!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 and Daniel S. Karls ----------------------------------------------------------------------------------------------------- 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 = 31008.675089844965 Forces: 1 -2.77218190e-02 -5.63775441e-02 -4.32868277e-02 2 3.82195120e-03 -2.98733510e-02 1.84904106e-02 3 3.30239296e-02 7.37626717e-02 5.19712451e-02 4 -2.33948125e+04 -2.86658758e+05 1.40886653e+05 5 -1.54759605e-03 2.57154869e-03 2.47290914e-03 6 -2.08133822e+00 1.68771937e+00 -2.10219992e+00 7 -2.10077888e-03 6.01866479e-03 1.31211604e-04 8 2.33387942e+04 2.86660952e+05 -1.40926383e+05 9 4.87239929e-03 -1.01261267e-03 -3.02570812e-03 10 1.70074904e+00 1.21463664e+01 9.06889186e+00 11 2.66009415e+04 -3.17568740e+05 -7.43602435e+05 12 6.27412092e-03 -8.30589400e-03 -6.31305736e-05 13 -1.69402528e+00 -1.20522910e+01 -9.16570744e+00 14 -5.94288381e-03 -2.81454129e-03 6.53666375e-03 15 -1.07508363e+00 1.11675981e+00 -1.54510484e+00 16 -2.22172100e-03 -9.74679653e-03 -9.26345032e-04 17 -9.90785782e+02 2.98066729e+02 -2.45928369e+03 18 6.48728979e+05 -1.23767569e+06 4.53001023e+05 19 9.90793512e+02 -2.98053478e+02 2.45927847e+03 20 5.95000515e-03 -2.99171870e-03 -7.67357769e-03 21 -3.49636814e-03 2.17764477e-03 -4.54622625e-03 22 2.11808947e+00 -2.06875207e+00 1.93922008e+00 23 -1.88402095e-03 3.17554827e-03 -1.06228551e-03 24 -4.11887224e-03 4.39395654e-03 -1.12127359e-03 25 9.08392219e-03 -1.45199510e-03 4.29613268e-03 26 -7.95365607e-02 -2.57163979e-01 -2.68798001e-01 27 -1.03847116e-03 2.35720064e-03 2.54273411e-02 28 8.65697577e-02 2.50553310e-01 2.65539512e-01 29 -6.75273907e+05 1.55524217e+06 2.90641204e+05 30 1.01391681e+00 -7.39339722e-01 1.71032907e+00 31 -1.75245978e-03 -1.89324096e-03 -4.17302125e-03 32 -2.80558952e-03 -2.72244496e-03 -2.65678254e-03 MONOATOMIC STRUCTURE (pbc=True)-- Species = He (Configuration in file "config-T-He.xyz") ----------------------------------------------------------------------------------------------------- Energy = 31008.675089844965 Forces: 1 -2.77218190e-02 -5.63775441e-02 -4.32868277e-02 2 3.82195120e-03 -2.98733510e-02 1.84904106e-02 3 3.30239296e-02 7.37626717e-02 5.19712451e-02 4 -2.33948125e+04 -2.86658758e+05 1.40886653e+05 5 -1.54759605e-03 2.57154869e-03 2.47290914e-03 6 -2.08133822e+00 1.68771937e+00 -2.10219992e+00 7 -2.10077888e-03 6.01866479e-03 1.31211604e-04 8 2.33387942e+04 2.86660952e+05 -1.40926383e+05 9 4.87239929e-03 -1.01261267e-03 -3.02570812e-03 10 1.70074904e+00 1.21463664e+01 9.06889186e+00 11 2.66009415e+04 -3.17568740e+05 -7.43602435e+05 12 6.27412092e-03 -8.30589400e-03 -6.31305736e-05 13 -1.69402528e+00 -1.20522910e+01 -9.16570744e+00 14 -5.94288381e-03 -2.81454129e-03 6.53666375e-03 15 -1.07508363e+00 1.11675981e+00 -1.54510484e+00 16 -2.22172100e-03 -9.74679653e-03 -9.26345032e-04 17 -9.90785782e+02 2.98066729e+02 -2.45928369e+03 18 6.48728979e+05 -1.23767569e+06 4.53001023e+05 19 9.90793512e+02 -2.98053478e+02 2.45927847e+03 20 5.95000515e-03 -2.99171870e-03 -7.67357769e-03 21 -3.49636814e-03 2.17764477e-03 -4.54622625e-03 22 2.11808947e+00 -2.06875207e+00 1.93922008e+00 23 -1.88402095e-03 3.17554827e-03 -1.06228551e-03 24 -4.11887224e-03 4.39395654e-03 -1.12127359e-03 25 9.08392219e-03 -1.45199510e-03 4.29613268e-03 26 -7.95365607e-02 -2.57163979e-01 -2.68798001e-01 27 -1.03847116e-03 2.35720064e-03 2.54273411e-02 28 8.65697577e-02 2.50553310e-01 2.65539512e-01 29 -6.75273907e+05 1.55524217e+06 2.90641204e+05 30 1.01391681e+00 -7.39339722e-01 1.71032907e+00 31 -1.75245978e-03 -1.89324096e-03 -4.17302125e-03 32 -2.80558952e-03 -2.72244496e-03 -2.65678254e-03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Hf (Configuration in file "config-F-Hf.xyz") ----------------------------------------------------------------------------------------------------- Energy = 454123.9228341261 Forces: 1 -1.73851462e+04 -1.34726589e+04 -1.73809987e+04 2 -1.56854798e+05 -1.33275412e+05 -2.12343946e+04 3 -4.45687757e+04 -3.39876433e+04 -8.07660226e+04 4 -8.89992002e+04 -1.42176664e+05 6.18890455e+04 5 -1.53503107e+05 -1.72286375e+05 -2.01295748e+05 6 1.09594022e+05 4.22898088e+04 -4.21521816e+04 7 1.46700177e+05 -3.65905174e+04 1.17790790e+05 8 -1.98926838e+04 1.10148718e+05 7.32576088e+04 9 -5.49289727e+03 8.29707994e+04 -1.15485025e+05 10 -1.02820749e+05 -2.81920570e+04 -1.42474100e+05 11 7.48380954e+04 9.85635798e+04 -1.01534546e+05 12 -7.09575330e+03 2.63271201e+04 1.47910430e+04 13 1.04757621e+05 1.82664844e+05 -2.90015094e+04 14 2.73169267e+04 -3.41776795e+03 -2.47135183e+04 15 -7.18407864e+03 9.53622634e+04 -1.11593458e+05 16 8.27631727e+04 4.86426220e+04 1.59454032e+05 17 -4.79267306e+04 -4.05551229e+04 -1.41944838e+04 18 -2.55666280e+05 -1.37758197e+05 8.91201280e+04 19 1.57152476e+05 -1.26311038e+05 6.61590625e+04 20 -1.77073417e+05 1.22911772e+05 7.70226019e+03 21 1.47910040e+05 -1.43989444e+05 8.63094643e+04 22 4.75635219e+04 -8.10234202e+04 1.05102195e+05 23 2.31407442e+03 -2.99650682e+03 2.97407911e+03 24 1.43975518e+04 -9.84593319e+03 2.16767538e+04 25 -6.10416184e+04 2.41184984e+04 4.63831334e+04 26 4.11968846e+04 2.15375126e+04 -1.23777333e+05 27 7.58343930e+03 9.11157919e+01 1.92897943e+04 28 -9.85214779e+04 1.45490070e+04 7.09519766e+04 29 2.09135698e+05 2.22133921e+05 1.97222846e+04 30 4.17313639e+03 1.07446358e+04 5.70492743e+03 31 6.21183315e+03 2.34174748e+03 3.36866317e+03 32 6.04180422e+04 4.80793142e+02 5.39560776e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Hf (Configuration in file "config-T-Hf.xyz") ----------------------------------------------------------------------------------------------------- Energy = 454123.9228341261 Forces: 1 -1.73851462e+04 -1.34726589e+04 -1.73809987e+04 2 -1.56854798e+05 -1.33275412e+05 -2.12343946e+04 3 -4.45687757e+04 -3.39876433e+04 -8.07660226e+04 4 -8.89992002e+04 -1.42176664e+05 6.18890455e+04 5 -1.53503107e+05 -1.72286375e+05 -2.01295748e+05 6 1.09594022e+05 4.22898088e+04 -4.21521816e+04 7 1.46700177e+05 -3.65905174e+04 1.17790790e+05 8 -1.98926838e+04 1.10148718e+05 7.32576088e+04 9 -5.49289727e+03 8.29707994e+04 -1.15485025e+05 10 -1.02820749e+05 -2.81920570e+04 -1.42474100e+05 11 7.48380954e+04 9.85635798e+04 -1.01534546e+05 12 -7.09575330e+03 2.63271201e+04 1.47910430e+04 13 1.04757621e+05 1.82664844e+05 -2.90015094e+04 14 2.73169267e+04 -3.41776795e+03 -2.47135183e+04 15 -7.18407864e+03 9.53622634e+04 -1.11593458e+05 16 8.27631727e+04 4.86426220e+04 1.59454032e+05 17 -4.79267306e+04 -4.05551229e+04 -1.41944838e+04 18 -2.55666280e+05 -1.37758197e+05 8.91201280e+04 19 1.57152476e+05 -1.26311038e+05 6.61590625e+04 20 -1.77073417e+05 1.22911772e+05 7.70226019e+03 21 1.47910040e+05 -1.43989444e+05 8.63094643e+04 22 4.75635219e+04 -8.10234202e+04 1.05102195e+05 23 2.31407442e+03 -2.99650682e+03 2.97407911e+03 24 1.43975518e+04 -9.84593319e+03 2.16767538e+04 25 -6.10416184e+04 2.41184984e+04 4.63831334e+04 26 4.11968846e+04 2.15375126e+04 -1.23777333e+05 27 7.58343930e+03 9.11157919e+01 1.92897943e+04 28 -9.85214779e+04 1.45490070e+04 7.09519766e+04 29 2.09135698e+05 2.22133921e+05 1.97222846e+04 30 4.17313639e+03 1.07446358e+04 5.70492743e+03 31 6.21183315e+03 2.34174748e+03 3.36866317e+03 32 6.04180422e+04 4.80793142e+02 5.39560776e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Hg (Configuration in file "config-F-Hg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 321.76857416400304 Forces: 1 -9.16686229e+00 -7.70794580e+00 -1.54756623e+00 2 4.22478805e+00 3.91606803e+00 -5.97783512e-01 3 1.98647001e+01 -9.62348081e+00 -2.92233882e+01 4 -2.89344589e+00 4.88001621e+00 -2.38564997e+00 5 7.22914282e-01 -1.06468639e+01 -9.51378010e+00 6 7.81533482e+00 -1.37851922e+01 -2.33787124e+01 7 5.21949619e+02 -7.68711629e+02 1.86586308e+02 8 -5.40071705e+02 7.49213965e+02 -2.24314973e+02 9 -3.96164080e+01 -4.21976954e+01 -1.67872795e+01 10 1.46568421e+02 1.07530647e+02 -3.90304696e+02 11 2.08819660e+01 -2.17069445e+02 2.31134620e+02 12 -2.26959633e+02 9.50980850e+01 1.64924656e+02 13 6.69114714e+01 -2.66876939e+01 -6.89592862e+01 14 1.70799413e-01 2.35388758e+00 -2.00749684e+00 15 6.98940316e+00 2.65808188e+01 5.09976511e+00 16 4.68134248e+01 5.31047680e+01 -2.89464371e+00 17 -2.97088785e+01 -1.08536597e+01 1.80917415e+01 18 -9.56386560e+01 -1.11360592e+02 -1.35859705e+01 19 -1.75752003e+01 -2.82403856e+00 2.04233096e+01 20 -1.97580065e+01 -3.86659217e+01 3.06900584e+01 21 -5.88510062e+00 -1.56673637e+01 -3.86861119e+00 22 3.39300934e+01 1.07061201e+01 4.19926582e+01 23 1.95346361e+01 -1.25089075e+01 2.96657026e+00 24 -8.12777683e-02 1.85164555e+01 1.91437278e+01 25 -7.50281226e+01 -7.62226534e+01 -5.44487308e+01 26 5.90866101e+01 1.17240666e+02 3.96661846e+01 27 1.91685990e+01 7.52384468e+00 2.59673110e+01 28 -1.85668223e+01 5.12539324e+01 5.11888908e+01 29 9.78788955e+01 1.02738081e+02 -3.41102333e+00 30 8.67795289e+00 6.03426494e+00 -7.66361813e+00 31 4.47518085e+00 -3.75602638e+00 5.11499520e+00 32 -4.71469215e+00 1.15974905e+01 1.19024127e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Hg (Configuration in file "config-T-Hg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 321.76857416400304 Forces: 1 -9.16686229e+00 -7.70794580e+00 -1.54756623e+00 2 4.22478805e+00 3.91606803e+00 -5.97783512e-01 3 1.98647001e+01 -9.62348081e+00 -2.92233882e+01 4 -2.89344589e+00 4.88001621e+00 -2.38564997e+00 5 7.22914282e-01 -1.06468639e+01 -9.51378010e+00 6 7.81533482e+00 -1.37851922e+01 -2.33787124e+01 7 5.21949619e+02 -7.68711629e+02 1.86586308e+02 8 -5.40071705e+02 7.49213965e+02 -2.24314973e+02 9 -3.96164080e+01 -4.21976954e+01 -1.67872795e+01 10 1.46568421e+02 1.07530647e+02 -3.90304696e+02 11 2.08819660e+01 -2.17069445e+02 2.31134620e+02 12 -2.26959633e+02 9.50980850e+01 1.64924656e+02 13 6.69114714e+01 -2.66876939e+01 -6.89592862e+01 14 1.70799413e-01 2.35388758e+00 -2.00749684e+00 15 6.98940316e+00 2.65808188e+01 5.09976511e+00 16 4.68134248e+01 5.31047680e+01 -2.89464371e+00 17 -2.97088785e+01 -1.08536597e+01 1.80917415e+01 18 -9.56386560e+01 -1.11360592e+02 -1.35859705e+01 19 -1.75752003e+01 -2.82403856e+00 2.04233096e+01 20 -1.97580065e+01 -3.86659217e+01 3.06900584e+01 21 -5.88510062e+00 -1.56673637e+01 -3.86861119e+00 22 3.39300934e+01 1.07061201e+01 4.19926582e+01 23 1.95346361e+01 -1.25089075e+01 2.96657026e+00 24 -8.12777683e-02 1.85164555e+01 1.91437278e+01 25 -7.50281226e+01 -7.62226534e+01 -5.44487308e+01 26 5.90866101e+01 1.17240666e+02 3.96661846e+01 27 1.91685990e+01 7.52384468e+00 2.59673110e+01 28 -1.85668223e+01 5.12539324e+01 5.11888908e+01 29 9.78788955e+01 1.02738081e+02 -3.41102333e+00 30 8.67795289e+00 6.03426494e+00 -7.66361813e+00 31 4.47518085e+00 -3.75602638e+00 5.11499520e+00 32 -4.71469215e+00 1.15974905e+01 1.19024127e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ho (Configuration in file "config-F-Ho.xyz") ----------------------------------------------------------------------------------------------------- Energy = 226428.96506035817 Forces: 1 -1.22706039e+04 -9.39947741e+03 -1.42744089e+04 2 -2.10645192e+04 1.77961240e+04 -1.58655008e+04 3 -2.24693859e+03 -6.65679790e+04 -2.81260204e+04 4 -4.76140473e+04 -2.29765437e+04 2.23969782e+03 5 1.63226551e+04 -2.37344832e+04 -8.47783824e+03 6 4.99624947e+03 -1.80390758e+04 -2.82224474e+04 7 3.13381783e+04 -2.18130535e+04 -2.32143825e+04 8 5.84539025e+04 4.37261180e+04 -5.71495977e+04 9 -2.13155689e+04 -2.92608383e+04 -4.26062149e+04 10 -8.73514657e+02 1.29014761e+04 -1.46382296e+04 11 4.67636214e+04 1.97193474e+04 -4.53067068e+02 12 -1.41844189e+04 5.01294716e+04 3.77782281e+04 13 6.37661915e+03 -1.85471666e+04 -1.60213032e+04 14 1.73327440e+04 1.67796643e+04 -9.98428291e+03 15 5.83425822e+03 3.67911304e+04 -4.64879367e+03 16 1.35481693e+05 4.48345684e+04 -1.95327992e+05 17 -2.68040043e+04 -9.20259070e+03 1.91562302e+04 18 -5.44333468e+04 5.21163050e+04 5.02773907e+04 19 1.64092580e+04 -3.05598469e+04 9.53440979e+03 20 -5.35005362e+04 -1.36548074e+04 7.72444066e+03 21 5.47411819e+03 -4.65684280e+04 3.54078777e+04 22 4.95411999e+03 -1.59001144e+04 2.76656158e+04 23 1.59838093e+04 -8.80693902e+03 1.37637574e+04 24 1.40632805e+04 1.11558367e+04 1.94083556e+04 25 -2.11334025e+04 7.71135087e+03 -4.07435353e+03 26 -2.14924554e+05 8.01440449e+04 1.86714999e+05 27 3.05348978e+04 4.20630124e+04 2.18627999e+04 28 -1.38661024e+03 2.64337071e+03 1.75701057e+03 29 5.49479825e+04 -1.22843564e+05 1.45206573e+04 30 2.30770822e+04 4.50290340e+04 -4.33267017e+04 31 4.73609567e+04 -5.81760403e+04 4.18510349e+04 32 -4.39533609e+04 3.25100938e+04 1.67486294e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ho (Configuration in file "config-T-Ho.xyz") ----------------------------------------------------------------------------------------------------- Energy = 226428.96506035817 Forces: 1 -1.22706039e+04 -9.39947741e+03 -1.42744089e+04 2 -2.10645192e+04 1.77961240e+04 -1.58655008e+04 3 -2.24693859e+03 -6.65679790e+04 -2.81260204e+04 4 -4.76140473e+04 -2.29765437e+04 2.23969782e+03 5 1.63226551e+04 -2.37344832e+04 -8.47783824e+03 6 4.99624947e+03 -1.80390758e+04 -2.82224474e+04 7 3.13381783e+04 -2.18130535e+04 -2.32143825e+04 8 5.84539025e+04 4.37261180e+04 -5.71495977e+04 9 -2.13155689e+04 -2.92608383e+04 -4.26062149e+04 10 -8.73514657e+02 1.29014761e+04 -1.46382296e+04 11 4.67636214e+04 1.97193474e+04 -4.53067068e+02 12 -1.41844189e+04 5.01294716e+04 3.77782281e+04 13 6.37661915e+03 -1.85471666e+04 -1.60213032e+04 14 1.73327440e+04 1.67796643e+04 -9.98428291e+03 15 5.83425822e+03 3.67911304e+04 -4.64879367e+03 16 1.35481693e+05 4.48345684e+04 -1.95327992e+05 17 -2.68040043e+04 -9.20259070e+03 1.91562302e+04 18 -5.44333468e+04 5.21163050e+04 5.02773907e+04 19 1.64092580e+04 -3.05598469e+04 9.53440979e+03 20 -5.35005362e+04 -1.36548074e+04 7.72444066e+03 21 5.47411819e+03 -4.65684280e+04 3.54078777e+04 22 4.95411999e+03 -1.59001144e+04 2.76656158e+04 23 1.59838093e+04 -8.80693902e+03 1.37637574e+04 24 1.40632805e+04 1.11558367e+04 1.94083556e+04 25 -2.11334025e+04 7.71135087e+03 -4.07435353e+03 26 -2.14924554e+05 8.01440449e+04 1.86714999e+05 27 3.05348978e+04 4.20630124e+04 2.18627999e+04 28 -1.38661024e+03 2.64337071e+03 1.75701057e+03 29 5.49479825e+04 -1.22843564e+05 1.45206573e+04 30 2.30770822e+04 4.50290340e+04 -4.33267017e+04 31 4.73609567e+04 -5.81760403e+04 4.18510349e+04 32 -4.39533609e+04 3.25100938e+04 1.67486294e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Hs (Configuration in file "config-F-Hs.xyz") ----------------------------------------------------------------------------------------------------- Energy = 48753.67591007539 Forces: 1 -3.20361401e+04 -2.96720571e+04 -4.82832144e+03 2 3.18128111e+04 2.92843701e+04 3.83838576e+03 3 -1.68353121e+04 -2.48937172e+03 -1.05911461e+04 4 -9.30339577e+02 4.51389521e+02 -8.76413975e+02 5 -4.63150956e+03 -3.10551314e+03 -6.65313910e+02 6 3.03910128e+03 3.74520731e+03 -2.30376215e+03 7 1.92285217e+03 -1.07894613e+03 2.53930792e+03 8 3.16736657e+03 3.27966873e+03 -8.81525090e+02 9 -4.12301571e+03 -3.69980658e+03 -2.88772341e+03 10 2.78800246e+04 -1.82060531e+02 -3.24571191e+04 11 6.32826852e+03 -1.00386612e+04 6.19510187e+03 12 -3.05608785e+04 1.45849440e+04 2.81440101e+04 13 3.63380429e+02 1.23043525e+03 -1.65887247e+03 14 1.98655889e+02 2.11575179e+01 -2.60894405e+02 15 4.51700589e+03 1.19718573e+04 -1.95594869e+04 16 -2.48283503e+02 1.89728957e+02 4.68436635e+01 17 -1.66336041e+03 -7.19026865e+03 -6.90510532e+03 18 1.45222516e+03 -2.49692936e+04 -2.78689491e+04 19 2.07174720e+03 -1.35975844e+03 2.96394336e+03 20 3.05275501e+03 -2.77211932e+04 3.29030981e+04 21 1.37507670e+04 -3.47215439e+03 1.14939572e+04 22 6.61543615e+03 -1.74061563e+04 1.75576938e+04 23 4.92194301e+02 -1.10714045e+02 4.70805566e+02 24 4.36555178e+03 -2.47914851e+03 2.80799095e+03 25 -8.58858535e+03 3.41048269e+04 -2.66085455e+04 26 1.28921501e+03 5.41335170e+01 -2.20440365e+03 27 -1.60062028e+03 2.89409866e+04 2.57425296e+04 28 -1.34041782e+03 3.71308370e+02 2.71681025e+03 29 -1.07225850e+04 5.54120876e+03 1.97342904e+03 30 1.81630790e+04 4.87220467e+04 -5.62846944e+04 31 1.99908671e+04 -4.96006390e+04 4.01693388e+04 32 -3.71922562e+04 2.08247298e+03 1.72790309e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Hs (Configuration in file "config-T-Hs.xyz") ----------------------------------------------------------------------------------------------------- Energy = 48753.67591007539 Forces: 1 -3.20361401e+04 -2.96720571e+04 -4.82832144e+03 2 3.18128111e+04 2.92843701e+04 3.83838576e+03 3 -1.68353121e+04 -2.48937172e+03 -1.05911461e+04 4 -9.30339577e+02 4.51389521e+02 -8.76413975e+02 5 -4.63150956e+03 -3.10551314e+03 -6.65313910e+02 6 3.03910128e+03 3.74520731e+03 -2.30376215e+03 7 1.92285217e+03 -1.07894613e+03 2.53930792e+03 8 3.16736657e+03 3.27966873e+03 -8.81525090e+02 9 -4.12301571e+03 -3.69980658e+03 -2.88772341e+03 10 2.78800246e+04 -1.82060531e+02 -3.24571191e+04 11 6.32826852e+03 -1.00386612e+04 6.19510187e+03 12 -3.05608785e+04 1.45849440e+04 2.81440101e+04 13 3.63380429e+02 1.23043525e+03 -1.65887247e+03 14 1.98655889e+02 2.11575179e+01 -2.60894405e+02 15 4.51700589e+03 1.19718573e+04 -1.95594869e+04 16 -2.48283503e+02 1.89728957e+02 4.68436635e+01 17 -1.66336041e+03 -7.19026865e+03 -6.90510532e+03 18 1.45222516e+03 -2.49692936e+04 -2.78689491e+04 19 2.07174720e+03 -1.35975844e+03 2.96394336e+03 20 3.05275501e+03 -2.77211932e+04 3.29030981e+04 21 1.37507670e+04 -3.47215439e+03 1.14939572e+04 22 6.61543615e+03 -1.74061563e+04 1.75576938e+04 23 4.92194301e+02 -1.10714045e+02 4.70805566e+02 24 4.36555178e+03 -2.47914851e+03 2.80799095e+03 25 -8.58858535e+03 3.41048269e+04 -2.66085455e+04 26 1.28921501e+03 5.41335170e+01 -2.20440365e+03 27 -1.60062028e+03 2.89409866e+04 2.57425296e+04 28 -1.34041782e+03 3.71308370e+02 2.71681025e+03 29 -1.07225850e+04 5.54120876e+03 1.97342904e+03 30 1.81630790e+04 4.87220467e+04 -5.62846944e+04 31 1.99908671e+04 -4.96006390e+04 4.01693388e+04 32 -3.71922562e+04 2.08247298e+03 1.72790309e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = I (Configuration in file "config-F-I.xyz") ----------------------------------------------------------------------------------------------------- Energy = 28274.05713028932 Forces: 1 -1.35002222e+02 -1.67888788e+02 -1.54332040e+02 2 4.44974527e+04 -6.53000110e+04 7.42695167e+03 3 1.06175132e+04 8.80570001e+02 -1.05012067e+04 4 -4.03118284e+03 -1.07743980e+03 3.26456337e+03 5 -5.19225668e+03 -8.26425225e+01 -5.92436544e+03 6 1.05458025e+03 4.89249947e+02 -7.42093704e+02 7 5.03913822e+03 -1.31995690e+03 5.61221357e+03 8 -6.32445379e+02 1.19047731e+02 1.10383173e+03 9 -5.49222710e+04 5.82411909e+04 -3.46545895e+04 10 -1.08753070e+03 2.44257690e+03 -1.18606538e+03 11 1.28894278e+04 7.32627225e+03 2.40467381e+04 12 -3.61670329e+02 4.00092878e+02 6.74049548e+01 13 1.31753833e+03 -1.33190058e+03 -1.13312757e+03 14 1.98251898e+02 3.22172912e+02 -3.59841976e+02 15 3.61681558e+03 -2.74497651e+03 7.13235874e+01 16 -2.66949340e+03 3.19826294e+03 -1.38513929e+03 17 -1.34249617e+04 -2.09991246e+03 6.13911872e+03 18 4.34787818e+03 -4.25204709e+03 -7.79563631e+02 19 2.45025306e+03 3.62259705e+02 4.79623148e+03 20 -2.78380602e+03 -3.02145836e+03 1.29390339e+03 21 -1.44960487e+03 -5.32058746e+03 -4.89435791e+03 22 4.86026154e+03 -3.78674312e+03 -1.60052262e+03 23 5.24628696e+03 -3.25941953e+03 1.59375751e+03 24 -3.87364262e+03 7.33395159e+03 4.31053519e+03 25 -5.73011891e+03 4.93811645e+03 -2.82219978e+03 26 -1.09255919e+03 2.46159323e+02 2.06762914e+02 27 4.19914419e+03 1.99015289e+03 2.77132024e+03 28 -2.98339354e+02 4.54066142e+02 9.54006819e+01 29 -5.31127944e+03 3.41690345e+03 -9.09669067e+02 30 2.46581847e+04 2.93159672e+03 -2.00164316e+04 31 1.08352434e+03 5.34966293e+02 2.08032002e+03 32 -2.30800862e+04 -1.86262484e+03 2.21831291e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = I (Configuration in file "config-T-I.xyz") ----------------------------------------------------------------------------------------------------- Energy = 28274.05713028932 Forces: 1 -1.35002222e+02 -1.67888788e+02 -1.54332040e+02 2 4.44974527e+04 -6.53000110e+04 7.42695167e+03 3 1.06175132e+04 8.80570001e+02 -1.05012067e+04 4 -4.03118284e+03 -1.07743980e+03 3.26456337e+03 5 -5.19225668e+03 -8.26425225e+01 -5.92436544e+03 6 1.05458025e+03 4.89249947e+02 -7.42093704e+02 7 5.03913822e+03 -1.31995690e+03 5.61221357e+03 8 -6.32445379e+02 1.19047731e+02 1.10383173e+03 9 -5.49222710e+04 5.82411909e+04 -3.46545895e+04 10 -1.08753070e+03 2.44257690e+03 -1.18606538e+03 11 1.28894278e+04 7.32627225e+03 2.40467381e+04 12 -3.61670329e+02 4.00092878e+02 6.74049548e+01 13 1.31753833e+03 -1.33190058e+03 -1.13312757e+03 14 1.98251898e+02 3.22172912e+02 -3.59841976e+02 15 3.61681558e+03 -2.74497651e+03 7.13235874e+01 16 -2.66949340e+03 3.19826294e+03 -1.38513929e+03 17 -1.34249617e+04 -2.09991246e+03 6.13911872e+03 18 4.34787818e+03 -4.25204709e+03 -7.79563631e+02 19 2.45025306e+03 3.62259705e+02 4.79623148e+03 20 -2.78380602e+03 -3.02145836e+03 1.29390339e+03 21 -1.44960487e+03 -5.32058746e+03 -4.89435791e+03 22 4.86026154e+03 -3.78674312e+03 -1.60052262e+03 23 5.24628696e+03 -3.25941953e+03 1.59375751e+03 24 -3.87364262e+03 7.33395159e+03 4.31053519e+03 25 -5.73011891e+03 4.93811645e+03 -2.82219978e+03 26 -1.09255919e+03 2.46159323e+02 2.06762914e+02 27 4.19914419e+03 1.99015289e+03 2.77132024e+03 28 -2.98339354e+02 4.54066142e+02 9.54006819e+01 29 -5.31127944e+03 3.41690345e+03 -9.09669067e+02 30 2.46581847e+04 2.93159672e+03 -2.00164316e+04 31 1.08352434e+03 5.34966293e+02 2.08032002e+03 32 -2.30800862e+04 -1.86262484e+03 2.21831291e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = In (Configuration in file "config-F-In.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6468.281856816113 Forces: 1 -3.52400514e+02 -5.41407530e+02 -9.42795527e+02 2 -8.44660060e+01 2.26463031e+02 -6.16664342e+02 3 2.17301139e+02 -2.27697798e+03 -2.05457037e+03 4 -4.44247448e+02 5.49740442e+02 5.44093919e+02 5 -2.73892715e+03 -3.00491285e+03 -1.42318152e+03 6 3.26694756e+03 2.14949359e+03 -1.50692314e+03 7 1.25367666e+03 -1.17445891e+03 1.82309513e+03 8 -2.54376568e+03 -2.29760294e+03 3.18821880e+02 9 -1.93014265e+01 -1.20219649e+02 -3.75681450e+02 10 9.76630709e+01 7.51753888e+01 -1.21170099e+02 11 -2.57253661e+02 4.13583029e+02 -4.97702163e+02 12 -1.90260521e+02 2.54663782e+02 2.31647835e+02 13 -8.06696877e+02 1.10180020e+03 -9.08172612e+02 14 2.00582800e+02 3.68722905e+02 -2.86014930e+02 15 2.48957483e+03 1.93416083e+03 2.92584540e+02 16 -8.57922255e+02 3.35773817e+02 -1.08323589e+03 17 -1.24539819e+03 -8.15571213e+02 -6.11801170e+01 18 -8.96692343e+01 3.16839882e+03 1.81950953e+03 19 -1.26610981e+03 -1.10370533e+03 1.34405602e+03 20 -2.43602633e+03 -1.46278753e+03 2.26773253e+02 21 1.66386209e+03 -1.90478065e+03 -9.40066408e+02 22 4.97285893e+02 -1.37708112e+03 -7.69389605e+02 23 2.06147222e+02 -9.95784376e+01 1.76774191e+02 24 1.31214165e+03 1.24746719e+03 1.08066167e+03 25 -2.14414111e+03 -5.24758473e+02 -1.69960804e+03 26 -5.94544949e+02 8.78716643e+02 -1.31054388e+03 27 3.00444701e+03 1.11019409e+03 1.55766714e+03 28 -2.09384541e+02 4.37826637e+02 5.21478537e+02 29 -5.91140495e+02 9.52304171e+02 1.10065490e+03 30 1.43422904e+03 2.08898041e+02 5.94882990e+02 31 2.73145087e+02 9.25144594e+02 1.19284541e+03 32 9.54652143e+02 3.65315407e+02 1.77135315e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = In (Configuration in file "config-T-In.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6468.281856816113 Forces: 1 -3.52400514e+02 -5.41407530e+02 -9.42795527e+02 2 -8.44660060e+01 2.26463031e+02 -6.16664342e+02 3 2.17301139e+02 -2.27697798e+03 -2.05457037e+03 4 -4.44247448e+02 5.49740442e+02 5.44093919e+02 5 -2.73892715e+03 -3.00491285e+03 -1.42318152e+03 6 3.26694756e+03 2.14949359e+03 -1.50692314e+03 7 1.25367666e+03 -1.17445891e+03 1.82309513e+03 8 -2.54376568e+03 -2.29760294e+03 3.18821880e+02 9 -1.93014265e+01 -1.20219649e+02 -3.75681450e+02 10 9.76630709e+01 7.51753888e+01 -1.21170099e+02 11 -2.57253661e+02 4.13583029e+02 -4.97702163e+02 12 -1.90260521e+02 2.54663782e+02 2.31647835e+02 13 -8.06696877e+02 1.10180020e+03 -9.08172612e+02 14 2.00582800e+02 3.68722905e+02 -2.86014930e+02 15 2.48957483e+03 1.93416083e+03 2.92584540e+02 16 -8.57922255e+02 3.35773817e+02 -1.08323589e+03 17 -1.24539819e+03 -8.15571213e+02 -6.11801170e+01 18 -8.96692343e+01 3.16839882e+03 1.81950953e+03 19 -1.26610981e+03 -1.10370533e+03 1.34405602e+03 20 -2.43602633e+03 -1.46278753e+03 2.26773253e+02 21 1.66386209e+03 -1.90478065e+03 -9.40066408e+02 22 4.97285893e+02 -1.37708112e+03 -7.69389605e+02 23 2.06147222e+02 -9.95784376e+01 1.76774191e+02 24 1.31214165e+03 1.24746719e+03 1.08066167e+03 25 -2.14414111e+03 -5.24758473e+02 -1.69960804e+03 26 -5.94544949e+02 8.78716643e+02 -1.31054388e+03 27 3.00444701e+03 1.11019409e+03 1.55766714e+03 28 -2.09384541e+02 4.37826637e+02 5.21478537e+02 29 -5.91140495e+02 9.52304171e+02 1.10065490e+03 30 1.43422904e+03 2.08898041e+02 5.94882990e+02 31 2.73145087e+02 9.25144594e+02 1.19284541e+03 32 9.54652143e+02 3.65315407e+02 1.77135315e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ir (Configuration in file "config-F-Ir.xyz") ----------------------------------------------------------------------------------------------------- Energy = 66223.97961705214 Forces: 1 -4.14358905e+02 -7.67365475e+02 -7.82164078e+02 2 1.97593677e+04 -1.12442647e+04 -1.09805022e+04 3 3.72257189e+04 -8.26805459e+03 -3.68920690e+04 4 -7.39728848e+03 -7.78326014e+04 5.60155666e+04 5 -1.00189535e+04 -3.87914816e+03 -8.81786578e+03 6 3.10156568e+03 2.99385293e+03 -5.99939420e+03 7 3.94487647e+04 -4.59362982e+04 1.92046647e+03 8 -3.13900969e+04 4.23927480e+04 8.45639987e+03 9 -3.24402902e+04 7.51320189e+04 -6.03083662e+04 10 -1.49115861e+04 1.93118291e+03 -1.40834149e+04 11 1.89946273e+04 9.85666449e+03 1.46493952e+04 12 -4.08452443e+03 2.20403394e+03 -2.11467122e+03 13 -5.71734528e+03 -4.76889323e+03 -1.50692151e+03 14 5.17229305e+03 7.60190352e+03 -4.83493316e+03 15 3.57069014e+03 -1.00613884e+04 -5.16332782e+03 16 1.46431775e+04 2.38242723e+03 1.23166200e+04 17 -5.96989810e+04 -1.40670155e+04 2.56715066e+04 18 2.18236385e+04 2.14384065e+04 9.37889393e+03 19 1.79658145e+04 -3.05670989e+04 1.19290284e+03 20 -1.90273734e+04 3.00805018e+04 1.32609572e+03 21 -2.05875533e+04 -5.86240783e+03 -2.56101127e+04 22 9.65001658e+03 -3.23573794e+03 1.85770081e+03 23 2.40421633e+04 -4.43771308e+03 2.08897280e+04 24 -2.45724630e+03 5.56245193e+03 8.00940025e+03 25 -5.71504655e+02 -2.18267258e+03 8.52023162e+01 26 2.55360350e+03 2.49739921e+03 2.91384007e+03 27 -9.19735862e+03 -5.36856009e+03 2.70119036e+03 28 5.95485270e+01 1.24260894e+03 1.13995772e+03 29 -5.49248641e+03 6.49034479e+03 -3.02209630e+03 30 -7.36362390e+02 8.86498284e+03 9.10550984e+03 31 1.65398338e+04 -1.22118891e+04 4.13198368e+03 32 -1.04075138e+04 2.00195814e+04 -1.64652117e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ir (Configuration in file "config-T-Ir.xyz") ----------------------------------------------------------------------------------------------------- Energy = 66223.97961705214 Forces: 1 -4.14358905e+02 -7.67365475e+02 -7.82164078e+02 2 1.97593677e+04 -1.12442647e+04 -1.09805022e+04 3 3.72257189e+04 -8.26805459e+03 -3.68920690e+04 4 -7.39728848e+03 -7.78326014e+04 5.60155666e+04 5 -1.00189535e+04 -3.87914816e+03 -8.81786578e+03 6 3.10156568e+03 2.99385293e+03 -5.99939420e+03 7 3.94487647e+04 -4.59362982e+04 1.92046647e+03 8 -3.13900969e+04 4.23927480e+04 8.45639987e+03 9 -3.24402902e+04 7.51320189e+04 -6.03083662e+04 10 -1.49115861e+04 1.93118291e+03 -1.40834149e+04 11 1.89946273e+04 9.85666449e+03 1.46493952e+04 12 -4.08452443e+03 2.20403394e+03 -2.11467122e+03 13 -5.71734528e+03 -4.76889323e+03 -1.50692151e+03 14 5.17229305e+03 7.60190352e+03 -4.83493316e+03 15 3.57069014e+03 -1.00613884e+04 -5.16332782e+03 16 1.46431775e+04 2.38242723e+03 1.23166200e+04 17 -5.96989810e+04 -1.40670155e+04 2.56715066e+04 18 2.18236385e+04 2.14384065e+04 9.37889393e+03 19 1.79658145e+04 -3.05670989e+04 1.19290284e+03 20 -1.90273734e+04 3.00805018e+04 1.32609572e+03 21 -2.05875533e+04 -5.86240783e+03 -2.56101127e+04 22 9.65001658e+03 -3.23573794e+03 1.85770081e+03 23 2.40421633e+04 -4.43771308e+03 2.08897280e+04 24 -2.45724630e+03 5.56245193e+03 8.00940025e+03 25 -5.71504655e+02 -2.18267258e+03 8.52023162e+01 26 2.55360350e+03 2.49739921e+03 2.91384007e+03 27 -9.19735862e+03 -5.36856009e+03 2.70119036e+03 28 5.95485270e+01 1.24260894e+03 1.13995772e+03 29 -5.49248641e+03 6.49034479e+03 -3.02209630e+03 30 -7.36362390e+02 8.86498284e+03 9.10550984e+03 31 1.65398338e+04 -1.22118891e+04 4.13198368e+03 32 -1.04075138e+04 2.00195814e+04 -1.64652117e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = K (Configuration in file "config-F-K.xyz") ----------------------------------------------------------------------------------------------------- Energy = 472510.18786659127 Forces: 1 -5.73231334e+03 -1.62152563e+04 -1.18468612e+04 2 3.01597556e+05 -4.33204880e+05 -5.66418342e+04 3 -2.41486546e+04 -6.83553158e+03 2.15855564e+04 4 -3.12838716e+04 -5.74147393e+03 1.48149571e+04 5 -1.45274447e+04 -4.49749005e+04 -3.37096917e+04 6 1.32480874e+05 -3.88222749e+03 -1.34244908e+05 7 9.20961383e+03 -6.19220284e+03 2.78625153e+03 8 -5.12629881e+04 -1.62481612e+05 2.16299718e+05 9 -3.59178611e+05 3.72315721e+05 -4.13591542e+04 10 7.07184506e+04 5.23345354e+04 -7.49885413e+04 11 -1.34201740e+05 1.49185184e+04 2.04134949e+05 12 -7.47229377e+04 1.60239812e+04 4.96369342e+04 13 1.19896176e+05 1.43316410e+05 -2.65250849e+05 14 -2.80197606e+03 5.59664239e+04 -6.46515903e+04 15 4.82402184e+04 -1.00763528e+04 6.11150524e+04 16 2.23254997e+05 1.30575833e+04 -1.83322808e+05 17 -3.07941858e+04 -7.74218553e+04 -6.96517139e+04 18 1.01205290e+05 -4.52230408e+04 -4.42145370e+04 19 -1.13349575e+02 -2.18696616e+04 9.72807368e+03 20 -3.71759252e+04 4.37692717e+04 1.22216358e+05 21 -4.71747653e+04 -5.98843383e+04 -1.25247144e+05 22 4.86505440e+04 -2.72279811e+04 6.13939789e+03 23 1.71453330e+05 -9.85042920e+04 3.74731083e+04 24 -1.23286609e+05 1.37283468e+05 9.89016250e+04 25 -1.49644741e+05 3.29339538e+04 -7.96350829e+04 26 -2.17129308e+05 4.19242024e+04 1.63926547e+05 27 9.20888746e+04 1.31845167e+04 9.42224684e+04 28 -1.55459672e+04 1.64620402e+04 1.27226470e+04 29 -4.20454420e+04 2.36208615e+04 2.62712882e+04 30 4.12926754e+04 6.70404531e+03 -2.85214406e+04 31 3.74787387e+04 -8.47747673e+03 4.08949778e+04 32 -3.67965065e+04 4.43975506e+04 3.04162483e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = K (Configuration in file "config-T-K.xyz") ----------------------------------------------------------------------------------------------------- Energy = 472510.18786659127 Forces: 1 -5.73231334e+03 -1.62152563e+04 -1.18468612e+04 2 3.01597556e+05 -4.33204880e+05 -5.66418342e+04 3 -2.41486546e+04 -6.83553158e+03 2.15855564e+04 4 -3.12838716e+04 -5.74147393e+03 1.48149571e+04 5 -1.45274447e+04 -4.49749005e+04 -3.37096917e+04 6 1.32480874e+05 -3.88222749e+03 -1.34244908e+05 7 9.20961383e+03 -6.19220284e+03 2.78625153e+03 8 -5.12629881e+04 -1.62481612e+05 2.16299718e+05 9 -3.59178611e+05 3.72315721e+05 -4.13591542e+04 10 7.07184506e+04 5.23345354e+04 -7.49885413e+04 11 -1.34201740e+05 1.49185184e+04 2.04134949e+05 12 -7.47229377e+04 1.60239812e+04 4.96369342e+04 13 1.19896176e+05 1.43316410e+05 -2.65250849e+05 14 -2.80197606e+03 5.59664239e+04 -6.46515903e+04 15 4.82402184e+04 -1.00763528e+04 6.11150524e+04 16 2.23254997e+05 1.30575833e+04 -1.83322808e+05 17 -3.07941858e+04 -7.74218553e+04 -6.96517139e+04 18 1.01205290e+05 -4.52230408e+04 -4.42145370e+04 19 -1.13349575e+02 -2.18696616e+04 9.72807368e+03 20 -3.71759252e+04 4.37692717e+04 1.22216358e+05 21 -4.71747653e+04 -5.98843383e+04 -1.25247144e+05 22 4.86505440e+04 -2.72279811e+04 6.13939789e+03 23 1.71453330e+05 -9.85042920e+04 3.74731083e+04 24 -1.23286609e+05 1.37283468e+05 9.89016250e+04 25 -1.49644741e+05 3.29339538e+04 -7.96350829e+04 26 -2.17129308e+05 4.19242024e+04 1.63926547e+05 27 9.20888746e+04 1.31845167e+04 9.42224684e+04 28 -1.55459672e+04 1.64620402e+04 1.27226470e+04 29 -4.20454420e+04 2.36208615e+04 2.62712882e+04 30 4.12926754e+04 6.70404531e+03 -2.85214406e+04 31 3.74787387e+04 -8.47747673e+03 4.08949778e+04 32 -3.67965065e+04 4.43975506e+04 3.04162483e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Kr (Configuration in file "config-F-Kr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 20.6703961661027 Forces: 1 -2.28927750e-01 -3.24529074e-02 -1.29253224e-01 2 -3.31684578e+00 -5.19705905e+01 -4.29897195e+01 3 -5.33309016e-01 -1.27407904e+01 -9.52040050e+00 4 -3.35700640e+00 7.15612804e-01 -1.06460647e+00 5 3.35339049e+00 -5.58820724e-01 -4.96190662e+00 6 2.10644280e-01 -2.80480350e-01 6.10051730e-02 7 4.99825507e+00 -1.94139358e+00 -5.31939894e+00 8 2.83429624e+00 -1.70389145e-01 -2.11970590e-01 9 -3.13345913e-01 1.31407461e-01 -1.74146852e-01 10 -1.93295452e+00 2.24655132e-01 -1.79211435e+00 11 2.54854973e+00 5.36815645e+01 4.15455567e+01 12 -2.03729717e-01 1.11356635e+00 -1.66802020e+00 13 -1.60434709e-01 -2.58945880e-01 -5.04380641e-01 14 1.30101345e+00 5.94741977e-01 -8.74389816e-01 15 -1.34282788e-01 -3.77122280e+00 -5.21699667e+00 16 5.33886264e-01 1.25420073e-01 2.91577243e+00 17 -3.50365864e+00 -1.23887847e+00 -1.64595816e+00 18 -3.08244060e-01 1.11068422e+01 1.59989878e+01 19 2.22547175e+00 -7.00173080e-01 1.54883078e+00 20 -1.39423044e-01 8.44213982e-01 9.37652361e-01 21 -4.87236237e+00 -1.46395545e+00 3.61522104e+00 22 5.95502598e+00 -3.13954773e+00 1.62112379e-01 23 1.86087473e-02 4.56347790e-02 1.89840592e-02 24 -6.08050468e-01 -1.34639078e+00 1.16258730e+00 25 -1.92858713e+00 -6.04429944e+00 -5.10790033e+00 26 2.34657656e+00 1.61065535e+00 -2.95068351e+00 27 2.01743856e+01 -1.89257782e+01 2.89894411e+00 28 -2.08190291e+01 2.27698253e+01 6.93803397e+00 29 -1.30569539e+01 4.93019657e+00 -7.84057738e+00 30 4.70329272e-01 4.52449658e+00 4.52568157e+00 31 8.11758270e+00 1.07099891e+00 9.11891204e+00 32 3.29129151e-01 1.09427746e+00 5.24142044e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Kr (Configuration in file "config-T-Kr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 20.6703961661027 Forces: 1 -2.28927750e-01 -3.24529074e-02 -1.29253224e-01 2 -3.31684578e+00 -5.19705905e+01 -4.29897195e+01 3 -5.33309016e-01 -1.27407904e+01 -9.52040050e+00 4 -3.35700640e+00 7.15612804e-01 -1.06460647e+00 5 3.35339049e+00 -5.58820724e-01 -4.96190662e+00 6 2.10644280e-01 -2.80480350e-01 6.10051730e-02 7 4.99825507e+00 -1.94139358e+00 -5.31939894e+00 8 2.83429624e+00 -1.70389145e-01 -2.11970590e-01 9 -3.13345913e-01 1.31407461e-01 -1.74146852e-01 10 -1.93295452e+00 2.24655132e-01 -1.79211435e+00 11 2.54854973e+00 5.36815645e+01 4.15455567e+01 12 -2.03729717e-01 1.11356635e+00 -1.66802020e+00 13 -1.60434709e-01 -2.58945880e-01 -5.04380641e-01 14 1.30101345e+00 5.94741977e-01 -8.74389816e-01 15 -1.34282788e-01 -3.77122280e+00 -5.21699667e+00 16 5.33886264e-01 1.25420073e-01 2.91577243e+00 17 -3.50365864e+00 -1.23887847e+00 -1.64595816e+00 18 -3.08244060e-01 1.11068422e+01 1.59989878e+01 19 2.22547175e+00 -7.00173080e-01 1.54883078e+00 20 -1.39423044e-01 8.44213982e-01 9.37652361e-01 21 -4.87236237e+00 -1.46395545e+00 3.61522104e+00 22 5.95502598e+00 -3.13954773e+00 1.62112379e-01 23 1.86087473e-02 4.56347790e-02 1.89840592e-02 24 -6.08050468e-01 -1.34639078e+00 1.16258730e+00 25 -1.92858713e+00 -6.04429944e+00 -5.10790033e+00 26 2.34657656e+00 1.61065535e+00 -2.95068351e+00 27 2.01743856e+01 -1.89257782e+01 2.89894411e+00 28 -2.08190291e+01 2.27698253e+01 6.93803397e+00 29 -1.30569539e+01 4.93019657e+00 -7.84057738e+00 30 4.70329272e-01 4.52449658e+00 4.52568157e+00 31 8.11758270e+00 1.07099891e+00 9.11891204e+00 32 3.29129151e-01 1.09427746e+00 5.24142044e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = La (Configuration in file "config-F-La.