01 1.69994162e-01 11 3.20603342e-01 -3.60958988e-01 8.34159653e-01 12 3.41497125e-01 -1.65308419e-01 9.21215836e-02 13 3.68248170e-01 1.64071905e-01 3.76069118e-01 14 -4.65094282e-01 -4.72148880e-01 -4.24624483e-03 15 -4.70721719e-01 -3.38115427e-01 1.37574556e-01 16 -2.97703296e-01 -3.63327976e-01 3.14086315e-01 17 2.51002506e-01 6.56898415e-01 3.64731451e-01 18 2.56558055e-01 9.95584580e-01 -2.94037996e-01 19 3.37890619e-01 6.92727087e-01 -7.38527544e-02 20 2.72690719e-01 -1.68267799e-01 -7.64045447e-01 21 4.75122546e-01 6.22181953e-01 -2.16649672e-01 22 -4.35693895e-01 -5.19507383e-01 -6.74265079e-01 23 -1.74967715e-01 1.06171839e-01 -1.73421358e-01 24 -3.80158749e-01 -4.80093437e-01 -3.87108587e-01 25 1.20151076e+00 -1.58895208e-01 8.57831801e-01 26 2.89618837e-01 -4.31236842e-01 -8.08672080e-02 27 -1.15366776e+00 8.16782532e-01 -9.66678257e-01 28 9.34558021e-01 -1.12196568e+00 -4.95494797e-01 29 -9.35535012e-01 -5.14982531e-01 -4.52756961e-01 30 -3.35609521e-01 -4.25800167e-01 1.63176784e-01 31 -2.08257615e-01 2.47602528e-01 -2.76302606e-01 32 -2.33963884e-01 -3.16547797e-01 -4.88550397e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = user20 (Configuration in file "config-F-user20.xyz") ----------------------------------------------------------------------------------------------------- Energy = -5.977813381395964 Forces: 1 5.23092765e-01 1.14004610e+00 4.84112685e-01 2 -5.09757548e-01 -3.80460134e-01 6.25867648e-01 3 5.13488982e-01 2.41304628e-01 -5.90719926e-01 4 5.58665217e-01 -3.79127027e-01 -5.94922801e-01 5 -6.30726195e-01 3.61558634e-01 8.11314609e-01 6 -1.34333924e-01 7.53274891e-02 1.74366667e-01 7 -3.41171227e-01 2.66028176e-01 1.02698219e-01 8 6.53014794e-04 4.22490413e-01 3.48127554e-01 9 3.55689795e-01 -2.79479730e-01 2.18721135e-01 10 2.72490113e-01 -4.18590439e-01 3.30996957e-01 11 3.69110436e-01 -4.09960450e-01 4.31066253e-01 12 4.64874403e-01 -2.47185633e-01 3.33764440e-01 13 -1.77914812e-01 1.88854153e-01 4.12347429e-01 14 -1.56285775e-01 -2.12154996e-01 2.04568319e-01 15 -5.35689117e-01 -2.95434375e-01 -1.62347166e-02 16 -2.41792233e-01 -3.69484892e-01 -2.41804822e-01 17 2.05542488e-01 3.21833064e-01 2.01857424e-01 18 3.92303751e-01 3.42596874e-01 -4.50842246e-01 19 -1.40652868e-01 2.19519367e-01 -2.90115446e-01 20 2.64711402e-01 -2.34823355e-01 -3.05694128e-01 21 -1.21873378e-01 4.33872617e-01 -2.49204869e-01 22 -6.62817371e-01 2.06378111e-01 2.78549834e-01 23 -1.46657341e-01 1.95415980e-01 -1.41803130e-01 24 2.24276098e-01 3.13525925e-01 -7.24059553e-01 25 3.22241280e-01 1.34026604e-01 -6.20309644e-02 26 -4.51512790e-01 -2.38978277e-01 -2.84986781e-01 27 1.46415285e-01 -5.39713664e-02 -2.84970129e-01 28 1.46661647e-01 -1.10052549e-01 -2.09104252e-01 29 -1.31931036e-01 -7.30321399e-01 -1.72884803e-01 30 -1.69657969e-01 -1.77355894e-01 1.70720285e-01 31 -3.05429734e-01 -1.70037052e-01 -3.19108892e-01 32 9.79866425e-02 -1.55360568e-01 -1.90591999e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = user20 (Configuration in file "config-T-user20.xyz") ----------------------------------------------------------------------------------------------------- Energy = -5.977813381395964 Forces: 1 5.23092765e-01 1.14004610e+00 4.84112685e-01 2 -5.09757548e-01 -3.80460134e-01 6.25867648e-01 3 5.13488982e-01 2.41304628e-01 -5.90719926e-01 4 5.58665217e-01 -3.79127027e-01 -5.94922801e-01 5 -6.30726195e-01 3.61558634e-01 8.11314609e-01 6 -1.34333924e-01 7.53274891e-02 1.74366667e-01 7 -3.41171227e-01 2.66028176e-01 1.02698219e-01 8 6.53014794e-04 4.22490413e-01 3.48127554e-01 9 3.55689795e-01 -2.79479730e-01 2.18721135e-01 10 2.72490113e-01 -4.18590439e-01 3.30996957e-01 11 3.69110436e-01 -4.09960450e-01 4.31066253e-01 12 4.64874403e-01 -2.47185633e-01 3.33764440e-01 13 -1.77914812e-01 1.88854153e-01 4.12347429e-01 14 -1.56285775e-01 -2.12154996e-01 2.04568319e-01 15 -5.35689117e-01 -2.95434375e-01 -1.62347166e-02 16 -2.41792233e-01 -3.69484892e-01 -2.41804822e-01 17 2.05542488e-01 3.21833064e-01 2.01857424e-01 18 3.92303751e-01 3.42596874e-01 -4.50842246e-01 19 -1.40652868e-01 2.19519367e-01 -2.90115446e-01 20 2.64711402e-01 -2.34823355e-01 -3.05694128e-01 21 -1.21873378e-01 4.33872617e-01 -2.49204869e-01 22 -6.62817371e-01 2.06378111e-01 2.78549834e-01 23 -1.46657341e-01 1.95415980e-01 -1.41803130e-01 24 2.24276098e-01 3.13525925e-01 -7.24059553e-01 25 3.22241280e-01 1.34026604e-01 -6.20309644e-02 26 -4.51512790e-01 -2.38978277e-01 -2.84986781e-01 27 1.46415285e-01 -5.39713664e-02 -2.84970129e-01 28 1.46661647e-01 -1.10052549e-01 -2.09104252e-01 29 -1.31931036e-01 -7.30321399e-01 -1.72884803e-01 30 -1.69657969e-01 -1.77355894e-01 1.70720285e-01 31 -3.05429734e-01 -1.70037052e-01 -3.19108892e-01 32 9.79866425e-02 -1.55360568e-01 -1.90591999e-01 ERROR: Unable to perform verification check. Message = [Errno 36] File name too long: 'output/config-F-AcAgAlAmArAsAtAuBBaBeBhBiBkBrCCaCdCeCfClCmCnCoCrCsCuDbDsDyErEsEuFFeFlFmFrGaGdGeHHeHfHgHoHsIInIrKKrLaLiLrLuLvMcMdMgMnMoMtNNaNbNdNeNhNiNoNpOOgOsPPaPbPdPmPoPrPtPuRaRbReRfRgRhRnRuSSbScSeSgSiSmSnSrTaTbTcTeThTiTlTmTsUVWXeYYbZnZruser01user02user03user04user05user06user07user08user09user10user11user12user13user14user15user16user17user18user19user20.xyz'