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1887746.376319666 Forces: 1 -4.61688534e+04 -4.05490917e+05 -3.94446121e+05 2 -2.65796285e+05 7.04326496e+05 2.05224800e+04 3 4.67979882e+05 -2.52225305e+05 -5.52921970e+05 4 -1.91830270e+05 3.25888605e+05 3.18439037e+05 5 5.40955962e+05 -7.15995152e+05 -6.10547889e+04 6 9.12975378e+04 -2.43180573e+05 -2.05419110e+05 7 3.48051247e+04 -3.08099767e+04 -2.58946304e+04 8 -3.64798285e+05 -3.16199259e+05 -4.71466454e+05 9 -1.06464319e+05 1.21821017e+05 -7.22769192e+04 10 -3.97632904e+04 1.36220985e+05 -3.73059499e+04 11 -1.75240526e+05 -1.89656141e+05 -3.22726735e+05 12 -8.92757146e+04 3.52590767e+04 4.17949130e+04 13 3.41751936e+03 -8.64404593e+04 -1.50291318e+05 14 2.95176268e+04 7.09412360e+04 -4.74316917e+04 15 2.72175086e+05 3.40429394e+05 1.74492387e+05 16 -1.31358073e+04 1.18146174e+05 -8.06924820e+04 17 -6.57478746e+05 -1.29258938e+05 4.13038148e+05 18 -2.85151071e+05 2.77748163e+05 -4.68075454e+05 19 -3.87407648e+05 -3.01060882e+05 2.83811148e+05 20 -1.42913454e+05 -2.70572782e+05 4.97700169e+05 21 1.19971734e+05 -2.15522694e+05 -3.89111222e+05 22 6.78337026e+05 -5.69422317e+05 2.14584220e+05 23 3.03551064e+05 -1.72669307e+05 2.10350555e+05 24 3.94846608e+05 3.06188180e+05 6.67591517e+05 25 1.29882316e+04 2.98284781e+05 -4.13917102e+05 26 -3.53467915e+05 3.87290694e+05 -2.45166568e+05 27 -4.87207699e+05 -5.52394209e+05 3.93898241e+05 28 -6.37622593e+04 1.16101107e+05 1.17066098e+05 29 -1.14773163e+05 5.50667562e+05 3.24264875e+04 30 1.15949217e+05 1.82357155e+05 -8.15511795e+04 31 1.33547369e+05 -5.82173581e+04 3.18621485e+05 32 5.85295319e+05 5.37445645e+05 3.15412809e+05 MONOATOMIC STRUCTURE (pbc=True)-- Species = La (Configuration in file "config-T-La.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1887746.376319666 Forces: 1 -4.61688534e+04 -4.05490917e+05 -3.94446121e+05 2 -2.65796285e+05 7.04326496e+05 2.05224800e+04 3 4.67979882e+05 -2.52225305e+05 -5.52921970e+05 4 -1.91830270e+05 3.25888605e+05 3.18439037e+05 5 5.40955962e+05 -7.15995152e+05 -6.10547889e+04 6 9.12975378e+04 -2.43180573e+05 -2.05419110e+05 7 3.48051247e+04 -3.08099767e+04 -2.58946304e+04 8 -3.64798285e+05 -3.16199259e+05 -4.71466454e+05 9 -1.06464319e+05 1.21821017e+05 -7.22769192e+04 10 -3.97632904e+04 1.36220985e+05 -3.73059499e+04 11 -1.75240526e+05 -1.89656141e+05 -3.22726735e+05 12 -8.92757146e+04 3.52590767e+04 4.17949130e+04 13 3.41751936e+03 -8.64404593e+04 -1.50291318e+05 14 2.95176268e+04 7.09412360e+04 -4.74316917e+04 15 2.72175086e+05 3.40429394e+05 1.74492387e+05 16 -1.31358073e+04 1.18146174e+05 -8.06924820e+04 17 -6.57478746e+05 -1.29258938e+05 4.13038148e+05 18 -2.85151071e+05 2.77748163e+05 -4.68075454e+05 19 -3.87407648e+05 -3.01060882e+05 2.83811148e+05 20 -1.42913454e+05 -2.70572782e+05 4.97700169e+05 21 1.19971734e+05 -2.15522694e+05 -3.89111222e+05 22 6.78337026e+05 -5.69422317e+05 2.14584220e+05 23 3.03551064e+05 -1.72669307e+05 2.10350555e+05 24 3.94846608e+05 3.06188180e+05 6.67591517e+05 25 1.29882316e+04 2.98284781e+05 -4.13917102e+05 26 -3.53467915e+05 3.87290694e+05 -2.45166568e+05 27 -4.87207699e+05 -5.52394209e+05 3.93898241e+05 28 -6.37622593e+04 1.16101107e+05 1.17066098e+05 29 -1.14773163e+05 5.50667562e+05 3.24264875e+04 30 1.15949217e+05 1.82357155e+05 -8.15511795e+04 31 1.33547369e+05 -5.82173581e+04 3.18621485e+05 32 5.85295319e+05 5.37445645e+05 3.15412809e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = Li (Configuration in file "config-F-Li.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1976.5092888284182 Forces: 1 -1.42153198e+02 -1.45613065e+02 -1.30753558e+02 2 1.95921347e+02 -3.93964130e+01 -2.06825538e+01 3 7.02100715e+00 1.11061951e+01 2.03603584e+02 4 -7.22417436e+01 -3.56853736e+02 -4.93591239e+02 5 -1.12970910e+02 -1.84765805e+01 -2.85105572e+02 6 2.91897164e+01 -3.66506398e+01 -1.01496103e+02 7 2.42029769e+02 -3.06142508e+01 1.69875470e+02 8 -2.17678039e+02 -3.65651711e+02 8.96483326e+01 9 -1.56280560e+02 1.55844752e+02 -7.92514185e+00 10 -7.76114924e+02 7.28566777e+02 -3.63038536e+02 11 -9.84546345e+02 -6.00175105e+02 -2.35000985e+02 12 -2.98346365e+02 2.10765618e+02 -1.56541275e+02 13 2.99196860e+02 -1.69525567e+03 -1.53250842e+03 14 4.62566278e+02 3.70354481e+01 -4.07353329e+02 15 3.17677679e+02 5.59561575e+02 -4.19517002e+02 16 4.69062150e+02 1.53105935e+03 1.25373193e+03 17 -1.23901126e+02 -5.67040655e+02 -4.15792950e+02 18 5.52046501e+02 -4.19472172e+02 -1.08512442e+03 19 1.58174305e+01 -1.45718373e+02 5.70182040e+01 20 -6.59015516e+02 2.78901050e+02 9.40072297e+02 21 -6.95787406e+02 1.84284761e+02 -8.78980699e+02 22 1.08222088e+02 -3.36652351e+02 4.77656443e+02 23 6.15575813e+02 -3.07341211e+02 8.92799489e+02 24 8.27715374e+02 -8.90994794e+02 3.58408952e+02 25 -1.75399362e+02 3.87679358e+02 4.65191393e+02 26 -7.07327894e+01 3.92574863e+02 3.23390977e+02 27 -6.47027762e+02 1.42307900e+03 3.82431898e+02 28 -5.58152802e+01 1.98359314e+01 5.67482958e+01 29 6.02453627e+02 -3.21078408e+02 7.27657182e+02 30 3.14758429e+02 2.24158697e+02 3.11324388e+01 31 1.25172795e+02 -9.90025758e+01 4.27836639e+00 32 3.58446065e+00 2.31534332e+02 9.97665330e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Li (Configuration in file "config-T-Li.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1976.5092888284182 Forces: 1 -1.42153198e+02 -1.45613065e+02 -1.30753558e+02 2 1.95921347e+02 -3.93964130e+01 -2.06825538e+01 3 7.02100715e+00 1.11061951e+01 2.03603584e+02 4 -7.22417436e+01 -3.56853736e+02 -4.93591239e+02 5 -1.12970910e+02 -1.84765805e+01 -2.85105572e+02 6 2.91897164e+01 -3.66506398e+01 -1.01496103e+02 7 2.42029769e+02 -3.06142508e+01 1.69875470e+02 8 -2.17678039e+02 -3.65651711e+02 8.96483326e+01 9 -1.56280560e+02 1.55844752e+02 -7.92514185e+00 10 -7.76114924e+02 7.28566777e+02 -3.63038536e+02 11 -9.84546345e+02 -6.00175105e+02 -2.35000985e+02 12 -2.98346365e+02 2.10765618e+02 -1.56541275e+02 13 2.99196860e+02 -1.69525567e+03 -1.53250842e+03 14 4.62566278e+02 3.70354481e+01 -4.07353329e+02 15 3.17677679e+02 5.59561575e+02 -4.19517002e+02 16 4.69062150e+02 1.53105935e+03 1.25373193e+03 17 -1.23901126e+02 -5.67040655e+02 -4.15792950e+02 18 5.52046501e+02 -4.19472172e+02 -1.08512442e+03 19 1.58174305e+01 -1.45718373e+02 5.70182040e+01 20 -6.59015516e+02 2.78901050e+02 9.40072297e+02 21 -6.95787406e+02 1.84284761e+02 -8.78980699e+02 22 1.08222088e+02 -3.36652351e+02 4.77656443e+02 23 6.15575813e+02 -3.07341211e+02 8.92799489e+02 24 8.27715374e+02 -8.90994794e+02 3.58408952e+02 25 -1.75399362e+02 3.87679358e+02 4.65191393e+02 26 -7.07327894e+01 3.92574863e+02 3.23390977e+02 27 -6.47027762e+02 1.42307900e+03 3.82431898e+02 28 -5.58152802e+01 1.98359314e+01 5.67482958e+01 29 6.02453627e+02 -3.21078408e+02 7.27657182e+02 30 3.14758429e+02 2.24158697e+02 3.11324388e+01 31 1.25172795e+02 -9.90025758e+01 4.27836639e+00 32 3.58446065e+00 2.31534332e+02 9.97665330e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Lr (Configuration in file "config-F-Lr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 124808.86488616798 Forces: 1 -1.41170059e+05 -5.46814008e+04 -1.41631518e+05 2 6.28501296e+02 3.86751319e+03 -5.79502710e+03 3 1.55254113e+05 3.12535014e+04 1.38483315e+05 4 -2.23778839e+04 -8.49236498e+04 -1.06894493e+05 5 -8.12350646e+03 -1.36379958e+04 -3.60841606e+03 6 3.19046575e+04 7.06870939e+03 -6.71179689e+04 7 2.48284145e+04 -2.25210869e+04 -3.47970424e+03 8 -5.48349576e+04 9.19713695e+03 3.78822144e+04 9 -1.03181356e+03 -2.48457307e+03 -3.70798264e+03 10 6.38359034e+02 2.79310433e+03 -2.93743562e+03 11 -5.61667936e+04 -4.05365373e+03 4.72447489e+04 12 -1.89817970e+03 3.03333182e+03 4.04911823e+03 13 -4.41346630e+04 -3.73896169e+04 -1.27609877e+05 14 1.03525617e+04 6.01783079e+03 -1.19244361e+04 15 1.04027001e+05 -1.12199064e+04 5.81905700e+04 16 -9.36592228e+03 6.57923727e+04 3.28007545e+04 17 -3.66748296e+03 -3.56448541e+03 2.01403315e+03 18 4.94277450e+03 5.15071242e+03 -4.10226737e+03 19 6.08683220e+02 -5.73167511e+03 5.09833337e+03 20 -4.13098116e+03 1.05045526e+03 3.60218226e+03 21 -7.80323970e+03 -6.30229908e+03 6.56587849e+03 22 1.64859734e+04 3.91307023e+03 2.75800353e+04 23 5.04289239e+02 -1.22484812e+03 8.26223117e+02 24 -1.21395650e+04 -1.90218588e+04 2.63599539e+03 25 3.90543384e+03 1.05411562e+05 1.09829022e+05 26 -6.07184251e+03 3.34861727e+03 -1.00772619e+04 27 2.76913809e+03 -7.53204583e+03 3.86735427e+03 28 -7.80388059e+03 5.15939276e+03 7.72832262e+02 29 -1.79508267e+03 -8.24853335e+02 -8.42136638e+03 30 2.73146994e+03 2.08622027e+03 8.51476455e+02 31 1.57330832e+04 1.54481838e+04 5.59597482e+03 32 7.20139975e+03 4.52223494e+03 9.41769192e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Lr (Configuration in file "config-T-Lr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 124808.86488616798 Forces: 1 -1.41170059e+05 -5.46814008e+04 -1.41631518e+05 2 6.28501296e+02 3.86751319e+03 -5.79502710e+03 3 1.55254113e+05 3.12535014e+04 1.38483315e+05 4 -2.23778839e+04 -8.49236498e+04 -1.06894493e+05 5 -8.12350646e+03 -1.36379958e+04 -3.60841606e+03 6 3.19046575e+04 7.06870939e+03 -6.71179689e+04 7 2.48284145e+04 -2.25210869e+04 -3.47970424e+03 8 -5.48349576e+04 9.19713695e+03 3.78822144e+04 9 -1.03181356e+03 -2.48457307e+03 -3.70798264e+03 10 6.38359034e+02 2.79310433e+03 -2.93743562e+03 11 -5.61667936e+04 -4.05365373e+03 4.72447489e+04 12 -1.89817970e+03 3.03333182e+03 4.04911823e+03 13 -4.41346630e+04 -3.73896169e+04 -1.27609877e+05 14 1.03525617e+04 6.01783079e+03 -1.19244361e+04 15 1.04027001e+05 -1.12199064e+04 5.81905700e+04 16 -9.36592228e+03 6.57923727e+04 3.28007545e+04 17 -3.66748296e+03 -3.56448541e+03 2.01403315e+03 18 4.94277450e+03 5.15071242e+03 -4.10226737e+03 19 6.08683220e+02 -5.73167511e+03 5.09833337e+03 20 -4.13098116e+03 1.05045526e+03 3.60218226e+03 21 -7.80323970e+03 -6.30229908e+03 6.56587849e+03 22 1.64859734e+04 3.91307023e+03 2.75800353e+04 23 5.04289239e+02 -1.22484812e+03 8.26223117e+02 24 -1.21395650e+04 -1.90218588e+04 2.63599539e+03 25 3.90543384e+03 1.05411562e+05 1.09829022e+05 26 -6.07184251e+03 3.34861727e+03 -1.00772619e+04 27 2.76913809e+03 -7.53204583e+03 3.86735427e+03 28 -7.80388059e+03 5.15939276e+03 7.72832262e+02 29 -1.79508267e+03 -8.24853335e+02 -8.42136638e+03 30 2.73146994e+03 2.08622027e+03 8.51476455e+02 31 1.57330832e+04 1.54481838e+04 5.59597482e+03 32 7.20139975e+03 4.52223494e+03 9.41769192e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Lu (Configuration in file "config-F-Lu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 525319.5249803432 Forces: 1 -1.35642538e+03 -5.37891940e+03 -6.36923648e+03 2 -6.41144747e+04 -5.55787723e+04 -6.32302651e+04 3 4.39125847e+04 -5.11785179e+04 -1.30258357e+04 4 -6.19110333e+04 8.07909870e+04 -9.81558136e+04 5 -2.24493370e+05 -2.74353952e+05 -1.69232511e+05 6 2.01414087e+05 1.94633809e+05 -6.00989264e+04 7 1.02549795e+05 -4.59000431e+04 1.33687441e+05 8 -2.20709941e+04 2.69855112e+04 1.48800546e+05 9 -2.23249755e+04 5.92313790e+03 -7.18388473e+03 10 -1.36877090e+05 3.10562303e+04 -1.45922355e+05 11 -6.36577685e+04 -1.71293156e+04 7.91646051e+04 12 -1.24835302e+04 1.33706740e+04 -5.92825477e+03 13 8.26045080e+04 8.68586346e+04 -8.30465442e+04 14 6.75423255e+04 4.17628391e+03 -4.18097180e+04 15 1.52132772e+04 3.39773776e+04 -2.73449224e+04 16 1.01527344e+05 4.07458396e+04 1.55343828e+05 17 -7.10774563e+04 -1.29669909e+05 7.37548145e+04 18 4.99864463e+04 7.76475582e+03 -4.69195097e+04 19 -7.33086177e+04 2.38478415e+03 7.66833055e+04 20 -2.28060326e+04 -5.28597140e+03 3.02206824e+04 21 -1.15144349e+04 -4.27842406e+04 -1.35721569e+05 22 5.94789748e+04 9.24360193e+04 -1.15527129e+05 23 5.94060775e+04 -1.29837143e+05 1.98479986e+05 24 -1.66209154e+05 -2.24124936e+05 1.12573098e+05 25 -3.45515859e+04 -3.17445355e+04 -3.98673330e+04 26 -1.08640228e+05 7.46981896e+04 -1.69844063e+05 27 -6.13127029e+04 5.58300269e+04 1.08099988e+05 28 -3.14243207e+03 4.57326908e+04 5.56981995e+04 29 -6.03681764e+04 -3.39519753e+04 -2.15986938e+05 30 5.92230913e+04 9.74344773e+04 -5.42170388e+04 31 3.13599095e+05 1.23826811e+05 7.87678548e+04 32 6.57628779e+04 2.82919898e+04 2.48157498e+05 MONOATOMIC STRUCTURE (pbc=True)-- Species = Lu (Configuration in file "config-T-Lu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 525319.5249803432 Forces: 1 -1.35642538e+03 -5.37891940e+03 -6.36923648e+03 2 -6.41144747e+04 -5.55787723e+04 -6.32302651e+04 3 4.39125847e+04 -5.11785179e+04 -1.30258357e+04 4 -6.19110333e+04 8.07909870e+04 -9.81558136e+04 5 -2.24493370e+05 -2.74353952e+05 -1.69232511e+05 6 2.01414087e+05 1.94633809e+05 -6.00989264e+04 7 1.02549795e+05 -4.59000431e+04 1.33687441e+05 8 -2.20709941e+04 2.69855112e+04 1.48800546e+05 9 -2.23249755e+04 5.92313790e+03 -7.18388473e+03 10 -1.36877090e+05 3.10562303e+04 -1.45922355e+05 11 -6.36577685e+04 -1.71293156e+04 7.91646051e+04 12 -1.24835302e+04 1.33706740e+04 -5.92825477e+03 13 8.26045080e+04 8.68586346e+04 -8.30465442e+04 14 6.75423255e+04 4.17628391e+03 -4.18097180e+04 15 1.52132772e+04 3.39773776e+04 -2.73449224e+04 16 1.01527344e+05 4.07458396e+04 1.55343828e+05 17 -7.10774563e+04 -1.29669909e+05 7.37548145e+04 18 4.99864463e+04 7.76475582e+03 -4.69195097e+04 19 -7.33086177e+04 2.38478415e+03 7.66833055e+04 20 -2.28060326e+04 -5.28597140e+03 3.02206824e+04 21 -1.15144349e+04 -4.27842406e+04 -1.35721569e+05 22 5.94789748e+04 9.24360193e+04 -1.15527129e+05 23 5.94060775e+04 -1.29837143e+05 1.98479986e+05 24 -1.66209154e+05 -2.24124936e+05 1.12573098e+05 25 -3.45515859e+04 -3.17445355e+04 -3.98673330e+04 26 -1.08640228e+05 7.46981896e+04 -1.69844063e+05 27 -6.13127029e+04 5.58300269e+04 1.08099988e+05 28 -3.14243207e+03 4.57326908e+04 5.56981995e+04 29 -6.03681764e+04 -3.39519753e+04 -2.15986938e+05 30 5.92230913e+04 9.74344773e+04 -5.42170388e+04 31 3.13599095e+05 1.23826811e+05 7.87678548e+04 32 6.57628779e+04 2.82919898e+04 2.48157498e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = Lv (Configuration in file "config-F-Lv.xyz") ----------------------------------------------------------------------------------------------------- Energy = 357485.54514100915 Forces: 1 -2.06560742e+03 -2.11419596e+03 -1.02282735e+03 2 -1.72301750e+04 -1.04503608e+04 -9.07700648e+03 3 -6.60291255e+04 -3.32099789e+04 -1.02940224e+05 4 -2.27397080e+04 -3.72246256e+04 2.29554278e+04 5 4.06811866e+03 -7.72113281e+03 -3.97869142e+03 6 7.54752194e+04 -3.49198797e+04 -6.96602939e+04 7 3.83300733e+03 -8.37832076e+03 1.86579786e+03 8 -1.04645947e+05 -7.45991876e+04 -4.51550902e+03 9 -1.27415525e+04 1.40554445e+04 -2.86212366e+04 10 7.72636440e+03 8.22282428e+03 -6.74733219e+03 11 -1.37378076e+05 3.19903403e+04 -1.32858460e+05 12 -3.76563272e+03 3.52353676e+03 6.10572759e+03 13 -9.28382334e+04 6.88062751e+04 -1.14651403e+05 14 5.78307270e+04 1.72635149e+05 -1.77784778e+05 15 3.41608806e+04 -1.27658726e+05 2.22250218e+05 16 -2.39438655e+05 6.59462321e+03 -2.34787852e+05 17 -1.57370915e+04 -1.12723687e+04 -1.25728386e+03 18 -1.98723176e+05 1.21722664e+05 -1.34579515e+05 19 -3.66112343e+04 -1.29218098e+05 1.04892523e+05 20 -4.92053629e+04 9.33690073e+03 3.29130062e+04 21 2.04951478e+05 -1.12237861e+05 1.86558388e+03 22 9.63933976e+04 -1.84440508e+04 9.75359943e+04 23 3.29669724e+03 -2.38798416e+03 2.36654130e+03 24 1.43001990e+05 1.17133458e+05 1.23892120e+05 25 -1.13355493e+05 -2.09222742e+04 -1.07228371e+05 26 -2.98271444e+04 1.43360366e+04 5.63226431e+03 27 9.32339139e+04 -1.51832241e+04 9.33809527e+04 28 -7.89296722e+03 2.97044848e+04 1.88112141e+04 29 1.42135996e+05 1.59152559e+04 1.46847648e+05 30 2.47298519e+05 1.62983071e+04 2.25006712e+05 31 9.36358638e+03 5.21619728e+02 4.72093865e+03 32 2.74552865e+04 1.51453475e+04 1.86681142e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Lv (Configuration in file "config-T-Lv.xyz") ----------------------------------------------------------------------------------------------------- Energy = 357485.54514100915 Forces: 1 -2.06560742e+03 -2.11419596e+03 -1.02282735e+03 2 -1.72301750e+04 -1.04503608e+04 -9.07700648e+03 3 -6.60291255e+04 -3.32099789e+04 -1.02940224e+05 4 -2.27397080e+04 -3.72246256e+04 2.29554278e+04 5 4.06811866e+03 -7.72113281e+03 -3.97869142e+03 6 7.54752194e+04 -3.49198797e+04 -6.96602939e+04 7 3.83300733e+03 -8.37832076e+03 1.86579786e+03 8 -1.04645947e+05 -7.45991876e+04 -4.51550902e+03 9 -1.27415525e+04 1.40554445e+04 -2.86212366e+04 10 7.72636440e+03 8.22282428e+03 -6.74733219e+03 11 -1.37378076e+05 3.19903403e+04 -1.32858460e+05 12 -3.76563272e+03 3.52353676e+03 6.10572759e+03 13 -9.28382334e+04 6.88062751e+04 -1.14651403e+05 14 5.78307270e+04 1.72635149e+05 -1.77784778e+05 15 3.41608806e+04 -1.27658726e+05 2.22250218e+05 16 -2.39438655e+05 6.59462321e+03 -2.34787852e+05 17 -1.57370915e+04 -1.12723687e+04 -1.25728386e+03 18 -1.98723176e+05 1.21722664e+05 -1.34579515e+05 19 -3.66112343e+04 -1.29218098e+05 1.04892523e+05 20 -4.92053629e+04 9.33690073e+03 3.29130062e+04 21 2.04951478e+05 -1.12237861e+05 1.86558388e+03 22 9.63933976e+04 -1.84440508e+04 9.75359943e+04 23 3.29669724e+03 -2.38798416e+03 2.36654130e+03 24 1.43001990e+05 1.17133458e+05 1.23892120e+05 25 -1.13355493e+05 -2.09222742e+04 -1.07228371e+05 26 -2.98271444e+04 1.43360366e+04 5.63226431e+03 27 9.32339139e+04 -1.51832241e+04 9.33809527e+04 28 -7.89296722e+03 2.97044848e+04 1.88112141e+04 29 1.42135996e+05 1.59152559e+04 1.46847648e+05 30 2.47298519e+05 1.62983071e+04 2.25006712e+05 31 9.36358638e+03 5.21619728e+02 4.72093865e+03 32 2.74552865e+04 1.51453475e+04 1.86681142e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Mc (Configuration in file "config-F-Mc.xyz") ----------------------------------------------------------------------------------------------------- Energy = 111943.09718303115 Forces: 1 -2.74888812e+02 -3.62385419e+02 -3.81127895e+02 2 -1.05692442e+05 -6.03045012e+04 -5.70457909e+04 3 -2.43045199e+03 -4.10603809e+03 -1.02900171e+03 4 1.73478844e+02 -1.94728503e+04 2.50622239e+04 5 7.37161543e+02 -3.31723912e+04 -3.10990281e+04 6 3.18705212e+03 1.55837900e+03 -2.34206596e+03 7 9.48299909e+03 -9.46210739e+03 2.51479839e+03 8 5.15991444e+04 9.82732037e+03 7.51705974e+04 9 -6.98908544e+03 1.81402466e+04 -2.51720793e+04 10 -4.76674685e+04 5.03441736e+04 -1.59872073e+04 11 -1.29082993e+04 2.17426069e+04 4.71944427e+04 12 -1.17790501e+03 8.97562951e+02 -1.47716815e+03 13 9.83633616e+04 1.35529774e+04 -4.54128126e+04 14 9.83860844e+02 3.41559789e+02 -1.02877984e+03 15 9.73601239e+02 -2.61859192e+03 -2.64891031e+03 16 1.04819009e+04 8.91250770e+03 1.37177857e+04 17 -4.98452607e+03 -2.88315911e+03 -2.75829481e+03 18 -3.28672089e+04 -2.82789778e+04 -1.98278381e+04 19 -1.61394922e+04 -5.74253454e+03 1.73973405e+04 20 -2.59738062e+03 4.79311245e+01 3.02685917e+03 21 5.28820048e+03 -4.49316756e+04 -4.21580779e+04 22 1.94658232e+04 4.20073118e+03 -1.53504658e+04 23 6.54113699e+03 -5.73959226e+03 6.24099265e+03 24 -9.64379964e+03 2.40263833e+03 5.23518485e+04 25 -3.51671672e+03 -4.09172093e+03 -4.23226174e+03 26 1.69015457e+04 4.34821912e+03 -1.80782694e+04 27 -3.88050846e+04 6.70271902e+03 4.60515575e+04 28 -1.50035264e+04 2.55140924e+03 2.27711601e+04 29 4.98984882e+04 4.62668684e+04 -3.94749346e+04 30 1.77825305e+03 3.67727383e+03 7.56285554e+02 31 2.55047862e+04 2.21272077e+04 8.76343893e+03 32 -6.62518569e+02 3.52419352e+03 4.48478323e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mc (Configuration in file "config-T-Mc.xyz") ----------------------------------------------------------------------------------------------------- Energy = 111943.09718303115 Forces: 1 -2.74888812e+02 -3.62385419e+02 -3.81127895e+02 2 -1.05692442e+05 -6.03045012e+04 -5.70457909e+04 3 -2.43045199e+03 -4.10603809e+03 -1.02900171e+03 4 1.73478844e+02 -1.94728503e+04 2.50622239e+04 5 7.37161543e+02 -3.31723912e+04 -3.10990281e+04 6 3.18705212e+03 1.55837900e+03 -2.34206596e+03 7 9.48299909e+03 -9.46210739e+03 2.51479839e+03 8 5.15991444e+04 9.82732037e+03 7.51705974e+04 9 -6.98908544e+03 1.81402466e+04 -2.51720793e+04 10 -4.76674685e+04 5.03441736e+04 -1.59872073e+04 11 -1.29082993e+04 2.17426069e+04 4.71944427e+04 12 -1.17790501e+03 8.97562951e+02 -1.47716815e+03 13 9.83633616e+04 1.35529774e+04 -4.54128126e+04 14 9.83860844e+02 3.41559789e+02 -1.02877984e+03 15 9.73601239e+02 -2.61859192e+03 -2.64891031e+03 16 1.04819009e+04 8.91250770e+03 1.37177857e+04 17 -4.98452607e+03 -2.88315911e+03 -2.75829481e+03 18 -3.28672089e+04 -2.82789778e+04 -1.98278381e+04 19 -1.61394922e+04 -5.74253454e+03 1.73973405e+04 20 -2.59738062e+03 4.79311245e+01 3.02685917e+03 21 5.28820048e+03 -4.49316756e+04 -4.21580779e+04 22 1.94658232e+04 4.20073118e+03 -1.53504658e+04 23 6.54113699e+03 -5.73959226e+03 6.24099265e+03 24 -9.64379964e+03 2.40263833e+03 5.23518485e+04 25 -3.51671672e+03 -4.09172093e+03 -4.23226174e+03 26 1.69015457e+04 4.34821912e+03 -1.80782694e+04 27 -3.88050846e+04 6.70271902e+03 4.60515575e+04 28 -1.50035264e+04 2.55140924e+03 2.27711601e+04 29 4.98984882e+04 4.62668684e+04 -3.94749346e+04 30 1.77825305e+03 3.67727383e+03 7.56285554e+02 31 2.55047862e+04 2.21272077e+04 8.76343893e+03 32 -6.62518569e+02 3.52419352e+03 4.48478323e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Md (Configuration in file "config-F-Md.xyz") ----------------------------------------------------------------------------------------------------- Energy = 74448.8178101362 Forces: 1 -2.77806665e+03 -2.44599684e+03 -4.90984494e+03 2 -4.17281093e+03 -4.73081960e+03 -2.35481868e+03 3 5.71342794e+04 -6.19361729e+04 -1.70653042e+04 4 -6.63792926e+04 5.54816358e+04 1.37751192e+04 5 -2.44167713e+03 -3.18965229e+03 -1.41193939e+03 6 3.51658911e+03 1.05031320e+04 -1.05449049e+04 7 1.35645729e+03 -8.95256350e+03 1.05235100e+04 8 2.05395841e+04 5.91632089e+03 -1.98310466e+04 9 -7.57227627e+03 -1.32440949e+03 -7.90437975e+03 10 -9.25744477e+03 1.46047643e+04 -3.81270023e+03 11 1.78238624e+04 -3.15456542e+03 -1.92587414e+03 12 -4.89612787e+03 8.18332037e+03 -1.91484036e+03 13 1.16726700e+04 -7.53993362e+03 -3.26171712e+03 14 1.32980105e+03 6.36543705e+02 -1.60422504e+03 15 2.97826471e+04 -1.03108673e+04 -8.08443894e+03 16 -1.92335817e+04 1.14171743e+04 -6.07375214e+03 17 -3.16772757e+03 -8.68890245e+03 -7.00467605e+03 18 -1.44150887e+04 9.60518703e+03 1.87559802e+04 19 -3.57020668e+03 -6.56266692e+03 1.30906921e+04 20 -2.82679083e+03 9.94540860e+03 8.52081232e+03 21 9.18101905e+03 -9.83529502e+03 -4.90746467e+03 22 2.09293954e+04 -2.50407230e+04 -2.87328728e+04 23 1.58464761e+03 -9.07669517e+02 1.15033377e+03 24 -1.94217582e+04 -1.65858349e+04 1.61235135e+04 25 -9.19237387e+03 -3.50280067e+03 9.97268510e+03 26 1.08026450e+04 4.21313825e+03 -7.75478224e+03 27 6.11314182e+02 -7.90346807e+02 1.39249265e+03 28 -1.28074194e+04 -1.94037188e+02 8.95443605e+03 29 -2.65556616e+04 2.59840413e+02 -1.15954573e+03 30 3.13393722e+04 2.70653058e+04 -4.94723949e+04 31 1.42268614e+04 2.04500870e+04 2.88906783e+04 32 -2.31428403e+04 -2.58860095e+03 5.85812696e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Md (Configuration in file "config-T-Md.xyz") ----------------------------------------------------------------------------------------------------- Energy = 74448.8178101362 Forces: 1 -2.77806665e+03 -2.44599684e+03 -4.90984494e+03 2 -4.17281093e+03 -4.73081960e+03 -2.35481868e+03 3 5.71342794e+04 -6.19361729e+04 -1.70653042e+04 4 -6.63792926e+04 5.54816358e+04 1.37751192e+04 5 -2.44167713e+03 -3.18965229e+03 -1.41193939e+03 6 3.51658911e+03 1.05031320e+04 -1.05449049e+04 7 1.35645729e+03 -8.95256350e+03 1.05235100e+04 8 2.05395841e+04 5.91632089e+03 -1.98310466e+04 9 -7.57227627e+03 -1.32440949e+03 -7.90437975e+03 10 -9.25744477e+03 1.46047643e+04 -3.81270023e+03 11 1.78238624e+04 -3.15456542e+03 -1.92587414e+03 12 -4.89612787e+03 8.18332037e+03 -1.91484036e+03 13 1.16726700e+04 -7.53993362e+03 -3.26171712e+03 14 1.32980105e+03 6.36543705e+02 -1.60422504e+03 15 2.97826471e+04 -1.03108673e+04 -8.08443894e+03 16 -1.92335817e+04 1.14171743e+04 -6.07375214e+03 17 -3.16772757e+03 -8.68890245e+03 -7.00467605e+03 18 -1.44150887e+04 9.60518703e+03 1.87559802e+04 19 -3.57020668e+03 -6.56266692e+03 1.30906921e+04 20 -2.82679083e+03 9.94540860e+03 8.52081232e+03 21 9.18101905e+03 -9.83529502e+03 -4.90746467e+03 22 2.09293954e+04 -2.50407230e+04 -2.87328728e+04 23 1.58464761e+03 -9.07669517e+02 1.15033377e+03 24 -1.94217582e+04 -1.65858349e+04 1.61235135e+04 25 -9.19237387e+03 -3.50280067e+03 9.97268510e+03 26 1.08026450e+04 4.21313825e+03 -7.75478224e+03 27 6.11314182e+02 -7.90346807e+02 1.39249265e+03 28 -1.28074194e+04 -1.94037188e+02 8.95443605e+03 29 -2.65556616e+04 2.59840413e+02 -1.15954573e+03 30 3.13393722e+04 2.70653058e+04 -4.94723949e+04 31 1.42268614e+04 2.04500870e+04 2.88906783e+04 32 -2.31428403e+04 -2.58860095e+03 5.85812696e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Mg (Configuration in file "config-F-Mg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 952.8498720575568 Forces: 1 -2.24041901e+02 -3.62134337e+01 -2.23059437e+02 2 1.43994088e+01 1.92698418e+01 -5.17330470e+01 3 1.57315582e+02 -2.70957801e+02 -2.62108314e+00 4 -2.64609824e+02 7.81581542e+01 -1.57648044e+02 5 -6.96349045e+01 -8.59067061e+01 -2.53096066e+01 6 4.76689484e+01 8.79021698e+01 -4.16884761e+01 7 5.17716564e+01 -2.64307416e+01 3.57586806e+01 8 1.54394046e+02 2.51805117e+02 -2.19405444e+02 9 -2.50235671e+01 2.61377537e+01 -3.22317428e+01 10 3.83411880e+01 2.92981022e+01 -7.21992179e+01 11 -2.41115436e+02 -2.07623347e+02 1.29384731e+02 12 -1.28961951e+02 1.60490626e+01 -4.30800873e+00 13 6.43266489e+01 -4.18267877e+02 -6.65060309e+02 14 3.24007412e+02 1.28339844e+02 -3.23066948e+02 15 1.74595215e+01 -9.89629239e-01 -3.18632218e+00 16 -7.95645483e+01 3.67912452e+02 7.05729302e+02 17 -3.42204317e+02 -2.88728535e+02 5.09408478e+01 18 3.24351842e+02 3.87983394e+02 3.34525915e+02 19 2.74303300e+01 -9.25768293e+01 8.07117761e+01 20 -6.10944816e+01 -2.82880620e+01 4.46638569e+01 21 6.21550269e+01 -2.19446237e+02 1.53271860e+02 22 2.59454889e+02 -1.37743197e+02 -3.87021576e+01 23 2.06138757e+01 -1.54067434e+01 1.11165952e+01 24 1.91029076e+01 -8.96158966e+01 1.72992287e+02 25 -6.01143188e+02 -2.44968732e+02 -5.37749991e+02 26 2.29965104e+02 3.09680374e+02 7.46022145e+01 27 4.38814712e+02 -1.51951212e+02 4.41627882e+02 28 -2.42047372e+01 2.75273605e+02 2.39630447e+02 29 -2.03119271e+02 3.29197716e+02 -9.77871562e+01 30 4.64808059e+01 1.64754021e+01 -6.45478330e+01 31 3.83375598e+02 -3.96347432e+02 5.04929841e+01 32 -4.16711377e+02 3.87979424e+02 3.48554457e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mg (Configuration in file "config-T-Mg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 952.8498720575568 Forces: 1 -2.24041901e+02 -3.62134337e+01 -2.23059437e+02 2 1.43994088e+01 1.92698418e+01 -5.17330470e+01 3 1.57315582e+02 -2.70957801e+02 -2.62108314e+00 4 -2.64609824e+02 7.81581542e+01 -1.57648044e+02 5 -6.96349045e+01 -8.59067061e+01 -2.53096066e+01 6 4.76689484e+01 8.79021698e+01 -4.16884761e+01 7 5.17716564e+01 -2.64307416e+01 3.57586806e+01 8 1.54394046e+02 2.51805117e+02 -2.19405444e+02 9 -2.50235671e+01 2.61377537e+01 -3.22317428e+01 10 3.83411880e+01 2.92981022e+01 -7.21992179e+01 11 -2.41115436e+02 -2.07623347e+02 1.29384731e+02 12 -1.28961951e+02 1.60490626e+01 -4.30800873e+00 13 6.43266489e+01 -4.18267877e+02 -6.65060309e+02 14 3.24007412e+02 1.28339844e+02 -3.23066948e+02 15 1.74595215e+01 -9.89629239e-01 -3.18632218e+00 16 -7.95645483e+01 3.67912452e+02 7.05729302e+02 17 -3.42204317e+02 -2.88728535e+02 5.09408478e+01 18 3.24351842e+02 3.87983394e+02 3.34525915e+02 19 2.74303300e+01 -9.25768293e+01 8.07117761e+01 20 -6.10944816e+01 -2.82880620e+01 4.46638569e+01 21 6.21550269e+01 -2.19446237e+02 1.53271860e+02 22 2.59454889e+02 -1.37743197e+02 -3.87021576e+01 23 2.06138757e+01 -1.54067434e+01 1.11165952e+01 24 1.91029076e+01 -8.96158966e+01 1.72992287e+02 25 -6.01143188e+02 -2.44968732e+02 -5.37749991e+02 26 2.29965104e+02 3.09680374e+02 7.46022145e+01 27 4.38814712e+02 -1.51951212e+02 4.41627882e+02 28 -2.42047372e+01 2.75273605e+02 2.39630447e+02 29 -2.03119271e+02 3.29197716e+02 -9.77871562e+01 30 4.64808059e+01 1.64754021e+01 -6.45478330e+01 31 3.83375598e+02 -3.96347432e+02 5.04929841e+01 32 -4.16711377e+02 3.87979424e+02 3.48554457e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Mn (Configuration in file "config-F-Mn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 4125.892205037264 Forces: 1 -1.23840808e+03 -1.21447907e+02 -1.06752472e+03 2 7.36218203e+02 -1.91611647e+02 -6.18187131e+02 3 1.19568555e+03 -3.14598153e+02 8.08915334e+02 4 -1.06334371e+03 7.15562465e+02 -4.81969058e+02 5 6.96175906e+01 -9.31383365e+00 -7.46972768e+01 6 3.92373785e+01 -9.69560950e+01 -1.08215697e+02 7 4.58343427e+01 -9.68909593e+01 -6.21522696e+01 8 -9.36118349e+01 -6.25110059e+02 -4.81765032e+02 9 -1.53192850e+03 -1.38208714e+03 -3.96893436e+02 10 9.05140350e+02 2.45049210e+03 -8.69004919e+02 11 -1.11608579e+03 -1.26868638e+03 1.43551885e+03 12 -2.37321131e+02 1.48098687e+02 1.54092084e+02 13 5.80251967e+02 -4.38305072e+02 -1.28597714e+03 14 1.17100115e+02 1.01603433e+02 -7.83177396e+01 15 5.25015116e+02 2.05256035e+02 -1.56487190e+02 16 6.04916907e+02 1.33618871e+03 3.03416025e+02 17 -1.41931756e+03 -2.08006041e+03 8.98722330e+02 18 1.62970291e+03 1.53041836e+03 3.27049915e+02 19 -4.99853158e+02 -7.52583632e+02 1.39820695e+02 20 -3.32908876e+02 -5.30565101e+02 3.01447009e+02 21 1.48456902e+02 -1.45374785e+02 6.15173893e+01 22 2.25063739e+02 -4.11323916e+01 2.17516002e+02 23 1.56455426e+01 -5.38192936e+01 6.25980850e+01 24 3.25436995e+02 5.10415642e+02 4.17177951e+01 25 -2.44121490e+02 -3.13318886e+03 -3.65017583e+03 26 -6.04668853e+02 1.53314600e+03 -7.28681642e+02 27 9.70647630e+02 -1.17297972e+03 1.48051233e+03 28 -1.07822357e+03 4.08145747e+03 3.10658269e+03 29 7.84316525e+02 -5.13681785e+02 3.18558407e+02 30 1.43527440e+02 7.21346375e+01 -9.00741487e+01 31 1.12821780e+03 -1.26283298e+03 2.45022892e+02 32 -7.30240456e+02 1.54645265e+03 2.47115390e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mn (Configuration in file "config-T-Mn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 4125.892205037264 Forces: 1 -1.23840808e+03 -1.21447907e+02 -1.06752472e+03 2 7.36218203e+02 -1.91611647e+02 -6.18187131e+02 3 1.19568555e+03 -3.14598153e+02 8.08915334e+02 4 -1.06334371e+03 7.15562465e+02 -4.81969058e+02 5 6.96175906e+01 -9.31383365e+00 -7.46972768e+01 6 3.92373785e+01 -9.69560950e+01 -1.08215697e+02 7 4.58343427e+01 -9.68909593e+01 -6.21522696e+01 8 -9.36118349e+01 -6.25110059e+02 -4.81765032e+02 9 -1.53192850e+03 -1.38208714e+03 -3.96893436e+02 10 9.05140350e+02 2.45049210e+03 -8.69004919e+02 11 -1.11608579e+03 -1.26868638e+03 1.43551885e+03 12 -2.37321131e+02 1.48098687e+02 1.54092084e+02 13 5.80251967e+02 -4.38305072e+02 -1.28597714e+03 14 1.17100115e+02 1.01603433e+02 -7.83177396e+01 15 5.25015116e+02 2.05256035e+02 -1.56487190e+02 16 6.04916907e+02 1.33618871e+03 3.03416025e+02 17 -1.41931756e+03 -2.08006041e+03 8.98722330e+02 18 1.62970291e+03 1.53041836e+03 3.27049915e+02 19 -4.99853158e+02 -7.52583632e+02 1.39820695e+02 20 -3.32908876e+02 -5.30565101e+02 3.01447009e+02 21 1.48456902e+02 -1.45374785e+02 6.15173893e+01 22 2.25063739e+02 -4.11323916e+01 2.17516002e+02 23 1.56455426e+01 -5.38192936e+01 6.25980850e+01 24 3.25436995e+02 5.10415642e+02 4.17177951e+01 25 -2.44121490e+02 -3.13318886e+03 -3.65017583e+03 26 -6.04668853e+02 1.53314600e+03 -7.28681642e+02 27 9.70647630e+02 -1.17297972e+03 1.48051233e+03 28 -1.07822357e+03 4.08145747e+03 3.10658269e+03 29 7.84316525e+02 -5.13681785e+02 3.18558407e+02 30 1.43527440e+02 7.21346375e+01 -9.00741487e+01 31 1.12821780e+03 -1.26283298e+03 2.45022892e+02 32 -7.30240456e+02 1.54645265e+03 2.47115390e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Mo (Configuration in file "config-F-Mo.xyz") ----------------------------------------------------------------------------------------------------- Energy = 298760.48077245266 Forces: 1 -8.70418658e+03 -1.35764472e+04 -1.11615855e+04 2 -5.63455896e+03 9.80170496e+02 -2.29280860e+04 3 5.93967688e+03 -8.22760195e+03 5.17662744e+03 4 -1.15189916e+04 7.24210083e+03 7.14139891e+03 5 -2.18129064e+04 -1.15171282e+04 -2.39295761e+04 6 1.48952554e+04 5.31251475e+04 -4.56240828e+04 7 2.30236024e+04 -5.85042063e+04 5.88860735e+04 8 7.37332414e+04 -8.91057245e+04 2.19477226e+04 9 -2.06201499e+04 -1.24769787e+04 -8.59483485e+03 10 9.56141907e+03 1.39074868e+04 -1.42423161e+04 11 -7.42639054e+04 1.13345926e+05 -6.08656014e+04 12 -5.09735744e+04 6.82280322e+03 -4.60100914e+04 13 -4.08368690e+04 -5.35146246e+04 -7.91861197e+04 14 3.66105502e+04 7.79039401e+04 -5.75189068e+04 15 4.73839620e+04 -2.78538753e+04 6.64601323e+04 16 -2.48716319e+03 6.45350374e+04 4.09640729e+04 17 -3.11638561e+03 -1.01995968e+03 2.71745593e+03 18 -3.73573979e+04 -7.41847964e+04 9.11089453e+04 19 -2.59594215e+05 -4.08135087e+04 2.45410899e+05 20 -6.03876706e+03 -5.18419397e+03 1.31394075e+03 21 2.21144590e+05 -2.34460773e+04 -3.12073494e+05 22 1.07565139e+04 -7.31793338e+03 -1.57760450e+04 23 3.66999588e+04 -3.64979805e+04 5.17645427e+03 24 -4.11666166e+03 9.36856717e+04 7.34923113e+04 25 -5.33052431e+03 -2.64257434e+04 -1.53790637e+04 26 5.78823744e+04 1.21903238e+04 4.94017392e+04 27 5.88509061e+03 2.58622478e+03 4.47121884e+03 28 -6.09849834e+03 2.01436238e+04 1.94433710e+04 29 4.73875655e+03 7.20133510e+03 5.83816518e+03 30 -1.22338189e+05 7.17637868e+05 -4.88139140e+05 31 1.36121381e+05 -7.05545769e+05 4.96863160e+05 32 -3.53342799e+03 3.90488990e+03 5.61525494e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mo (Configuration in file "config-T-Mo.xyz") ----------------------------------------------------------------------------------------------------- Energy = 298760.48077245266 Forces: 1 -8.70418658e+03 -1.35764472e+04 -1.11615855e+04 2 -5.63455896e+03 9.80170496e+02 -2.29280860e+04 3 5.93967688e+03 -8.22760195e+03 5.17662744e+03 4 -1.15189916e+04 7.24210083e+03 7.14139891e+03 5 -2.18129064e+04 -1.15171282e+04 -2.39295761e+04 6 1.48952554e+04 5.31251475e+04 -4.56240828e+04 7 2.30236024e+04 -5.85042063e+04 5.88860735e+04 8 7.37332414e+04 -8.91057245e+04 2.19477226e+04 9 -2.06201499e+04 -1.24769787e+04 -8.59483485e+03 10 9.56141907e+03 1.39074868e+04 -1.42423161e+04 11 -7.42639054e+04 1.13345926e+05 -6.08656014e+04 12 -5.09735744e+04 6.82280322e+03 -4.60100914e+04 13 -4.08368690e+04 -5.35146246e+04 -7.91861197e+04 14 3.66105502e+04 7.79039401e+04 -5.75189068e+04 15 4.73839620e+04 -2.78538753e+04 6.64601323e+04 16 -2.48716319e+03 6.45350374e+04 4.09640729e+04 17 -3.11638561e+03 -1.01995968e+03 2.71745593e+03 18 -3.73573979e+04 -7.41847964e+04 9.11089453e+04 19 -2.59594215e+05 -4.08135087e+04 2.45410899e+05 20 -6.03876706e+03 -5.18419397e+03 1.31394075e+03 21 2.21144590e+05 -2.34460773e+04 -3.12073494e+05 22 1.07565139e+04 -7.31793338e+03 -1.57760450e+04 23 3.66999588e+04 -3.64979805e+04 5.17645427e+03 24 -4.11666166e+03 9.36856717e+04 7.34923113e+04 25 -5.33052431e+03 -2.64257434e+04 -1.53790637e+04 26 5.78823744e+04 1.21903238e+04 4.94017392e+04 27 5.88509061e+03 2.58622478e+03 4.47121884e+03 28 -6.09849834e+03 2.01436238e+04 1.94433710e+04 29 4.73875655e+03 7.20133510e+03 5.83816518e+03 30 -1.22338189e+05 7.17637868e+05 -4.88139140e+05 31 1.36121381e+05 -7.05545769e+05 4.96863160e+05 32 -3.53342799e+03 3.90488990e+03 5.61525494e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Mt (Configuration in file "config-F-Mt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 8006.298909090553 Forces: 1 -6.14011297e+01 -5.74510565e+01 -9.81206766e+01 2 -5.25175393e+02 -9.45903305e+02 -4.39432471e+02 3 -2.55761868e+03 -3.52717928e+03 -1.67636608e+03 4 -3.31012029e+02 -9.96934074e+02 -9.33701399e+02 5 -1.18680668e+03 -6.36651486e+02 -1.86195490e+03 6 1.50922176e+03 -1.70863787e+03 -1.71147598e+03 7 1.12799328e+03 -7.12000550e+02 1.14148403e+03 8 7.43966487e+03 3.18802021e+03 -4.37489725e+03 9 -4.62493913e+03 -1.85680918e+03 -5.18983208e+03 10 8.25277909e+02 1.90167840e+03 -1.22873916e+03 11 5.04179199e+03 -8.15728601e+02 5.30137071e+03 12 -1.85077911e+03 1.30237964e+03 1.61953033e+02 13 -2.03776016e+03 9.61417994e+02 -1.38786945e+03 14 6.49554845e+02 7.40033098e+02 -3.28878563e+02 15 1.68937203e+03 1.50976046e+03 3.04399800e+03 16 -8.08155796e+02 3.00615558e+02 -6.49420669e+02 17 -7.51074468e+02 -8.16688407e+02 2.36258088e+02 18 -6.49801091e+03 1.61352375e+03 5.05735591e+03 19 -1.18921572e+03 -5.51705237e+02 2.00967749e+03 20 -3.24565952e+02 2.55618500e+02 1.51330559e+02 21 2.20229019e+03 -1.80464856e+03 -1.47882277e+03 22 3.69742183e+02 1.21088605e+01 2.68595430e+02 23 2.18570865e+02 -1.12527929e+02 2.15347854e+02 24 4.57783588e+02 -3.45303962e+03 3.87826770e+03 25 -2.18072066e+02 7.37240364e+02 1.13216200e+03 26 3.57645028e+02 5.69189126e+02 2.12577493e+02 27 -2.11725790e+02 -5.19937189e+02 7.38190905e+02 28 -7.86838060e+02 5.15832128e+02 2.66956511e+02 29 -5.17030999e+02 3.82878523e+03 -4.36750307e+03 30 1.02223883e+03 1.75865686e+02 6.08054607e+02 31 4.06652945e+03 -3.17813708e+03 4.96613404e+02 32 -2.49749475e+03 4.08191043e+03 8.06820789e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mt (Configuration in file "config-T-Mt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 8006.298909090553 Forces: 1 -6.14011297e+01 -5.74510565e+01 -9.81206766e+01 2 -5.25175393e+02 -9.45903305e+02 -4.39432471e+02 3 -2.55761868e+03 -3.52717928e+03 -1.67636608e+03 4 -3.31012029e+02 -9.96934074e+02 -9.33701399e+02 5 -1.18680668e+03 -6.36651486e+02 -1.86195490e+03 6 1.50922176e+03 -1.70863787e+03 -1.71147598e+03 7 1.12799328e+03 -7.12000550e+02 1.14148403e+03 8 7.43966487e+03 3.18802021e+03 -4.37489725e+03 9 -4.62493913e+03 -1.85680918e+03 -5.18983208e+03 10 8.25277909e+02 1.90167840e+03 -1.22873916e+03 11 5.04179199e+03 -8.15728601e+02 5.30137071e+03 12 -1.85077911e+03 1.30237964e+03 1.61953033e+02 13 -2.03776016e+03 9.61417994e+02 -1.38786945e+03 14 6.49554845e+02 7.40033098e+02 -3.28878563e+02 15 1.68937203e+03 1.50976046e+03 3.04399800e+03 16 -8.08155796e+02 3.00615558e+02 -6.49420669e+02 17 -7.51074468e+02 -8.16688407e+02 2.36258088e+02 18 -6.49801091e+03 1.61352375e+03 5.05735591e+03 19 -1.18921572e+03 -5.51705237e+02 2.00967749e+03 20 -3.24565952e+02 2.55618500e+02 1.51330559e+02 21 2.20229019e+03 -1.80464856e+03 -1.47882277e+03 22 3.69742183e+02 1.21088605e+01 2.68595430e+02 23 2.18570865e+02 -1.12527929e+02 2.15347854e+02 24 4.57783588e+02 -3.45303962e+03 3.87826770e+03 25 -2.18072066e+02 7.37240364e+02 1.13216200e+03 26 3.57645028e+02 5.69189126e+02 2.12577493e+02 27 -2.11725790e+02 -5.19937189e+02 7.38190905e+02 28 -7.86838060e+02 5.15832128e+02 2.66956511e+02 29 -5.17030999e+02 3.82878523e+03 -4.36750307e+03 30 1.02223883e+03 1.75865686e+02 6.08054607e+02 31 4.06652945e+03 -3.17813708e+03 4.96613404e+02 32 -2.49749475e+03 4.08191043e+03 8.06820789e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = N (Configuration in file "config-F-N.xyz") ----------------------------------------------------------------------------------------------------- Energy = -228.14062962836653 Forces: 1 1.08473796e+01 6.37501194e+00 5.51854488e+00 2 8.67207485e-01 -3.43381284e+00 1.02563456e+01 3 -5.64014260e+00 1.18000378e+01 8.50096092e+00 4 1.45302355e+01 9.20391464e-01 8.20135991e+00 5 3.11052322e+00 1.25523735e+01 5.77404432e+00 6 -1.04092129e+01 -6.63311803e+00 9.42671150e+00 7 -8.62682305e+00 7.54845149e+00 -4.76203453e+00 8 -1.06894582e+00 8.35259366e+00 5.48641425e-01 9 7.39382642e+00 3.11919905e+00 8.76107384e+00 10 -4.66877653e+00 -1.89499240e+01 1.77999889e+01 11 -6.95914732e+00 1.18642736e+01 -3.90390544e+00 12 1.88081899e+01 -2.10205428e+01 2.23675105e+00 13 3.47200120e+00 3.89210975e+00 1.52809139e+01 14 -1.45997006e+01 -1.36122891e+01 1.44613732e+01 15 -2.20370894e+01 8.75118302e+00 6.98879098e+00 16 1.25899567e+01 -1.93967162e+01 4.19086538e+00 17 1.27852369e+01 1.66122987e+01 -1.95560042e+00 18 -6.57344723e+00 -9.62611274e+00 5.46787392e+00 19 3.17820163e+00 1.88813319e+01 -1.76359295e+01 20 1.63252971e+01 -4.94847059e+00 -1.65475266e+01 21 -8.01546879e+00 1.16462294e+01 6.17088587e+00 22 -1.64001186e+01 5.12652103e+00 6.31966004e+00 23 -1.18391252e+01 1.24082455e+01 -8.12161265e+00 24 3.23377585e+00 -1.31101220e+01 -1.37773869e+01 25 1.18964270e+01 4.54370185e+00 -1.23149716e+01 26 2.62456016e+00 -1.25987255e+01 4.20435156e+00 27 -1.63908844e-01 1.61717043e+00 -1.40254281e+01 28 6.69589777e+00 -6.37957031e+00 -5.70067595e+00 29 1.40652850e+01 5.38004967e+00 -9.67531445e+00 30 -1.71286716e+01 -1.56521466e+01 -1.89369040e+00 31 -1.28604436e+01 7.35240089e+00 -1.57672881e+01 32 4.56702073e+00 -1.33820240e+01 -1.40277725e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = N (Configuration in file "config-T-N.xyz") ----------------------------------------------------------------------------------------------------- Energy = -228.14062962836653 Forces: 1 1.08473796e+01 6.37501194e+00 5.51854488e+00 2 8.67207485e-01 -3.43381284e+00 1.02563456e+01 3 -5.64014260e+00 1.18000378e+01 8.50096092e+00 4 1.45302355e+01 9.20391464e-01 8.20135991e+00 5 3.11052322e+00 1.25523735e+01 5.77404432e+00 6 -1.04092129e+01 -6.63311803e+00 9.42671150e+00 7 -8.62682305e+00 7.54845149e+00 -4.76203453e+00 8 -1.06894582e+00 8.35259366e+00 5.48641425e-01 9 7.39382642e+00 3.11919905e+00 8.76107384e+00 10 -4.66877653e+00 -1.89499240e+01 1.77999889e+01 11 -6.95914732e+00 1.18642736e+01 -3.90390544e+00 12 1.88081899e+01 -2.10205428e+01 2.23675105e+00 13 3.47200120e+00 3.89210975e+00 1.52809139e+01 14 -1.45997006e+01 -1.36122891e+01 1.44613732e+01 15 -2.20370894e+01 8.75118302e+00 6.98879098e+00 16 1.25899567e+01 -1.93967162e+01 4.19086538e+00 17 1.27852369e+01 1.66122987e+01 -1.95560042e+00 18 -6.57344723e+00 -9.62611274e+00 5.46787392e+00 19 3.17820163e+00 1.88813319e+01 -1.76359295e+01 20 1.63252971e+01 -4.94847059e+00 -1.65475266e+01 21 -8.01546879e+00 1.16462294e+01 6.17088587e+00 22 -1.64001186e+01 5.12652103e+00 6.31966004e+00 23 -1.18391252e+01 1.24082455e+01 -8.12161265e+00 24 3.23377585e+00 -1.31101220e+01 -1.37773869e+01 25 1.18964270e+01 4.54370185e+00 -1.23149716e+01 26 2.62456016e+00 -1.25987255e+01 4.20435156e+00 27 -1.63908844e-01 1.61717043e+00 -1.40254281e+01 28 6.69589777e+00 -6.37957031e+00 -5.70067595e+00 29 1.40652850e+01 5.38004967e+00 -9.67531445e+00 30 -1.71286716e+01 -1.56521466e+01 -1.89369040e+00 31 -1.28604436e+01 7.35240089e+00 -1.57672881e+01 32 4.56702073e+00 -1.33820240e+01 -1.40277725e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Na (Configuration in file "config-F-Na.xyz") ----------------------------------------------------------------------------------------------------- Energy = 55696.17066367325 Forces: 1 -1.47468613e+02 -1.24365319e+02 -6.25433509e+01 2 1.09054838e+03 -1.81961407e+03 -1.24481075e+03 3 -3.24673700e+04 -1.13337985e+04 -2.40981245e+04 4 -3.87224177e+04 -3.43586441e+04 -4.05188318e+03 5 1.38864705e+03 -1.67121361e+03 -2.17238873e+03 6 2.10364956e+02 5.15020281e+02 -9.57701414e+02 7 1.28838928e+03 -2.71706768e+03 -9.76820726e+02 8 1.04176502e+04 2.16367208e+04 -1.35206950e+04 9 -7.24600172e+03 -3.23158449e+03 -8.75218229e+02 10 3.30357038e+03 6.47266357e+03 -7.54032088e+02 11 3.51361581e+04 3.36151440e+04 -6.43225016e+03 12 -4.93482702e+03 4.84029742e+03 -5.09385502e+03 13 -5.57407163e+03 -6.62459933e+03 -4.77619215e+02 14 7.24699589e+03 6.46850697e+03 -6.29030077e+02 15 8.80892901e+02 -1.14273796e+02 -1.86522866e+02 16 1.88815987e+04 4.98149381e+02 -1.82902153e+04 17 -2.00200011e+03 -1.86848908e+03 -4.49906502e+02 18 1.29947152e+04 5.11221365e+04 -6.34790101e+04 19 2.45674767e+04 -6.80791510e+04 5.80683585e+04 20 -3.70848527e+04 1.76566777e+04 1.73745350e+04 21 2.45697112e+04 -1.52642489e+04 3.42942428e+04 22 5.76256513e+03 6.83479707e+02 -3.32567912e+03 23 4.83275893e+02 -7.74970066e+02 3.29450484e+02 24 -4.74484511e+03 -9.87943965e+02 7.23844791e+03 25 -6.80839699e+03 -1.71957915e+03 2.91480046e+03 26 -2.01682918e+04 7.58984912e+03 1.39214021e+04 27 -8.59701080e+00 -2.88016318e+02 7.23881149e+03 28 -4.69151940e+02 8.70297514e+02 6.21776318e+02 29 6.52849014e+03 -5.80496532e+03 -2.33064924e+03 30 8.09441068e+03 1.29454475e+03 -4.44677244e+03 31 1.35071206e+03 4.03394237e+02 1.01292640e+03 32 -3.81788048e+03 3.11564275e+03 1.08409765e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Na (Configuration in file "config-T-Na.xyz") ----------------------------------------------------------------------------------------------------- Energy = 55696.17066367325 Forces: 1 -1.47468613e+02 -1.24365319e+02 -6.25433509e+01 2 1.09054838e+03 -1.81961407e+03 -1.24481075e+03 3 -3.24673700e+04 -1.13337985e+04 -2.40981245e+04 4 -3.87224177e+04 -3.43586441e+04 -4.05188318e+03 5 1.38864705e+03 -1.67121361e+03 -2.17238873e+03 6 2.10364956e+02 5.15020281e+02 -9.57701414e+02 7 1.28838928e+03 -2.71706768e+03 -9.76820726e+02 8 1.04176502e+04 2.16367208e+04 -1.35206950e+04 9 -7.24600172e+03 -3.23158449e+03 -8.75218229e+02 10 3.30357038e+03 6.47266357e+03 -7.54032088e+02 11 3.51361581e+04 3.36151440e+04 -6.43225016e+03 12 -4.93482702e+03 4.84029742e+03 -5.09385502e+03 13 -5.57407163e+03 -6.62459933e+03 -4.77619215e+02 14 7.24699589e+03 6.46850697e+03 -6.29030077e+02 15 8.80892901e+02 -1.14273796e+02 -1.86522866e+02 16 1.88815987e+04 4.98149381e+02 -1.82902153e+04 17 -2.00200011e+03 -1.86848908e+03 -4.49906502e+02 18 1.29947152e+04 5.11221365e+04 -6.34790101e+04 19 2.45674767e+04 -6.80791510e+04 5.80683585e+04 20 -3.70848527e+04 1.76566777e+04 1.73745350e+04 21 2.45697112e+04 -1.52642489e+04 3.42942428e+04 22 5.76256513e+03 6.83479707e+02 -3.32567912e+03 23 4.83275893e+02 -7.74970066e+02 3.29450484e+02 24 -4.74484511e+03 -9.87943965e+02 7.23844791e+03 25 -6.80839699e+03 -1.71957915e+03 2.91480046e+03 26 -2.01682918e+04 7.58984912e+03 1.39214021e+04 27 -8.59701080e+00 -2.88016318e+02 7.23881149e+03 28 -4.69151940e+02 8.70297514e+02 6.21776318e+02 29 6.52849014e+03 -5.80496532e+03 -2.33064924e+03 30 8.09441068e+03 1.29454475e+03 -4.44677244e+03 31 1.35071206e+03 4.03394237e+02 1.01292640e+03 32 -3.81788048e+03 3.11564275e+03 1.08409765e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Nb (Configuration in file "config-F-Nb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 287425.29314173915 Forces: 1 -9.73576214e+03 -7.18998602e+03 -6.83985091e+03 2 -2.09795949e+04 3.13011915e+03 -3.52288179e+04 3 -4.08339861e+04 -2.32771439e+04 3.57154914e+04 4 -1.31371977e+04 -5.89009182e+03 1.23180360e+03 5 2.92909607e+04 -2.69439560e+04 -6.76764741e+04 6 1.19420104e+04 6.80163226e+03 -5.59947961e+03 7 3.63097539e+04 -4.02711321e+04 -3.14061698e+04 8 1.95489096e+04 3.38290711e+04 4.13933145e+04 9 -8.68341783e+04 -6.75995977e+04 -5.17111911e+04 10 8.05573038e+04 1.20293256e+05 -1.66924914e+04 11 1.05645330e+04 -3.41151917e+04 5.21893794e+04 12 -1.66246926e+04 9.84825819e+03 1.18871905e+04 13 -5.60928628e+04 -5.65123089e+04 -2.14815475e+04 14 7.86150022e+04 5.65446789e+04 -7.96110127e+03 15 2.19317402e+04 8.02160581e+04 -7.40904601e+04 16 -1.78926223e+04 2.96077574e+04 -3.01030197e+04 17 -3.85012633e+04 -1.30560493e+05 -1.10905453e+05 18 -1.71505027e+05 4.77957264e+04 -2.04921143e+05 19 -4.39147330e+04 -5.26654059e+04 5.46972750e+04 20 7.80820349e+03 1.03774382e+05 1.35094503e+05 21 1.39085776e+04 -2.60034303e+04 -1.13883538e+04 22 3.90073617e+03 -5.82761657e+04 9.73905299e+04 23 3.34977791e+03 -1.93144260e+03 2.91702975e+03 24 1.97569654e+05 1.80835694e+03 1.90979460e+05 25 -1.03384325e+05 8.72684683e+03 -1.13856536e+05 26 -9.32336178e+03 9.98902971e+03 -5.00902906e+03 27 1.15213515e+05 -2.31836950e+04 1.07146038e+05 28 -3.44113696e+04 5.08270847e+04 1.27258290e+04 29 -5.73018380e+03 -5.81581490e+04 -3.20847371e+04 30 5.63506376e+04 5.02073543e+04 -2.00126602e+04 31 2.48183748e+04 -4.06834302e+04 2.67048751e+04 32 -4.27785287e+04 3.98620078e+04 7.68957970e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Nb (Configuration in file "config-T-Nb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 287425.29314173915 Forces: 1 -9.73576214e+03 -7.18998602e+03 -6.83985091e+03 2 -2.09795949e+04 3.13011915e+03 -3.52288179e+04 3 -4.08339861e+04 -2.32771439e+04 3.57154914e+04 4 -1.31371977e+04 -5.89009182e+03 1.23180360e+03 5 2.92909607e+04 -2.69439560e+04 -6.76764741e+04 6 1.19420104e+04 6.80163226e+03 -5.59947961e+03 7 3.63097539e+04 -4.02711321e+04 -3.14061698e+04 8 1.95489096e+04 3.38290711e+04 4.13933145e+04 9 -8.68341783e+04 -6.75995977e+04 -5.17111911e+04 10 8.05573038e+04 1.20293256e+05 -1.66924914e+04 11 1.05645330e+04 -3.41151917e+04 5.21893794e+04 12 -1.66246926e+04 9.84825819e+03 1.18871905e+04 13 -5.60928628e+04 -5.65123089e+04 -2.14815475e+04 14 7.86150022e+04 5.65446789e+04 -7.96110127e+03 15 2.19317402e+04 8.02160581e+04 -7.40904601e+04 16 -1.78926223e+04 2.96077574e+04 -3.01030197e+04 17 -3.85012633e+04 -1.30560493e+05 -1.10905453e+05 18 -1.71505027e+05 4.77957264e+04 -2.04921143e+05 19 -4.39147330e+04 -5.26654059e+04 5.46972750e+04 20 7.80820349e+03 1.03774382e+05 1.35094503e+05 21 1.39085776e+04 -2.60034303e+04 -1.13883538e+04 22 3.90073617e+03 -5.82761657e+04 9.73905299e+04 23 3.34977791e+03 -1.93144260e+03 2.91702975e+03 24 1.97569654e+05 1.80835694e+03 1.90979460e+05 25 -1.03384325e+05 8.72684683e+03 -1.13856536e+05 26 -9.32336178e+03 9.98902971e+03 -5.00902906e+03 27 1.15213515e+05 -2.31836950e+04 1.07146038e+05 28 -3.44113696e+04 5.08270847e+04 1.27258290e+04 29 -5.73018380e+03 -5.81581490e+04 -3.20847371e+04 30 5.63506376e+04 5.02073543e+04 -2.00126602e+04 31 2.48183748e+04 -4.06834302e+04 2.67048751e+04 32 -4.27785287e+04 3.98620078e+04 7.68957970e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Nd (Configuration in file "config-F-Nd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 605526.7803703443 Forces: 1 -1.31487031e+05 -3.13870337e+04 -6.37821642e+04 2 -2.35981742e+05 1.10403268e+05 -2.42641042e+05 3 5.75235182e+04 -1.11415058e+05 9.15590652e+04 4 -2.51879830e+04 3.83576242e+04 -2.55831781e+04 5 -1.24301153e+04 -1.29592328e+05 -1.53291042e+05 6 2.72926554e+04 5.41891129e+04 -6.20596334e+04 7 7.01152347e+04 -7.91397647e+04 7.91186081e+04 8 2.44904516e+05 1.07487020e+05 2.82772048e+05 9 -8.47549112e+04 -7.23757740e+04 -1.23449128e+02 10 2.43479206e+04 9.49076511e+04 -6.42054747e+04 11 -8.40349255e+04 -1.18596400e+05 3.21593576e+04 12 -4.06954109e+04 5.22471180e+04 -5.40474667e+04 13 3.74989652e+04 -2.31798997e+05 -2.07410482e+05 14 1.56832137e+04 1.26858286e+04 -1.86749823e+04 15 2.42673545e+04 -8.04177221e+04 -6.77157113e+04 16 1.02636973e+05 3.37392965e+05 1.57245940e+05 17 -1.77921840e+04 -4.71593913e+04 3.28008182e+04 18 -9.62997391e+04 7.89761057e+04 -1.83206044e+04 19 -1.55264190e+05 -1.78464022e+05 6.83500526e+04 20 -6.23734443e+04 -1.10569718e+05 5.22281893e+04 21 6.28474023e+04 -2.83026663e+05 -1.75966220e+05 22 9.55115087e+04 7.77704200e+04 -1.73005279e+04 23 1.92987120e+04 -2.12467863e+04 2.90360004e+04 24 8.14200912e+04 3.06780728e+05 1.74633311e+05 25 -2.70118602e+05 -1.54908003e+05 -1.22996114e+05 26 1.90717282e+05 2.70363429e+05 -7.54199337e+04 27 1.79780866e+05 -6.18911470e+04 2.20046503e+05 28 -4.78046801e+04 6.32705062e+04 4.45145937e+04 29 -5.22550413e+04 -5.89175434e+04 -3.78822717e+04 30 3.61550751e+04 1.17580450e+05 6.03664845e+04 31 4.35939009e+04 7.02457571e+03 4.16658163e+04 32 2.88481094e+03 4.14695481e+04 4.09235098e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Nd (Configuration in file "config-T-Nd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 605526.7803703443 Forces: 1 -1.31487031e+05 -3.13870337e+04 -6.37821642e+04 2 -2.35981742e+05 1.10403268e+05 -2.42641042e+05 3 5.75235182e+04 -1.11415058e+05 9.15590652e+04 4 -2.51879830e+04 3.83576242e+04 -2.55831781e+04 5 -1.24301153e+04 -1.29592328e+05 -1.53291042e+05 6 2.72926554e+04 5.41891129e+04 -6.20596334e+04 7 7.01152347e+04 -7.91397647e+04 7.91186081e+04 8 2.44904516e+05 1.07487020e+05 2.82772048e+05 9 -8.47549112e+04 -7.23757740e+04 -1.23449128e+02 10 2.43479206e+04 9.49076511e+04 -6.42054747e+04 11 -8.40349255e+04 -1.18596400e+05 3.21593576e+04 12 -4.06954109e+04 5.22471180e+04 -5.40474667e+04 13 3.74989652e+04 -2.31798997e+05 -2.07410482e+05 14 1.56832137e+04 1.26858286e+04 -1.86749823e+04 15 2.42673545e+04 -8.04177221e+04 -6.77157113e+04 16 1.02636973e+05 3.37392965e+05 1.57245940e+05 17 -1.77921840e+04 -4.71593913e+04 3.28008182e+04 18 -9.62997391e+04 7.89761057e+04 -1.83206044e+04 19 -1.55264190e+05 -1.78464022e+05 6.83500526e+04 20 -6.23734443e+04 -1.10569718e+05 5.22281893e+04 21 6.28474023e+04 -2.83026663e+05 -1.75966220e+05 22 9.55115087e+04 7.77704200e+04 -1.73005279e+04 23 1.92987120e+04 -2.12467863e+04 2.90360004e+04 24 8.14200912e+04 3.06780728e+05 1.74633311e+05 25 -2.70118602e+05 -1.54908003e+05 -1.22996114e+05 26 1.90717282e+05 2.70363429e+05 -7.54199337e+04 27 1.79780866e+05 -6.18911470e+04 2.20046503e+05 28 -4.78046801e+04 6.32705062e+04 4.45145937e+04 29 -5.22550413e+04 -5.89175434e+04 -3.78822717e+04 30 3.61550751e+04 1.17580450e+05 6.03664845e+04 31 4.35939009e+04 7.02457571e+03 4.16658163e+04 32 2.88481094e+03 4.14695481e+04 4.09235098e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ne (Configuration in file "config-F-Ne.xyz") ----------------------------------------------------------------------------------------------------- Energy = -0.053194440671380586 Forces: 1 3.45049569e-03 2.92276431e-03 1.62835788e-03 2 -1.72839916e-01 2.23945265e-01 -8.61466220e-02 3 -2.25526305e-02 -9.59072161e-02 -1.59592745e-02 4 1.35303989e-02 1.09732016e-03 4.83063550e-03 5 1.76324818e-01 -2.23245645e-01 1.00541341e-01 6 -8.78995497e-03 -6.43975521e-04 8.87025456e-03 7 -1.46111998e-02 1.05625397e-02 1.08444901e-03 8 3.32678832e-02 2.37362797e-02 -2.73477781e-02 9 6.88929072e-03 -1.68975184e-03 1.29661314e-02 10 -6.68075203e-01 -1.00999794e-01 -4.30584378e-01 11 7.11214693e-03 -1.62268448e-03 1.78106024e-03 12 1.11475116e-02 -7.57071802e-03 3.23654080e-04 13 5.07827121e-03 -1.39408652e-02 1.15316697e-02 14 -3.15596232e-03 -2.60841107e-03 3.79495343e-03 15 -1.31901666e-02 5.89152658e-04 4.71737176e-03 16 6.50655893e-01 9.42928622e-02 4.41898696e-01 17 9.46177702e-03 1.00374676e-02 4.25999913e-04 18 -6.67550471e-03 9.17946458e-02 4.77086065e-02 19 2.73132516e-03 8.56442324e-03 -6.68839092e-03 20 7.31472605e-03 4.87358326e-04 -1.05584573e-02 21 -3.21736305e-03 1.28433403e-02 -4.50843264e-03 22 -8.79394206e-03 2.91352629e-03 -3.15952280e-03 23 -6.74181771e-03 3.94541957e-03 -7.08310133e-03 24 -4.69107178e-03 3.69343375e-04 -9.87505842e-03 25 -1.54560197e-02 -8.01985680e-03 -2.63470328e-02 26 2.39887449e-03 -1.17534619e-02 -2.06468638e-03 27 1.71654821e-04 -2.41860201e-02 7.57667432e-03 28 1.15968584e-02 -6.58590188e-03 -6.47993619e-03 29 -2.70343369e-01 -7.13707888e-02 -2.29309257e-01 30 -6.83108239e-02 4.78875186e-01 -2.59371177e-01 31 3.29709125e-01 -4.20681913e-01 4.75677855e-01 32 1.66038947e-02 2.38501090e-02 1.25394862e-04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ne (Configuration in file "config-T-Ne.xyz") ----------------------------------------------------------------------------------------------------- Energy = -0.053194440671380586 Forces: 1 3.45049569e-03 2.92276431e-03 1.62835788e-03 2 -1.72839916e-01 2.23945265e-01 -8.61466220e-02 3 -2.25526305e-02 -9.59072161e-02 -1.59592745e-02 4 1.35303989e-02 1.09732016e-03 4.83063550e-03 5 1.76324818e-01 -2.23245645e-01 1.00541341e-01 6 -8.78995497e-03 -6.43975521e-04 8.87025456e-03 7 -1.46111998e-02 1.05625397e-02 1.08444901e-03 8 3.32678832e-02 2.37362797e-02 -2.73477781e-02 9 6.88929072e-03 -1.68975184e-03 1.29661314e-02 10 -6.68075203e-01 -1.00999794e-01 -4.30584378e-01 11 7.11214693e-03 -1.62268448e-03 1.78106024e-03 12 1.11475116e-02 -7.57071802e-03 3.23654080e-04 13 5.07827121e-03 -1.39408652e-02 1.15316697e-02 14 -3.15596232e-03 -2.60841107e-03 3.79495343e-03 15 -1.31901666e-02 5.89152658e-04 4.71737176e-03 16 6.50655893e-01 9.42928622e-02 4.41898696e-01 17 9.46177702e-03 1.00374676e-02 4.25999913e-04 18 -6.67550471e-03 9.17946458e-02 4.77086065e-02 19 2.73132516e-03 8.56442324e-03 -6.68839092e-03 20 7.31472605e-03 4.87358326e-04 -1.05584573e-02 21 -3.21736305e-03 1.28433403e-02 -4.50843264e-03 22 -8.79394206e-03 2.91352629e-03 -3.15952280e-03 23 -6.74181771e-03 3.94541957e-03 -7.08310133e-03 24 -4.69107178e-03 3.69343375e-04 -9.87505842e-03 25 -1.54560197e-02 -8.01985680e-03 -2.63470328e-02 26 2.39887449e-03 -1.17534619e-02 -2.06468638e-03 27 1.71654821e-04 -2.41860201e-02 7.57667432e-03 28 1.15968584e-02 -6.58590188e-03 -6.47993619e-03 29 -2.70343369e-01 -7.13707888e-02 -2.29309257e-01 30 -6.83108239e-02 4.78875186e-01 -2.59371177e-01 31 3.29709125e-01 -4.20681913e-01 4.75677855e-01 32 1.66038947e-02 2.38501090e-02 1.25394862e-04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Nh (Configuration in file "config-F-Nh.xyz") ----------------------------------------------------------------------------------------------------- Energy = 5216.704478848192 Forces: 1 -3.29733806e+01 -8.45362265e+00 -4.00033894e+01 2 -8.71630871e+02 -1.69444476e+03 -5.63047421e+02 3 3.16898900e+02 -8.90698295e+01 -2.09361179e+02 4 -8.90828894e+01 -5.68599549e+03 -4.24141702e+03 5 4.98071902e+01 -1.12554774e+02 -7.00219732e+01 6 2.01921219e+02 -5.68268877e+01 -1.65166605e+02 7 1.43365890e+02 -1.60170545e+02 2.76913191e+01 8 -7.98117686e+01 2.49901515e+02 -1.22063595e+02 9 -6.89372733e+03 2.01012641e+03 -7.49641349e+03 10 8.76754962e+01 1.25594378e+02 -1.24322237e+02 11 7.22781409e+03 -8.73785563e+02 7.63374087e+03 12 -1.56660368e+02 3.83122457e+02 6.50795933e+01 13 9.17534093e+02 9.72634438e+02 -4.15030090e+02 14 2.39212157e+02 7.88497754e+02 -9.76983058e+02 15 5.90273022e+02 -1.34254598e+03 8.34285356e+02 16 -9.86896532e+02 7.16744782e+02 -3.46056940e+02 17 -4.14557375e+02 -3.20635126e+02 4.14259970e+02 18 8.88398523e+02 -1.33748457e+03 -2.19311104e+03 19 -8.96381924e+01 -1.79397082e+02 9.13664599e+01 20 -7.82231522e+03 -3.91603569e+03 6.91208626e+02 21 -4.68663495e+00 -2.53339331e+02 2.24423791e+02 22 7.02442785e+01 -1.29396203e+02 -1.48036700e+02 23 4.96674405e+01 -4.33482699e+01 2.75604348e+01 24 4.64267788e+02 -3.12618300e+01 2.52528417e+02 25 -8.81343806e+02 5.19205392e+03 4.55438252e+03 26 -1.23991828e+03 1.27200938e+03 2.53410737e+02 27 6.40637953e+03 5.34613718e+03 1.42410455e+03 28 -7.63504956e+01 4.72531432e+01 6.48563971e+01 29 1.38482996e+03 -1.20729513e+03 -2.81240754e+02 30 5.11844235e+02 1.39169707e+02 5.52556483e+02 31 5.36206055e+01 1.59382159e+02 1.99934469e+02 32 3.58387375e+01 3.94134529e+01 8.08854987e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Nh (Configuration in file "config-T-Nh.xyz") ----------------------------------------------------------------------------------------------------- Energy = 5216.704478848192 Forces: 1 -3.29733806e+01 -8.45362265e+00 -4.00033894e+01 2 -8.71630871e+02 -1.69444476e+03 -5.63047421e+02 3 3.16898900e+02 -8.90698295e+01 -2.09361179e+02 4 -8.90828894e+01 -5.68599549e+03 -4.24141702e+03 5 4.98071902e+01 -1.12554774e+02 -7.00219732e+01 6 2.01921219e+02 -5.68268877e+01 -1.65166605e+02 7 1.43365890e+02 -1.60170545e+02 2.76913191e+01 8 -7.98117686e+01 2.49901515e+02 -1.22063595e+02 9 -6.89372733e+03 2.01012641e+03 -7.49641349e+03 10 8.76754962e+01 1.25594378e+02 -1.24322237e+02 11 7.22781409e+03 -8.73785563e+02 7.63374087e+03 12 -1.56660368e+02 3.83122457e+02 6.50795933e+01 13 9.17534093e+02 9.72634438e+02 -4.15030090e+02 14 2.39212157e+02 7.88497754e+02 -9.76983058e+02 15 5.90273022e+02 -1.34254598e+03 8.34285356e+02 16 -9.86896532e+02 7.16744782e+02 -3.46056940e+02 17 -4.14557375e+02 -3.20635126e+02 4.14259970e+02 18 8.88398523e+02 -1.33748457e+03 -2.19311104e+03 19 -8.96381924e+01 -1.79397082e+02 9.13664599e+01 20 -7.82231522e+03 -3.91603569e+03 6.91208626e+02 21 -4.68663495e+00 -2.53339331e+02 2.24423791e+02 22 7.02442785e+01 -1.29396203e+02 -1.48036700e+02 23 4.96674405e+01 -4.33482699e+01 2.75604348e+01 24 4.64267788e+02 -3.12618300e+01 2.52528417e+02 25 -8.81343806e+02 5.19205392e+03 4.55438252e+03 26 -1.23991828e+03 1.27200938e+03 2.53410737e+02 27 6.40637953e+03 5.34613718e+03 1.42410455e+03 28 -7.63504956e+01 4.72531432e+01 6.48563971e+01 29 1.38482996e+03 -1.20729513e+03 -2.81240754e+02 30 5.11844235e+02 1.39169707e+02 5.52556483e+02 31 5.36206055e+01 1.59382159e+02 1.99934469e+02 32 3.58387375e+01 3.94134529e+01 8.08854987e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ni (Configuration in file "config-F-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6788.901205896412 Forces: 1 -1.50047490e+03 -1.32368855e+03 6.20518809e+01 2 1.09128504e+03 1.11466559e+03 -1.10825270e+03 3 -1.35917186e+04 -1.90477224e+04 6.11974378e+03 4 -1.07510481e+02 1.09037730e+02 2.35985474e+02 5 -7.66110013e+02 -1.35271922e+02 -1.46218552e+03 6 1.61960569e+02 -2.48497053e+02 -2.57401458e+02 7 9.31773869e+02 -2.13268978e+02 1.18666698e+03 8 1.47468167e+04 1.81036314e+04 -6.73885411e+03 9 -2.04477437e+02 2.43302303e+02 -1.32958039e+02 10 -5.55264931e+00 1.28124077e+02 -1.81401904e+02 11 1.32826687e+02 -7.09077536e+02 -2.69847015e+02 12 -4.45438754e+02 3.62644240e+02 3.40623554e+01 13 -2.85193089e+03 -1.22932157e+03 -2.50479628e+03 14 1.73723121e+03 1.92156903e+03 -1.74846299e+02 15 1.37414418e+03 -7.05544917e+02 2.49982552e+03 16 -1.07420693e+02 4.76053474e+02 3.74951103e+02 17 -1.30984711e+02 -1.79082360e+02 -1.93413369e+02 18 -2.12928394e+03 -3.68606308e+02 1.17716166e+03 19 8.75083896e+02 -6.23881964e+02 3.29740185e+02 20 -7.89754058e+02 1.08726974e+02 4.10071329e+02 21 -3.63366170e+03 -7.96221235e+02 -2.88445762e+03 22 1.23724360e+03 3.21857724e+03 -4.06913083e+03 23 3.13240603e+03 -3.36207520e+03 6.07068095e+03 24 -8.55956332e+02 -1.00324004e+03 1.56814603e+03 25 -1.63195227e+02 4.85677047e+02 -5.49406342e+02 26 1.47457512e+02 3.44857527e+02 1.27986858e+02 27 -6.05519311e+02 3.50788748e+01 2.57019932e+02 28 -1.85284405e+02 2.17988391e+02 3.16360361e+02 29 1.27832378e+03 1.67786931e+03 -4.93733072e+02 30 1.73170424e+01 2.14598719e+01 -7.88631516e+00 31 1.04120199e+03 1.04964334e+03 1.39013610e+02 32 1.69201968e+02 3.26593615e+02 1.19102865e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6788.901205896412 Forces: 1 -1.50047490e+03 -1.32368855e+03 6.20518809e+01 2 1.09128504e+03 1.11466559e+03 -1.10825270e+03 3 -1.35917186e+04 -1.90477224e+04 6.11974378e+03 4 -1.07510481e+02 1.09037730e+02 2.35985474e+02 5 -7.66110013e+02 -1.35271922e+02 -1.46218552e+03 6 1.61960569e+02 -2.48497053e+02 -2.57401458e+02 7 9.31773869e+02 -2.13268978e+02 1.18666698e+03 8 1.47468167e+04 1.81036314e+04 -6.73885411e+03 9 -2.04477437e+02 2.43302303e+02 -1.32958039e+02 10 -5.55264931e+00 1.28124077e+02 -1.81401904e+02 11 1.32826687e+02 -7.09077536e+02 -2.69847015e+02 12 -4.45438754e+02 3.62644240e+02 3.40623554e+01 13 -2.85193089e+03 -1.22932157e+03 -2.50479628e+03 14 1.73723121e+03 1.92156903e+03 -1.74846299e+02 15 1.37414418e+03 -7.05544917e+02 2.49982552e+03 16 -1.07420693e+02 4.76053474e+02 3.74951103e+02 17 -1.30984711e+02 -1.79082360e+02 -1.93413369e+02 18 -2.12928394e+03 -3.68606308e+02 1.17716166e+03 19 8.75083896e+02 -6.23881964e+02 3.29740185e+02 20 -7.89754058e+02 1.08726974e+02 4.10071329e+02 21 -3.63366170e+03 -7.96221235e+02 -2.88445762e+03 22 1.23724360e+03 3.21857724e+03 -4.06913083e+03 23 3.13240603e+03 -3.36207520e+03 6.07068095e+03 24 -8.55956332e+02 -1.00324004e+03 1.56814603e+03 25 -1.63195227e+02 4.85677047e+02 -5.49406342e+02 26 1.47457512e+02 3.44857527e+02 1.27986858e+02 27 -6.05519311e+02 3.50788748e+01 2.57019932e+02 28 -1.85284405e+02 2.17988391e+02 3.16360361e+02 29 1.27832378e+03 1.67786931e+03 -4.93733072e+02 30 1.73170424e+01 2.14598719e+01 -7.88631516e+00 31 1.04120199e+03 1.04964334e+03 1.39013610e+02 32 1.69201968e+02 3.26593615e+02 1.19102865e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = No (Configuration in file "config-F-No.xyz") ----------------------------------------------------------------------------------------------------- Energy = 18876.64041693857 Forces: 1 -1.07570857e+03 -2.97306394e+02 -1.35172816e+03 2 -5.11854858e+03 -9.00564679e+03 -3.11906543e+03 3 1.07322381e+03 -9.43993488e+02 5.41533714e+02 4 -2.97410397e+02 -1.07138458e+03 -5.40211801e+02 5 -1.15798607e+03 -5.33298774e+02 -1.40295210e+03 6 4.34184555e+02 -1.62396536e+03 -1.50345927e+03 7 1.46884040e+03 -6.54700156e+01 1.06381880e+03 8 3.51752405e+03 -2.64704552e+03 2.59913228e+03 9 -3.04338131e+03 9.53561994e+02 -1.97568983e+03 10 -1.98905243e+03 3.55858026e+03 -7.27557930e+02 11 -2.88279996e+03 1.71196321e+03 2.51105410e+03 12 -4.71912458e+02 1.38823525e+03 7.10186896e+02 13 8.72065207e+03 3.40455807e+03 -2.89384646e+03 14 1.34877479e+02 5.12509466e+03 -5.00030334e+03 15 2.64947684e+02 -3.64340689e+03 5.81641497e+03 16 1.74289744e+03 4.14270658e+03 -2.26268426e+03 17 -1.77715856e+03 -1.31786508e+03 -4.99439834e+02 18 7.50136482e+02 2.24993831e+03 -1.35133547e+03 19 -1.33162335e+01 -2.39915521e+03 1.86243967e+03 20 -3.82333232e+02 6.40594030e+02 1.20061554e+03 21 -1.26415782e+04 -5.47348538e+03 -1.39431059e+04 22 2.25978580e+03 -2.09902191e+03 -1.04848108e+03 23 1.30435895e+04 3.78837303e+03 1.47454494e+04 24 7.98627129e+03 -6.42235776e+03 1.77680071e+03 25 -7.57111760e+02 9.95655889e+02 1.31241971e+03 26 -4.36691167e+03 2.89168727e+02 -5.21141516e+03 27 -9.86155091e+03 3.26734952e+03 1.95916692e+02 28 -2.24155847e+03 3.97131563e+02 1.77468051e+03 29 -7.70684130e+03 -6.62783332e+03 1.96279430e+02 30 6.65595688e+03 8.72771530e+03 -5.14823380e+02 31 1.53182664e+03 1.04786680e+02 1.83631024e+03 32 6.20044601e+03 3.42582338e+03 5.20304674e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = No (Configuration in file "config-T-No.xyz") ----------------------------------------------------------------------------------------------------- Energy = 18876.64041693857 Forces: 1 -1.07570857e+03 -2.97306394e+02 -1.35172816e+03 2 -5.11854858e+03 -9.00564679e+03 -3.11906543e+03 3 1.07322381e+03 -9.43993488e+02 5.41533714e+02 4 -2.97410397e+02 -1.07138458e+03 -5.40211801e+02 5 -1.15798607e+03 -5.33298774e+02 -1.40295210e+03 6 4.34184555e+02 -1.62396536e+03 -1.50345927e+03 7 1.46884040e+03 -6.54700156e+01 1.06381880e+03 8 3.51752405e+03 -2.64704552e+03 2.59913228e+03 9 -3.04338131e+03 9.53561994e+02 -1.97568983e+03 10 -1.98905243e+03 3.55858026e+03 -7.27557930e+02 11 -2.88279996e+03 1.71196321e+03 2.51105410e+03 12 -4.71912458e+02 1.38823525e+03 7.10186896e+02 13 8.72065207e+03 3.40455807e+03 -2.89384646e+03 14 1.34877479e+02 5.12509466e+03 -5.00030334e+03 15 2.64947684e+02 -3.64340689e+03 5.81641497e+03 16 1.74289744e+03 4.14270658e+03 -2.26268426e+03 17 -1.77715856e+03 -1.31786508e+03 -4.99439834e+02 18 7.50136482e+02 2.24993831e+03 -1.35133547e+03 19 -1.33162335e+01 -2.39915521e+03 1.86243967e+03 20 -3.82333232e+02 6.40594030e+02 1.20061554e+03 21 -1.26415782e+04 -5.47348538e+03 -1.39431059e+04 22 2.25978580e+03 -2.09902191e+03 -1.04848108e+03 23 1.30435895e+04 3.78837303e+03 1.47454494e+04 24 7.98627129e+03 -6.42235776e+03 1.77680071e+03 25 -7.57111760e+02 9.95655889e+02 1.31241971e+03 26 -4.36691167e+03 2.89168727e+02 -5.21141516e+03 27 -9.86155091e+03 3.26734952e+03 1.95916692e+02 28 -2.24155847e+03 3.97131563e+02 1.77468051e+03 29 -7.70684130e+03 -6.62783332e+03 1.96279430e+02 30 6.65595688e+03 8.72771530e+03 -5.14823380e+02 31 1.53182664e+03 1.04786680e+02 1.83631024e+03 32 6.20044601e+03 3.42582338e+03 5.20304674e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Np (Configuration in file "config-F-Np.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1577662.4111547987 Forces: 1 -2.02226619e+05 -1.50407935e+05 -5.91884692e+04 2 2.00759692e+05 1.07956478e+05 -9.23090648e+04 3 6.24705015e+05 -8.26783785e+05 -1.10519471e+05 4 -7.60740906e+05 6.89529917e+05 5.87389830e+04 5 -8.82206307e+05 -9.30115635e+05 1.90087531e+05 6 9.30680008e+05 7.95510605e+05 -3.39137646e+05 7 4.92489097e+05 -4.84324315e+04 -2.52556419e+05 8 1.41452452e+05 -1.61849066e+05 5.76467709e+04 9 -1.01408985e+05 6.53917194e+04 -9.97396711e+04 10 1.02026159e+04 1.94285043e+04 -3.47177681e+04 11 -1.51576964e+05 1.07533242e+05 -6.20774352e+04 12 -1.91646265e+04 1.01452319e+05 -2.88770190e+04 13 -2.02381715e+04 1.10836568e+05 -1.94150428e+05 14 1.23361525e+04 3.43814193e+05 -2.43184085e+05 15 9.70571106e+04 -3.33509701e+05 1.92244722e+05 16 -8.98762216e+04 6.50507923e+04 -6.82265664e+04 17 -1.79017697e+06 -5.59747136e+05 -1.81880315e+06 18 -1.12831659e+05 1.04087190e+04 1.32703063e+05 19 2.13480319e+06 4.35758414e+04 1.78703659e+06 20 -4.20856120e+05 4.44473713e+05 1.59644058e+05 21 -3.31611781e+05 -1.71292609e+05 2.42487119e+05 22 6.54809505e+04 4.39190918e+05 -5.19128383e+05 23 1.30680884e+05 -4.53008409e+05 4.25391586e+05 24 -1.87079066e+05 -1.33345577e+05 2.06651339e+05 25 -5.38860629e+04 -6.89011859e+04 5.64195745e+04 26 -1.75421564e+05 7.00660309e+04 -1.58961582e+05 27 -1.18834645e+05 2.99933603e+04 4.85764797e+04 28 -6.53214966e+03 2.24356741e+04 2.79943599e+04 29 2.14604881e+05 2.10341667e+05 1.75266979e+05 30 1.02601963e+05 1.07596662e+04 4.81542630e+04 31 1.48895290e+05 1.03985820e+05 5.35756706e+04 32 1.17919520e+05 4.56577221e+04 2.18958069e+05 MONOATOMIC STRUCTURE (pbc=True)-- Species = Np (Configuration in file "config-T-Np.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1577662.4111547987 Forces: 1 -2.02226619e+05 -1.50407935e+05 -5.91884692e+04 2 2.00759692e+05 1.07956478e+05 -9.23090648e+04 3 6.24705015e+05 -8.26783785e+05 -1.10519471e+05 4 -7.60740906e+05 6.89529917e+05 5.87389830e+04 5 -8.82206307e+05 -9.30115635e+05 1.90087531e+05 6 9.30680008e+05 7.95510605e+05 -3.39137646e+05 7 4.92489097e+05 -4.84324315e+04 -2.52556419e+05 8 1.41452452e+05 -1.61849066e+05 5.76467709e+04 9 -1.01408985e+05 6.53917194e+04 -9.97396711e+04 10 1.02026159e+04 1.94285043e+04 -3.47177681e+04 11 -1.51576964e+05 1.07533242e+05 -6.20774352e+04 12 -1.91646265e+04 1.01452319e+05 -2.88770190e+04 13 -2.02381715e+04 1.10836568e+05 -1.94150428e+05 14 1.23361525e+04 3.43814193e+05 -2.43184085e+05 15 9.70571106e+04 -3.33509701e+05 1.92244722e+05 16 -8.98762216e+04 6.50507923e+04 -6.82265664e+04 17 -1.79017697e+06 -5.59747136e+05 -1.81880315e+06 18 -1.12831659e+05 1.04087190e+04 1.32703063e+05 19 2.13480319e+06 4.35758414e+04 1.78703659e+06 20 -4.20856120e+05 4.44473713e+05 1.59644058e+05 21 -3.31611781e+05 -1.71292609e+05 2.42487119e+05 22 6.54809505e+04 4.39190918e+05 -5.19128383e+05 23 1.30680884e+05 -4.53008409e+05 4.25391586e+05 24 -1.87079066e+05 -1.33345577e+05 2.06651339e+05 25 -5.38860629e+04 -6.89011859e+04 5.64195745e+04 26 -1.75421564e+05 7.00660309e+04 -1.58961582e+05 27 -1.18834645e+05 2.99933603e+04 4.85764797e+04 28 -6.53214966e+03 2.24356741e+04 2.79943599e+04 29 2.14604881e+05 2.10341667e+05 1.75266979e+05 30 1.02601963e+05 1.07596662e+04 4.81542630e+04 31 1.48895290e+05 1.03985820e+05 5.35756706e+04 32 1.17919520e+05 4.56577221e+04 2.18958069e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = O (Configuration in file "config-F-O.xyz") ----------------------------------------------------------------------------------------------------- Energy = -83.28933453246943 Forces: 1 3.84380174e+00 4.37888626e+00 2.89717620e+00 2 -2.25709325e+00 -3.33642975e+00 3.69656378e+00 3 5.00794304e+00 2.87922226e+00 -5.68435980e+00 4 3.84344926e+00 -1.57579641e+00 -1.70961428e+00 5 -7.06624947e+00 1.84287265e+00 7.15402331e+00 6 -9.36495987e-01 1.15465948e+00 2.70515631e+00 7 -4.33012290e+00 5.03346946e+00 5.03068192e+00 8 -1.31911148e+00 6.06271475e+00 6.36514733e+00 9 3.70744601e+00 2.10146721e+00 4.74248930e+00 10 3.53956453e+00 -8.04769585e+00 4.81433393e+00 11 1.03959098e+01 3.36076381e+00 2.19387049e+00 12 3.68017846e+00 -5.35373506e+00 -6.97520473e-01 13 -1.79857815e+00 7.38015149e+00 9.35532009e+00 14 -3.64957632e+00 -4.00292087e+00 4.14214507e+00 15 -3.99098211e+00 1.46726987e+00 -1.25014748e+00 16 -6.68505135e+00 -1.06988822e+01 -4.51537003e+00 17 3.18310260e+00 2.41565652e+00 7.44858296e-01 18 2.33063902e+00 5.42722814e+00 4.61115322e+00 19 -8.09741138e-01 2.79516588e+00 -3.70724520e+00 20 7.30603990e+00 3.42428291e+00 -5.71546926e+00 21 2.19306981e+00 4.52825960e+00 -1.68246562e+00 22 -5.08632062e+00 -3.34204417e+00 -5.38846630e+00 23 -1.09251611e+00 1.16560104e+00 -1.67161373e+00 24 -4.64896665e+00 7.78505871e+00 -5.15903218e+00 25 5.59124755e+00 1.80508048e+00 1.33066228e+00 26 1.68572602e+00 -5.30482477e+00 3.06702351e+00 27 2.07450327e+00 -6.24704278e+00 -6.67742520e+00 28 2.92678308e+00 -4.14304464e+00 -4.75828685e+00 29 -5.94532209e+00 -4.39768503e+00 -4.33771288e+00 30 -2.02708650e+00 -2.84604122e+00 -1.56466118e+00 31 -5.17762889e+00 -1.44954724e+00 -2.98999390e+00 32 -4.48856106e+00 -4.26212055e+00 -5.34122067e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = O (Configuration in file "config-T-O.xyz") ----------------------------------------------------------------------------------------------------- Energy = -83.28933453246943 Forces: 1 3.84380174e+00 4.37888626e+00 2.89717620e+00 2 -2.25709325e+00 -3.33642975e+00 3.69656378e+00 3 5.00794304e+00 2.87922226e+00 -5.68435980e+00 4 3.84344926e+00 -1.57579641e+00 -1.70961428e+00 5 -7.06624947e+00 1.84287265e+00 7.15402331e+00 6 -9.36495987e-01 1.15465948e+00 2.70515631e+00 7 -4.33012290e+00 5.03346946e+00 5.03068192e+00 8 -1.31911148e+00 6.06271475e+00 6.36514733e+00 9 3.70744601e+00 2.10146721e+00 4.74248930e+00 10 3.53956453e+00 -8.04769585e+00 4.81433393e+00 11 1.03959098e+01 3.36076381e+00 2.19387049e+00 12 3.68017846e+00 -5.35373506e+00 -6.97520473e-01 13 -1.79857815e+00 7.38015149e+00 9.35532009e+00 14 -3.64957632e+00 -4.00292087e+00 4.14214507e+00 15 -3.99098211e+00 1.46726987e+00 -1.25014748e+00 16 -6.68505135e+00 -1.06988822e+01 -4.51537003e+00 17 3.18310260e+00 2.41565652e+00 7.44858296e-01 18 2.33063902e+00 5.42722814e+00 4.61115322e+00 19 -8.09741138e-01 2.79516588e+00 -3.70724520e+00 20 7.30603990e+00 3.42428291e+00 -5.71546926e+00 21 2.19306981e+00 4.52825960e+00 -1.68246562e+00 22 -5.08632062e+00 -3.34204417e+00 -5.38846630e+00 23 -1.09251611e+00 1.16560104e+00 -1.67161373e+00 24 -4.64896665e+00 7.78505871e+00 -5.15903218e+00 25 5.59124755e+00 1.80508048e+00 1.33066228e+00 26 1.68572602e+00 -5.30482477e+00 3.06702351e+00 27 2.07450327e+00 -6.24704278e+00 -6.67742520e+00 28 2.92678308e+00 -4.14304464e+00 -4.75828685e+00 29 -5.94532209e+00 -4.39768503e+00 -4.33771288e+00 30 -2.02708650e+00 -2.84604122e+00 -1.56466118e+00 31 -5.17762889e+00 -1.44954724e+00 -2.98999390e+00 32 -4.48856106e+00 -4.26212055e+00 -5.34122067e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Og (Configuration in file "config-F-Og.xyz") ----------------------------------------------------------------------------------------------------- Energy = 698.6508421941255 Forces: 1 -7.40099998e+01 -1.69009139e+01 -4.58734890e+01 2 -1.30688141e+00 4.33960547e+01 -4.18709181e+01 3 -5.74263745e+01 -3.74425280e+01 1.43865313e+02 4 -2.10038480e+02 -2.63394862e+01 -1.80724016e+02 5 1.07524044e+02 -5.18762087e+01 -1.04133359e+02 6 2.53690428e+01 1.39372736e+01 -2.25590838e+01 7 1.55807214e+02 -7.45725875e+01 -1.13206960e+02 8 -1.51278468e+02 7.23031134e+01 -1.49540590e+02 9 -1.03028454e+02 -1.09311074e+02 -4.97409370e+01 10 9.43822498e+01 1.20427920e+02 -1.07274861e+02 11 -1.17729490e+02 -1.34444974e+02 5.73489189e+01 12 -7.16616365e+01 3.32882872e+01 7.29043038e+01 13 7.23666136e+01 -1.17742310e+02 -1.54571334e+02 14 1.37836823e+01 3.96329379e+01 -4.09067721e+01 15 7.36230945e+01 -5.87805861e+01 -1.62599384e+02 16 2.97735368e+02 1.94097930e+02 -2.58390374e+02 17 -1.45652082e+02 -4.70758867e+01 -1.08808135e+02 18 3.66576246e+02 -2.19767077e+02 4.31926222e+01 19 8.67194079e+01 -4.22019202e+01 1.26494262e+02 20 -5.81348228e+01 -4.42747686e+01 6.06751097e+01 21 -1.01975525e+02 -9.21494024e+01 1.28211874e+02 22 1.35044076e+02 -3.41734006e+01 1.21479122e+02 23 6.40041269e+01 -3.20366809e+01 3.34604904e+01 24 1.22037027e+01 5.69543956e+01 6.24253844e+01 25 -2.84309317e+02 2.70350390e+02 -1.09383066e+02 26 -2.36719106e+02 6.44959110e+01 3.68139967e+02 27 1.12027430e+02 6.43174790e+01 1.95846504e+02 28 -1.00024697e+01 2.73626567e+01 1.91394529e+01 29 -4.18453966e+02 -3.89090506e+02 -1.98924550e+01 30 4.07393335e+02 4.73677341e+02 9.78198749e+01 31 1.96012130e+01 -2.49408401e+00 3.08543198e+01 32 -2.43377312e+00 5.64327035e+01 1.07618215e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Og (Configuration in file "config-T-Og.xyz") ----------------------------------------------------------------------------------------------------- Energy = 698.6508421941255 Forces: 1 -7.40099998e+01 -1.69009139e+01 -4.58734890e+01 2 -1.30688141e+00 4.33960547e+01 -4.18709181e+01 3 -5.74263745e+01 -3.74425280e+01 1.43865313e+02 4 -2.10038480e+02 -2.63394862e+01 -1.80724016e+02 5 1.07524044e+02 -5.18762087e+01 -1.04133359e+02 6 2.53690428e+01 1.39372736e+01 -2.25590838e+01 7 1.55807214e+02 -7.45725875e+01 -1.13206960e+02 8 -1.51278468e+02 7.23031134e+01 -1.49540590e+02 9 -1.03028454e+02 -1.09311074e+02 -4.97409370e+01 10 9.43822498e+01 1.20427920e+02 -1.07274861e+02 11 -1.17729490e+02 -1.34444974e+02 5.73489189e+01 12 -7.16616365e+01 3.32882872e+01 7.29043038e+01 13 7.23666136e+01 -1.17742310e+02 -1.54571334e+02 14 1.37836823e+01 3.96329379e+01 -4.09067721e+01 15 7.36230945e+01 -5.87805861e+01 -1.62599384e+02 16 2.97735368e+02 1.94097930e+02 -2.58390374e+02 17 -1.45652082e+02 -4.70758867e+01 -1.08808135e+02 18 3.66576246e+02 -2.19767077e+02 4.31926222e+01 19 8.67194079e+01 -4.22019202e+01 1.26494262e+02 20 -5.81348228e+01 -4.42747686e+01 6.06751097e+01 21 -1.01975525e+02 -9.21494024e+01 1.28211874e+02 22 1.35044076e+02 -3.41734006e+01 1.21479122e+02 23 6.40041269e+01 -3.20366809e+01 3.34604904e+01 24 1.22037027e+01 5.69543956e+01 6.24253844e+01 25 -2.84309317e+02 2.70350390e+02 -1.09383066e+02 26 -2.36719106e+02 6.44959110e+01 3.68139967e+02 27 1.12027430e+02 6.43174790e+01 1.95846504e+02 28 -1.00024697e+01 2.73626567e+01 1.91394529e+01 29 -4.18453966e+02 -3.89090506e+02 -1.98924550e+01 30 4.07393335e+02 4.73677341e+02 9.78198749e+01 31 1.96012130e+01 -2.49408401e+00 3.08543198e+01 32 -2.43377312e+00 5.64327035e+01 1.07618215e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Os (Configuration in file "config-F-Os.xyz") ----------------------------------------------------------------------------------------------------- Energy = 53954.15372913791 Forces: 1 -5.18807737e+04 -6.98373534e+03 -2.95917215e+04 2 1.49624460e+04 1.77530184e+04 -9.14707649e+03 3 3.55245169e+04 -1.15722811e+04 3.45634430e+04 4 -4.56535018e+03 -1.33826052e+04 -3.75296847e+03 5 2.72492425e+03 -3.34915132e+03 -1.63814319e+03 6 5.15625302e+03 -2.92739346e+03 -2.01597081e+03 7 6.02776571e+02 -8.74861584e+02 4.36724263e+02 8 -2.22556983e+03 -1.63352442e+03 -7.18257470e+01 9 -1.40598220e+04 7.24594045e+02 -1.40580178e+04 10 3.98363077e+03 1.56703445e+03 -5.99856683e+03 11 1.58406273e+04 1.93363831e+03 1.04462780e+04 12 -4.63056225e+03 2.82784647e+03 5.71889386e+03 13 -2.79710963e+03 2.45256477e+03 -3.57882795e+03 14 5.98385898e+02 2.72893171e+02 -4.74297817e+02 15 1.15042268e+04 -1.39278874e+03 -1.16125149e+04 16 -4.84134567e+03 8.17127274e+03 -1.85502363e+01 17 -7.22660740e+03 -3.42012659e+03 -4.72512074e+03 18 -1.35648931e+04 8.73368361e+03 -1.89705244e+04 19 4.15310959e+04 -4.05540802e+04 1.03089679e+04 20 -4.19266890e+04 3.65739563e+04 5.69608806e+03 21 -1.65967860e+04 -1.59745642e+04 -1.72469441e+04 22 6.11141448e+03 -5.93471510e+03 4.02174043e+03 23 2.42711355e+04 -1.33349435e+03 1.31140837e+04 24 1.02914754e+04 1.06629379e+04 1.90658310e+04 25 -3.78052460e+03 7.51443199e+03 4.98810323e+03 26 9.31325155e+03 6.92618479e+03 -1.13075663e+04 27 -2.90246181e+03 -7.15811371e+03 3.40499676e+03 28 -1.21907468e+04 3.09202446e+01 1.04730120e+04 29 -7.46821523e+03 1.78975886e+03 4.40900217e+03 30 1.43145709e+03 1.25158862e+04 -8.77154859e+03 31 1.59040077e+03 -8.82463782e+03 1.26792908e+04 32 5.21943878e+03 4.86545092e+03 3.65373060e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Os (Configuration in file "config-T-Os.xyz") ----------------------------------------------------------------------------------------------------- Energy = 53954.15372913791 Forces: 1 -5.18807737e+04 -6.98373534e+03 -2.95917215e+04 2 1.49624460e+04 1.77530184e+04 -9.14707649e+03 3 3.55245169e+04 -1.15722811e+04 3.45634430e+04 4 -4.56535018e+03 -1.33826052e+04 -3.75296847e+03 5 2.72492425e+03 -3.34915132e+03 -1.63814319e+03 6 5.15625302e+03 -2.92739346e+03 -2.01597081e+03 7 6.02776571e+02 -8.74861584e+02 4.36724263e+02 8 -2.22556983e+03 -1.63352442e+03 -7.18257470e+01 9 -1.40598220e+04 7.24594045e+02 -1.40580178e+04 10 3.98363077e+03 1.56703445e+03 -5.99856683e+03 11 1.58406273e+04 1.93363831e+03 1.04462780e+04 12 -4.63056225e+03 2.82784647e+03 5.71889386e+03 13 -2.79710963e+03 2.45256477e+03 -3.57882795e+03 14 5.98385898e+02 2.72893171e+02 -4.74297817e+02 15 1.15042268e+04 -1.39278874e+03 -1.16125149e+04 16 -4.84134567e+03 8.17127274e+03 -1.85502363e+01 17 -7.22660740e+03 -3.42012659e+03 -4.72512074e+03 18 -1.35648931e+04 8.73368361e+03 -1.89705244e+04 19 4.15310959e+04 -4.05540802e+04 1.03089679e+04 20 -4.19266890e+04 3.65739563e+04 5.69608806e+03 21 -1.65967860e+04 -1.59745642e+04 -1.72469441e+04 22 6.11141448e+03 -5.93471510e+03 4.02174043e+03 23 2.42711355e+04 -1.33349435e+03 1.31140837e+04 24 1.02914754e+04 1.06629379e+04 1.90658310e+04 25 -3.78052460e+03 7.51443199e+03 4.98810323e+03 26 9.31325155e+03 6.92618479e+03 -1.13075663e+04 27 -2.90246181e+03 -7.15811371e+03 3.40499676e+03 28 -1.21907468e+04 3.09202446e+01 1.04730120e+04 29 -7.46821523e+03 1.78975886e+03 4.40900217e+03 30 1.43145709e+03 1.25158862e+04 -8.77154859e+03 31 1.59040077e+03 -8.82463782e+03 1.26792908e+04 32 5.21943878e+03 4.86545092e+03 3.65373060e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = P (Configuration in file "config-F-P.xyz") ----------------------------------------------------------------------------------------------------- Energy = 713.3972330762031 Forces: 1 1.16367957e+01 9.25981842e+00 7.54912965e+00 2 -5.35915316e+02 1.30390847e+02 -2.95646851e+00 3 1.31262058e+00 9.30961178e+00 1.86445781e+01 4 2.06508547e+01 -4.50805055e+00 7.17292409e+00 5 1.98352772e+02 -6.20446076e+02 -2.88077170e+02 6 5.31519756e+02 6.52328217e+01 -6.23826489e+02 7 4.28367490e+02 -4.48507214e+02 8.30489095e+01 8 -7.80197415e+02 4.94662966e+02 7.83410306e+02 9 -7.00944182e+01 -1.29395136e+02 -3.83343224e+01 10 6.42773004e-01 2.22563063e+02 -2.92774087e+01 11 -2.46339156e+02 -2.05348492e+02 -3.04678243e+02 12 -4.58971141e+01 3.27649978e+01 5.54009317e+01 13 2.25024376e+02 1.31581069e+02 -7.85363962e+01 14 2.70418389e+02 5.61181637e+01 -2.63280879e+02 15 2.67891270e+00 4.12738955e+01 1.42355785e+02 16 -2.73423370e+02 7.13021859e+01 1.11873636e+02 17 1.12848520e+01 -2.12498117e+02 -1.86716582e+02 18 -1.34723130e+03 -1.22291643e+02 -1.52348392e+03 19 -1.14422760e+02 7.12814494e-01 1.66713807e+02 20 2.43602280e+01 2.13524939e+02 1.89050271e+02 21 9.23900319e+01 -6.57180040e+00 -1.79269368e+02 22 -4.56392188e+00 3.83721549e+01 5.60944666e+01 23 -1.41937851e+01 1.06684935e+01 -1.06135818e+01 24 1.35653513e+03 6.78779703e+00 1.52410183e+03 25 2.98429042e-01 3.38277648e+01 -2.46337218e+01 26 -7.33746673e+01 1.49731690e+02 1.31340808e+02 27 -4.08744660e+03 -2.96292859e+03 -1.15834908e+03 28 -7.05220364e+01 3.31375294e+01 7.61440104e+00 29 1.67695257e+02 -1.33699352e+02 2.79285510e+02 30 1.48335524e+02 9.40086006e+01 2.47473368e+01 31 6.52793136e+01 1.90167167e+01 -1.09021203e+01 32 4.10683834e+03 2.98194653e+03 1.13453112e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = P (Configuration in file "config-T-P.xyz") ----------------------------------------------------------------------------------------------------- Energy = 713.3972330762031 Forces: 1 1.16367957e+01 9.25981842e+00 7.54912965e+00 2 -5.35915316e+02 1.30390847e+02 -2.95646851e+00 3 1.31262058e+00 9.30961178e+00 1.86445781e+01 4 2.06508547e+01 -4.50805055e+00 7.17292409e+00 5 1.98352772e+02 -6.20446076e+02 -2.88077170e+02 6 5.31519756e+02 6.52328217e+01 -6.23826489e+02 7 4.28367490e+02 -4.48507214e+02 8.30489095e+01 8 -7.80197415e+02 4.94662966e+02 7.83410306e+02 9 -7.00944182e+01 -1.29395136e+02 -3.83343224e+01 10 6.42773004e-01 2.22563063e+02 -2.92774087e+01 11 -2.46339156e+02 -2.05348492e+02 -3.04678243e+02 12 -4.58971141e+01 3.27649978e+01 5.54009317e+01 13 2.25024376e+02 1.31581069e+02 -7.85363962e+01 14 2.70418389e+02 5.61181637e+01 -2.63280879e+02 15 2.67891270e+00 4.12738955e+01 1.42355785e+02 16 -2.73423370e+02 7.13021859e+01 1.11873636e+02 17 1.12848520e+01 -2.12498117e+02 -1.86716582e+02 18 -1.34723130e+03 -1.22291643e+02 -1.52348392e+03 19 -1.14422760e+02 7.12814494e-01 1.66713807e+02 20 2.43602280e+01 2.13524939e+02 1.89050271e+02 21 9.23900319e+01 -6.57180040e+00 -1.79269368e+02 22 -4.56392188e+00 3.83721549e+01 5.60944666e+01 23 -1.41937851e+01 1.06684935e+01 -1.06135818e+01 24 1.35653513e+03 6.78779703e+00 1.52410183e+03 25 2.98429042e-01 3.38277648e+01 -2.46337218e+01 26 -7.33746673e+01 1.49731690e+02 1.31340808e+02 27 -4.08744660e+03 -2.96292859e+03 -1.15834908e+03 28 -7.05220364e+01 3.31375294e+01 7.61440104e+00 29 1.67695257e+02 -1.33699352e+02 2.79285510e+02 30 1.48335524e+02 9.40086006e+01 2.47473368e+01 31 6.52793136e+01 1.90167167e+01 -1.09021203e+01 32 4.10683834e+03 2.98194653e+03 1.13453112e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pa (Configuration in file "config-F-Pa.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1063016.4228315344 Forces: 1 -2.63827144e+05 -2.47928674e+05 -5.20425071e+04 2 -4.64889228e+05 7.93405467e+05 1.45595324e+05 3 1.42524198e+04 -8.64077193e+04 -4.17716639e+04 4 -3.55545398e+04 -6.15185711e+04 8.29489584e+04 5 6.31316296e+05 -7.41734584e+05 -1.53167622e+05 6 2.79781833e+04 -3.16763668e+04 -2.76586756e+04 7 4.90704146e+03 -2.06495085e+04 -1.27437282e+04 8 4.05983629e+05 -2.49607969e+05 -2.33748038e+05 9 -5.56047473e+03 8.26159188e+04 -7.32402909e+04 10 -7.22645081e+05 -1.80932113e+05 -9.20930314e+05 11 -1.61758826e+05 2.09146295e+05 -4.49613605e+04 12 -7.04913989e+04 1.71482823e+04 -1.03834305e+05 13 1.21107661e+05 9.61427313e+04 -8.31063726e+04 14 1.60568090e+04 3.69379058e+04 -5.01062729e+04 15 7.99366990e+03 -4.30014255e+03 6.00008966e+04 16 6.93476699e+05 2.85922811e+05 9.14502684e+05 17 -4.71964613e+05 -5.13797775e+05 -8.59011297e+05 18 -2.46343012e+05 3.62816902e+04 2.20262732e+05 19 4.47397004e+05 -2.02919587e+05 3.54655343e+05 20 -5.73111074e+04 6.50632865e+05 5.73071060e+05 21 -4.54279038e+05 -6.21452811e+04 -4.54788938e+05 22 3.41480275e+04 1.87017002e+04 6.83809536e+03 23 4.62724155e+05 1.27703551e+04 4.58052826e+05 24 -8.36019104e+03 -3.53998470e+04 8.95574954e+04 25 -7.01002623e+04 -9.93293421e+04 -5.64331006e+04 26 1.83083165e+05 7.81399090e+04 -7.19405544e+04 27 2.44861023e+05 -2.65468285e+05 4.31028165e+04 28 -3.16041778e+05 2.80879222e+05 2.01254054e+05 29 1.30897935e+04 1.75703740e+05 6.13947793e+04 30 1.09906507e+04 2.98380474e+04 -1.41992249e+04 31 6.94599422e+04 -5.22127591e+04 2.30006410e+04 32 -3.96994748e+04 5.17615833e+04 1.94465616e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pa (Configuration in file "config-T-Pa.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1063016.4228315344 Forces: 1 -2.63827144e+05 -2.47928674e+05 -5.20425071e+04 2 -4.64889228e+05 7.93405467e+05 1.45595324e+05 3 1.42524198e+04 -8.64077193e+04 -4.17716639e+04 4 -3.55545398e+04 -6.15185711e+04 8.29489584e+04 5 6.31316296e+05 -7.41734584e+05 -1.53167622e+05 6 2.79781833e+04 -3.16763668e+04 -2.76586756e+04 7 4.90704146e+03 -2.06495085e+04 -1.27437282e+04 8 4.05983629e+05 -2.49607969e+05 -2.33748038e+05 9 -5.56047473e+03 8.26159188e+04 -7.32402909e+04 10 -7.22645081e+05 -1.80932113e+05 -9.20930314e+05 11 -1.61758826e+05 2.09146295e+05 -4.49613605e+04 12 -7.04913989e+04 1.71482823e+04 -1.03834305e+05 13 1.21107661e+05 9.61427313e+04 -8.31063726e+04 14 1.60568090e+04 3.69379058e+04 -5.01062729e+04 15 7.99366990e+03 -4.30014255e+03 6.00008966e+04 16 6.93476699e+05 2.85922811e+05 9.14502684e+05 17 -4.71964613e+05 -5.13797775e+05 -8.59011297e+05 18 -2.46343012e+05 3.62816902e+04 2.20262732e+05 19 4.47397004e+05 -2.02919587e+05 3.54655343e+05 20 -5.73111074e+04 6.50632865e+05 5.73071060e+05 21 -4.54279038e+05 -6.21452811e+04 -4.54788938e+05 22 3.41480275e+04 1.87017002e+04 6.83809536e+03 23 4.62724155e+05 1.27703551e+04 4.58052826e+05 24 -8.36019104e+03 -3.53998470e+04 8.95574954e+04 25 -7.01002623e+04 -9.93293421e+04 -5.64331006e+04 26 1.83083165e+05 7.81399090e+04 -7.19405544e+04 27 2.44861023e+05 -2.65468285e+05 4.31028165e+04 28 -3.16041778e+05 2.80879222e+05 2.01254054e+05 29 1.30897935e+04 1.75703740e+05 6.13947793e+04 30 1.09906507e+04 2.98380474e+04 -1.41992249e+04 31 6.94599422e+04 -5.22127591e+04 2.30006410e+04 32 -3.96994748e+04 5.17615833e+04 1.94465616e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pb (Configuration in file "config-F-Pb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 15662.944774685555 Forces: 1 -9.52363666e+02 -5.17619659e+03 -1.94409745e+03 2 7.18988547e+03 1.11897504e+03 -4.28394029e+03 3 -8.42126754e+03 -9.01737264e+03 7.86480900e+01 4 -5.38626792e+03 1.82697524e+03 6.22554220e+03 5 2.64709628e+03 -7.72880081e+02 -5.01516586e+03 6 2.25027069e+03 -4.03117755e+03 -3.56479505e+03 7 1.19778316e+03 -9.56293883e+02 1.10536270e+03 8 1.18855060e+04 1.01122866e+04 -4.10660141e+03 9 -1.74663437e+03 2.24280307e+03 -7.91885473e+02 10 6.59114764e+01 2.15006289e+02 -2.34557433e+02 11 5.90140641e+03 -1.24701740e+03 -7.10398616e+03 12 -1.33476652e+03 1.90380254e+03 -1.50488442e+03 13 -3.10597243e+03 2.30836687e+03 -8.22205348e+02 14 3.11616229e+02 2.43632210e+02 -3.25144772e+02 15 1.30654220e+03 2.35753152e+03 3.24285609e+03 16 -3.96456624e+03 3.06876916e+02 -4.00361621e+03 17 -3.95515947e+02 -2.85754756e+02 -1.59168266e+02 18 -7.93187252e+03 1.13682665e+03 6.32180322e+03 19 2.11524823e+02 -3.33071655e+02 4.48136102e+02 20 -2.73424002e+02 6.89533815e+01 6.56247718e+01 21 9.77044603e+02 -2.32250989e+03 2.17335548e+03 22 4.49634130e+01 2.97849997e+03 -3.10119183e+03 23 5.04498413e+02 -3.56638251e+03 2.75500925e+03 24 -1.46101129e+03 -1.18728937e+04 1.34029842e+04 25 -5.69605689e+03 -2.11020144e+03 8.23391793e+03 26 3.75239994e+03 1.94344095e+03 -3.14990234e+03 27 -1.98096098e+03 1.49139508e+03 9.23189778e+02 28 -3.21042543e+03 9.20063035e+01 3.64242874e+03 29 3.19317194e+03 9.28261054e+03 -1.40741801e+04 30 4.58070872e+03 8.15672549e+02 3.44249575e+03 31 4.07613211e+02 3.23823255e+02 6.19685079e+02 32 -5.66837236e+02 9.22267081e+02 1.50428303e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pb (Configuration in file "config-T-Pb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 15662.944774685555 Forces: 1 -9.52363666e+02 -5.17619659e+03 -1.94409745e+03 2 7.18988547e+03 1.11897504e+03 -4.28394029e+03 3 -8.42126754e+03 -9.01737264e+03 7.86480900e+01 4 -5.38626792e+03 1.82697524e+03 6.22554220e+03 5 2.64709628e+03 -7.72880081e+02 -5.01516586e+03 6 2.25027069e+03 -4.03117755e+03 -3.56479505e+03 7 1.19778316e+03 -9.56293883e+02 1.10536270e+03 8 1.18855060e+04 1.01122866e+04 -4.10660141e+03 9 -1.74663437e+03 2.24280307e+03 -7.91885473e+02 10 6.59114764e+01 2.15006289e+02 -2.34557433e+02 11 5.90140641e+03 -1.24701740e+03 -7.10398616e+03 12 -1.33476652e+03 1.90380254e+03 -1.50488442e+03 13 -3.10597243e+03 2.30836687e+03 -8.22205348e+02 14 3.11616229e+02 2.43632210e+02 -3.25144772e+02 15 1.30654220e+03 2.35753152e+03 3.24285609e+03 16 -3.96456624e+03 3.06876916e+02 -4.00361621e+03 17 -3.95515947e+02 -2.85754756e+02 -1.59168266e+02 18 -7.93187252e+03 1.13682665e+03 6.32180322e+03 19 2.11524823e+02 -3.33071655e+02 4.48136102e+02 20 -2.73424002e+02 6.89533815e+01 6.56247718e+01 21 9.77044603e+02 -2.32250989e+03 2.17335548e+03 22 4.49634130e+01 2.97849997e+03 -3.10119183e+03 23 5.04498413e+02 -3.56638251e+03 2.75500925e+03 24 -1.46101129e+03 -1.18728937e+04 1.34029842e+04 25 -5.69605689e+03 -2.11020144e+03 8.23391793e+03 26 3.75239994e+03 1.94344095e+03 -3.14990234e+03 27 -1.98096098e+03 1.49139508e+03 9.23189778e+02 28 -3.21042543e+03 9.20063035e+01 3.64242874e+03 29 3.19317194e+03 9.28261054e+03 -1.40741801e+04 30 4.58070872e+03 8.15672549e+02 3.44249575e+03 31 4.07613211e+02 3.23823255e+02 6.19685079e+02 32 -5.66837236e+02 9.22267081e+02 1.50428303e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pd (Configuration in file "config-F-Pd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6228.109958332118 Forces: 1 -1.23168924e+02 -3.21816813e+02 -3.73679988e+02 2 -2.39524821e+02 -4.98099733e+02 -8.72645824e+02 3 -1.90322782e+03 -2.15393791e+03 -3.35340676e+03 4 -4.68896601e+02 -2.39482093e+02 3.55250299e+02 5 -2.98673519e+03 -7.64510541e+02 -1.76616605e+03 6 1.16071105e+03 6.18217346e+02 -5.06262763e+02 7 2.42837755e+03 -6.11978940e+02 1.83688465e+03 8 2.26749039e+03 -3.24600075e+03 -2.34395655e+03 9 -2.23811014e+02 1.60803962e+02 -4.72476212e+02 10 -1.95445913e+02 4.46293655e+02 -6.42879113e+02 11 -2.02277873e+03 2.27602940e+03 1.32112393e+02 12 -1.52322197e+03 7.69870451e+02 -1.85738655e+03 13 -4.97189330e+01 4.09352109e+02 -3.17182511e+02 14 1.18212819e+03 2.29764357e+02 -1.18514005e+03 15 4.58676382e+03 1.50417499e+03 -3.22553157e+03 16 -8.14842360e+02 1.69109917e+02 1.31775799e+03 17 -2.37465978e+02 -2.59311719e+02 -5.31615496e+01 18 -2.17920108e+03 1.97782718e+03 4.06307130e+03 19 -6.34454225e+01 -8.73971163e+02 1.42101267e+02 20 -6.55006569e+02 1.63536053e+02 1.26565150e+02 21 2.08113399e+03 -9.74665708e+02 1.62046130e+03 22 5.34321335e+02 -2.11174675e+03 1.26333828e+02 23 9.29345729e+01 -2.11192836e+02 1.50773898e+02 24 4.63269952e+02 1.14504111e+02 1.62218346e+02 25 -9.65185327e+02 -1.91517120e+03 -2.21496234e+02 26 2.50288814e+03 9.15797433e+02 1.25932876e+03 27 1.23677911e+02 4.81895298e+02 1.25274009e+02 28 -4.52197172e+02 7.27050950e+02 1.13360463e+03 29 -2.72326865e+03 2.10946861e+03 3.04795268e+03 30 1.99036404e+02 3.50894249e+01 5.83648588e+01 31 2.37620532e+02 1.00604170e+03 1.42863503e+03 32 -3.32113523e+01 6.70592174e+01 1.04681327e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pd (Configuration in file "config-T-Pd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6228.109958332118 Forces: 1 -1.23168924e+02 -3.21816813e+02 -3.73679988e+02 2 -2.39524821e+02 -4.98099733e+02 -8.72645824e+02 3 -1.90322782e+03 -2.15393791e+03 -3.35340676e+03 4 -4.68896601e+02 -2.39482093e+02 3.55250299e+02 5 -2.98673519e+03 -7.64510541e+02 -1.76616605e+03 6 1.16071105e+03 6.18217346e+02 -5.06262763e+02 7 2.42837755e+03 -6.11978940e+02 1.83688465e+03 8 2.26749039e+03 -3.24600075e+03 -2.34395655e+03 9 -2.23811014e+02 1.60803962e+02 -4.72476212e+02 10 -1.95445913e+02 4.46293655e+02 -6.42879113e+02 11 -2.02277873e+03 2.27602940e+03 1.32112393e+02 12 -1.52322197e+03 7.69870451e+02 -1.85738655e+03 13 -4.97189330e+01 4.09352109e+02 -3.17182511e+02 14 1.18212819e+03 2.29764357e+02 -1.18514005e+03 15 4.58676382e+03 1.50417499e+03 -3.22553157e+03 16 -8.14842360e+02 1.69109917e+02 1.31775799e+03 17 -2.37465978e+02 -2.59311719e+02 -5.31615496e+01 18 -2.17920108e+03 1.97782718e+03 4.06307130e+03 19 -6.34454225e+01 -8.73971163e+02 1.42101267e+02 20 -6.55006569e+02 1.63536053e+02 1.26565150e+02 21 2.08113399e+03 -9.74665708e+02 1.62046130e+03 22 5.34321335e+02 -2.11174675e+03 1.26333828e+02 23 9.29345729e+01 -2.11192836e+02 1.50773898e+02 24 4.63269952e+02 1.14504111e+02 1.62218346e+02 25 -9.65185327e+02 -1.91517120e+03 -2.21496234e+02 26 2.50288814e+03 9.15797433e+02 1.25932876e+03 27 1.23677911e+02 4.81895298e+02 1.25274009e+02 28 -4.52197172e+02 7.27050950e+02 1.13360463e+03 29 -2.72326865e+03 2.10946861e+03 3.04795268e+03 30 1.99036404e+02 3.50894249e+01 5.83648588e+01 31 2.37620532e+02 1.00604170e+03 1.42863503e+03 32 -3.32113523e+01 6.70592174e+01 1.04681327e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pm (Configuration in file "config-F-Pm.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1450925.6159184622 Forces: 1 -3.35351371e+04 -2.99860884e+05 -3.91578231e+05 2 2.03817984e+05 -5.25512272e+05 -3.82557379e+05 3 -1.60473550e+05 -1.29506562e+05 1.25667851e+05 4 -1.72515476e+05 2.55874823e+05 4.27278738e+05 5 1.24343101e+05 -4.02350980e+04 -1.83216390e+05 6 4.21562153e+04 8.25211443e+04 -1.19871925e+05 7 6.68281956e+05 -1.35078018e+05 -3.90563407e+05 8 -6.24777289e+04 1.46764518e+05 -4.77598186e+05 9 -2.90848172e+05 2.34234534e+05 -1.03464954e+05 10 -1.62371354e+05 2.19312672e+05 -5.95768578e+04 11 -3.33217184e+05 5.32569680e+05 1.98980363e+05 12 -3.97093132e+04 1.34036694e+05 -1.43105667e+05 13 4.28852131e+05 -1.28097155e+05 -3.11889515e+05 14 7.38467839e+03 1.22488387e+05 -1.43388050e+05 15 5.20841328e+04 -3.61115345e+05 -1.96274815e+05 16 2.39634438e+05 1.79894458e+05 -2.58260924e+05 17 -9.68136731e+04 -1.09545984e+05 -1.36859614e+05 18 -3.15343512e+05 -2.63466621e+05 2.34417050e+05 19 3.22195874e+04 -1.10077327e+05 7.83085483e+04 20 -1.72315404e+04 1.06460307e+05 1.05710642e+05 21 -5.17207987e+05 -4.52667960e+05 6.88753933e+05 22 3.88328386e+05 -1.44949427e+05 1.24619368e+05 23 1.16104879e+04 -7.70293629e+03 1.48463187e+04 24 1.64595693e+05 -5.31912593e+04 1.84823805e+05 25 -2.40814906e+04 -2.63647559e+05 -5.27846196e+04 26 -2.33250213e+05 1.01091543e+05 1.96563881e+05 27 -1.28625975e+05 -1.78474809e+04 7.80916107e+04 28 -2.71498449e+04 1.37056867e+05 1.90718054e+05 29 2.17404310e+04 3.37056319e+05 2.64109167e+05 30 8.22857156e+04 3.25039782e+05 2.63593973e+05 31 1.34665793e+05 -8.24573734e+04 1.37933676e+05 32 1.28514196e+04 2.10557532e+05 3.65735543e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pm (Configuration in file "config-T-Pm.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1450925.6159184622 Forces: 1 -3.35351371e+04 -2.99860884e+05 -3.91578231e+05 2 2.03817984e+05 -5.25512272e+05 -3.82557379e+05 3 -1.60473550e+05 -1.29506562e+05 1.25667851e+05 4 -1.72515476e+05 2.55874823e+05 4.27278738e+05 5 1.24343101e+05 -4.02350980e+04 -1.83216390e+05 6 4.21562153e+04 8.25211443e+04 -1.19871925e+05 7 6.68281956e+05 -1.35078018e+05 -3.90563407e+05 8 -6.24777289e+04 1.46764518e+05 -4.77598186e+05 9 -2.90848172e+05 2.34234534e+05 -1.03464954e+05 10 -1.62371354e+05 2.19312672e+05 -5.95768578e+04 11 -3.33217184e+05 5.32569680e+05 1.98980363e+05 12 -3.97093132e+04 1.34036694e+05 -1.43105667e+05 13 4.28852131e+05 -1.28097155e+05 -3.11889515e+05 14 7.38467839e+03 1.22488387e+05 -1.43388050e+05 15 5.20841328e+04 -3.61115345e+05 -1.96274815e+05 16 2.39634438e+05 1.79894458e+05 -2.58260924e+05 17 -9.68136731e+04 -1.09545984e+05 -1.36859614e+05 18 -3.15343512e+05 -2.63466621e+05 2.34417050e+05 19 3.22195874e+04 -1.10077327e+05 7.83085483e+04 20 -1.72315404e+04 1.06460307e+05 1.05710642e+05 21 -5.17207987e+05 -4.52667960e+05 6.88753933e+05 22 3.88328386e+05 -1.44949427e+05 1.24619368e+05 23 1.16104879e+04 -7.70293629e+03 1.48463187e+04 24 1.64595693e+05 -5.31912593e+04 1.84823805e+05 25 -2.40814906e+04 -2.63647559e+05 -5.27846196e+04 26 -2.33250213e+05 1.01091543e+05 1.96563881e+05 27 -1.28625975e+05 -1.78474809e+04 7.80916107e+04 28 -2.71498449e+04 1.37056867e+05 1.90718054e+05 29 2.17404310e+04 3.37056319e+05 2.64109167e+05 30 8.22857156e+04 3.25039782e+05 2.63593973e+05 31 1.34665793e+05 -8.24573734e+04 1.37933676e+05 32 1.28514196e+04 2.10557532e+05 3.65735543e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Po (Configuration in file "config-F-Po.xyz") ----------------------------------------------------------------------------------------------------- Energy = 26791.440013540952 Forces: 1 -9.26002044e+01 -2.45353223e+02 -2.16052743e+02 2 -1.17028041e+04 -1.33002622e+04 -6.44100123e+03 3 -9.17623799e+02 -2.58259959e+03 -4.28945501e+03 4 -6.92298613e+02 -8.06824758e+02 5.27413623e+02 5 7.02469077e+02 -2.17045843e+03 -2.94368423e+02 6 5.61965296e+03 -3.67358916e+03 -1.62886748e+03 7 1.20389822e+02 -6.37364293e+01 -8.42104169e+01 8 3.71206236e+03 -1.54050463e+04 -7.83349456e+03 9 -2.18574700e+04 -2.56709066e+04 -1.12087280e+04 10 2.11090732e+04 2.36623945e+04 -4.19894311e+03 11 -4.93017517e+03 1.90737862e+03 1.18514744e+04 12 -3.41949894e+03 7.52433282e+03 1.01280957e+04 13 7.56264133e+03 1.45054587e+04 -8.09070210e+03 14 3.27355535e+03 3.73361128e+03 -6.53314509e+03 15 1.54469191e+03 -3.98015186e+03 3.29708750e+03 16 -4.08731736e+03 1.13415684e+03 3.52452203e+03 17 -2.14397742e+03 -2.08234791e+03 -1.63072340e+03 18 -3.47383512e+03 8.98015987e+03 -1.95575724e+03 19 1.23976128e+02 -3.70573168e+03 5.53809070e+03 20 -9.97007460e+02 1.48608085e+03 1.46099078e+03 21 5.70407051e+03 -4.49986775e+03 6.28221170e+01 22 4.13909129e+03 -2.94165144e+03 4.31514028e+02 23 3.63790303e+02 -8.59205218e+01 2.65771804e+02 24 9.02617081e+03 -7.97717842e+03 5.05761405e+03 25 -3.28205291e+03 -2.76125535e+03 -1.37228235e+03 26 9.30568536e+03 2.99301837e+03 -9.96299270e+03 27 -6.81458904e+03 8.56288436e+03 -1.66871780e+03 28 -8.07804309e+03 3.53626709e+02 1.05130001e+04 29 -2.75683420e+02 1.57606511e+04 1.36110896e+04 30 7.12671287e+02 3.13573733e+02 -5.76619235e+02 31 2.94975993e+03 -2.56990956e+03 1.55299183e+03 32 -3.20477511e+03 3.60546339e+03 1.63582567e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Po (Configuration in file "config-T-Po.xyz") ----------------------------------------------------------------------------------------------------- Energy = 26791.440013540952 Forces: 1 -9.26002044e+01 -2.45353223e+02 -2.16052743e+02 2 -1.17028041e+04 -1.33002622e+04 -6.44100123e+03 3 -9.17623799e+02 -2.58259959e+03 -4.28945501e+03 4 -6.92298613e+02 -8.06824758e+02 5.27413623e+02 5 7.02469077e+02 -2.17045843e+03 -2.94368423e+02 6 5.61965296e+03 -3.67358916e+03 -1.62886748e+03 7 1.20389822e+02 -6.37364293e+01 -8.42104169e+01 8 3.71206236e+03 -1.54050463e+04 -7.83349456e+03 9 -2.18574700e+04 -2.56709066e+04 -1.12087280e+04 10 2.11090732e+04 2.36623945e+04 -4.19894311e+03 11 -4.93017517e+03 1.90737862e+03 1.18514744e+04 12 -3.41949894e+03 7.52433282e+03 1.01280957e+04 13 7.56264133e+03 1.45054587e+04 -8.09070210e+03 14 3.27355535e+03 3.73361128e+03 -6.53314509e+03 15 1.54469191e+03 -3.98015186e+03 3.29708750e+03 16 -4.08731736e+03 1.13415684e+03 3.52452203e+03 17 -2.14397742e+03 -2.08234791e+03 -1.63072340e+03 18 -3.47383512e+03 8.98015987e+03 -1.95575724e+03 19 1.23976128e+02 -3.70573168e+03 5.53809070e+03 20 -9.97007460e+02 1.48608085e+03 1.46099078e+03 21 5.70407051e+03 -4.49986775e+03 6.28221170e+01 22 4.13909129e+03 -2.94165144e+03 4.31514028e+02 23 3.63790303e+02 -8.59205218e+01 2.65771804e+02 24 9.02617081e+03 -7.97717842e+03 5.05761405e+03 25 -3.28205291e+03 -2.76125535e+03 -1.37228235e+03 26 9.30568536e+03 2.99301837e+03 -9.96299270e+03 27 -6.81458904e+03 8.56288436e+03 -1.66871780e+03 28 -8.07804309e+03 3.53626709e+02 1.05130001e+04 29 -2.75683420e+02 1.57606511e+04 1.36110896e+04 30 7.12671287e+02 3.13573733e+02 -5.76619235e+02 31 2.94975993e+03 -2.56990956e+03 1.55299183e+03 32 -3.20477511e+03 3.60546339e+03 1.63582567e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pr (Configuration in file "config-F-Pr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1742903.4956377626 Forces: 1 -1.08710021e+04 -2.44356701e+04 -2.18756173e+04 2 -3.57715003e+05 -6.29200936e+05 -2.31318245e+02 3 -1.49341654e+05 -1.41831892e+05 1.46947461e+04 4 -1.18911345e+05 -6.45788057e+04 -2.54562669e+04 5 -6.68304370e+05 -1.05565714e+06 -9.46540333e+05 6 5.30494452e+05 6.03527648e+05 -4.63325312e+05 7 8.56505371e+05 -3.21153069e+05 6.23339929e+05 8 -5.40469279e+05 8.53939936e+05 6.87136085e+05 9 -2.27221912e+05 1.58648357e+05 -5.17440337e+04 10 -4.16375470e+03 6.43900057e+04 -2.36328044e+04 11 -3.13231442e+05 2.95333430e+06 -2.99804506e+06 12 -8.55651224e+04 2.99153346e+04 -7.10898744e+04 13 5.62411021e+05 3.43899447e+05 -1.89613003e+05 14 1.50963580e+05 9.38969316e+05 -1.03479057e+06 15 1.09069584e+04 -9.43482018e+05 9.72103511e+05 16 -6.17725517e+04 1.12272336e+05 1.21803662e+05 17 -1.85815618e+04 -3.10542506e+04 1.27802762e+04 18 2.97543363e+05 -3.11598998e+06 2.89473323e+06 19 -6.40078139e+04 -7.53135987e+04 1.99608760e+04 20 -1.25439358e+04 -6.74409154e+03 3.12986425e+04 21 7.28481895e+04 -1.40488792e+05 -1.19922396e+05 22 3.43333948e+04 -1.35822184e+03 -1.33845900e+04 23 2.02762237e+04 -2.77802081e+04 2.54053142e+04 24 3.46966523e+04 1.44179002e+05 1.78428911e+05 25 -3.05721703e+05 1.48583540e+05 1.72734409e+05 26 7.33974950e+04 5.68749505e+04 -2.12650473e+04 27 4.27746165e+03 -6.91478846e+04 8.33201889e+04 28 -4.32817755e+04 1.89562637e+04 1.97852133e+04 29 2.73931481e+05 1.71285968e+05 7.64028215e+04 30 2.65825926e+05 1.03436000e+05 -2.54381997e+05 31 1.54144944e+05 -1.45574436e+05 6.42932514e+04 32 -3.60852289e+05 9.15785802e+04 2.37077161e+05 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pr (Configuration in file "config-T-Pr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1742903.4956377626 Forces: 1 -1.08710021e+04 -2.44356701e+04 -2.18756173e+04 2 -3.57715003e+05 -6.29200936e+05 -2.31318245e+02 3 -1.49341654e+05 -1.41831892e+05 1.46947461e+04 4 -1.18911345e+05 -6.45788057e+04 -2.54562669e+04 5 -6.68304370e+05 -1.05565714e+06 -9.46540333e+05 6 5.30494452e+05 6.03527648e+05 -4.63325312e+05 7 8.56505371e+05 -3.21153069e+05 6.23339929e+05 8 -5.40469279e+05 8.53939936e+05 6.87136085e+05 9 -2.27221912e+05 1.58648357e+05 -5.17440337e+04 10 -4.16375470e+03 6.43900057e+04 -2.36328044e+04 11 -3.13231442e+05 2.95333430e+06 -2.99804506e+06 12 -8.55651224e+04 2.99153346e+04 -7.10898744e+04 13 5.62411021e+05 3.43899447e+05 -1.89613003e+05 14 1.50963580e+05 9.38969316e+05 -1.03479057e+06 15 1.09069584e+04 -9.43482018e+05 9.72103511e+05 16 -6.17725517e+04 1.12272336e+05 1.21803662e+05 17 -1.85815618e+04 -3.10542506e+04 1.27802762e+04 18 2.97543363e+05 -3.11598998e+06 2.89473323e+06 19 -6.40078139e+04 -7.53135987e+04 1.99608760e+04 20 -1.25439358e+04 -6.74409154e+03 3.12986425e+04 21 7.28481895e+04 -1.40488792e+05 -1.19922396e+05 22 3.43333948e+04 -1.35822184e+03 -1.33845900e+04 23 2.02762237e+04 -2.77802081e+04 2.54053142e+04 24 3.46966523e+04 1.44179002e+05 1.78428911e+05 25 -3.05721703e+05 1.48583540e+05 1.72734409e+05 26 7.33974950e+04 5.68749505e+04 -2.12650473e+04 27 4.27746165e+03 -6.91478846e+04 8.33201889e+04 28 -4.32817755e+04 1.89562637e+04 1.97852133e+04 29 2.73931481e+05 1.71285968e+05 7.64028215e+04 30 2.65825926e+05 1.03436000e+05 -2.54381997e+05 31 1.54144944e+05 -1.45574436e+05 6.42932514e+04 32 -3.60852289e+05 9.15785802e+04 2.37077161e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pt (Configuration in file "config-F-Pt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 55016.00424293059 Forces: 1 9.12498325e+03 -4.20028345e+04 -6.61676624e+04 2 -1.14795964e+03 5.55485889e+02 -1.36230994e+03 3 -1.40899993e+03 -1.94957111e+03 6.16423248e+02 4 -9.97996487e+03 4.22259201e+04 6.53651983e+04 5 -5.96530226e+03 -1.77057899e+04 -1.44110981e+04 6 2.05328636e+04 7.58509850e+03 -1.02654042e+04 7 5.62107071e+03 -3.50817618e+03 -3.99536548e+03 8 -1.37771982e+04 1.18788419e+04 2.20155407e+04 9 -5.60365505e+02 2.30557705e+02 -1.49070380e+02 10 -6.84176860e+02 6.78842482e+02 -4.08666786e+02 11 7.58484169e+02 -3.70865277e+04 -2.67522164e+04 12 -2.67032577e+03 6.93962021e+02 -1.68369593e+03 13 -6.22946563e+03 -3.18258056e+04 -2.73416178e+04 14 6.56217082e+02 2.78802298e+02 -5.77814443e+02 15 2.72047175e+04 1.22498523e+04 -2.49109816e+04 16 1.77306097e+03 3.63677658e+04 2.49827844e+04 17 -4.43016550e+02 -7.95989277e+02 -1.78408183e+01 18 1.77377708e+03 -6.97536944e+03 -2.70451673e+03 19 5.67368799e+02 -5.79762795e+02 4.37263450e+02 20 -2.62342388e+03 -2.38601635e+03 5.32072822e+03 21 -1.00886019e+04 -7.13161519e+02 -6.25488940e+02 22 4.51361080e+04 -5.07164526e+04 -1.60180773e+03 23 9.46149961e+03 -2.01165415e+03 5.23492300e+03 24 -3.06632942e+03 2.81230714e+03 1.74951418e+03 25 -2.27281070e+03 1.67941368e+03 -3.29154019e+03 26 6.48165309e+02 4.05347418e+04 2.39876937e+04 27 1.38043330e+03 4.07534296e+03 3.90734452e+03 28 -4.26892551e+02 1.39655570e+03 1.19555113e+03 29 -6.44764689e+04 3.29998129e+04 2.90159163e+04 30 2.43891318e+04 8.94082402e+03 -3.63942273e+04 31 2.82695540e+03 -1.72431552e+04 1.41620577e+04 32 -2.60335338e+04 1.03161392e+04 2.46703863e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pt (Configuration in file "config-T-Pt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 55016.00424293059 Forces: 1 9.12498325e+03 -4.20028345e+04 -6.61676624e+04 2 -1.14795964e+03 5.55485889e+02 -1.36230994e+03 3 -1.40899993e+03 -1.94957111e+03 6.16423248e+02 4 -9.97996487e+03 4.22259201e+04 6.53651983e+04 5 -5.96530226e+03 -1.77057899e+04 -1.44110981e+04 6 2.05328636e+04 7.58509850e+03 -1.02654042e+04 7 5.62107071e+03 -3.50817618e+03 -3.99536548e+03 8 -1.37771982e+04 1.18788419e+04 2.20155407e+04 9 -5.60365505e+02 2.30557705e+02 -1.49070380e+02 10 -6.84176860e+02 6.78842482e+02 -4.08666786e+02 11 7.58484169e+02 -3.70865277e+04 -2.67522164e+04 12 -2.67032577e+03 6.93962021e+02 -1.68369593e+03 13 -6.22946563e+03 -3.18258056e+04 -2.73416178e+04 14 6.56217082e+02 2.78802298e+02 -5.77814443e+02 15 2.72047175e+04 1.22498523e+04 -2.49109816e+04 16 1.77306097e+03 3.63677658e+04 2.49827844e+04 17 -4.43016550e+02 -7.95989277e+02 -1.78408183e+01 18 1.77377708e+03 -6.97536944e+03 -2.70451673e+03 19 5.67368799e+02 -5.79762795e+02 4.37263450e+02 20 -2.62342388e+03 -2.38601635e+03 5.32072822e+03 21 -1.00886019e+04 -7.13161519e+02 -6.25488940e+02 22 4.51361080e+04 -5.07164526e+04 -1.60180773e+03 23 9.46149961e+03 -2.01165415e+03 5.23492300e+03 24 -3.06632942e+03 2.81230714e+03 1.74951418e+03 25 -2.27281070e+03 1.67941368e+03 -3.29154019e+03 26 6.48165309e+02 4.05347418e+04 2.39876937e+04 27 1.38043330e+03 4.07534296e+03 3.90734452e+03 28 -4.26892551e+02 1.39655570e+03 1.19555113e+03 29 -6.44764689e+04 3.29998129e+04 2.90159163e+04 30 2.43891318e+04 8.94082402e+03 -3.63942273e+04 31 2.82695540e+03 -1.72431552e+04 1.41620577e+04 32 -2.60335338e+04 1.03161392e+04 2.46703863e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pu (Configuration in file "config-F-Pu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 243526.60499747843 Forces: 1 -2.04989368e+03 -1.56040068e+03 -5.18647184e+02 2 -9.80586588e+04 6.87727816e+04 -2.08168611e+04 3 -8.63076663e+04 -5.10279766e+04 -4.21971341e+04 4 -3.12964244e+03 -4.01007042e+03 -4.95718488e+03 5 9.03461126e+04 -1.45673336e+05 -1.06287610e+05 6 5.40266205e+03 -2.74181539e+03 -4.19981377e+03 7 2.98815292e+03 -2.27504225e+03 2.36511112e+02 8 1.29614729e+04 2.14688807e+05 -4.78398021e+04 9 -1.59541134e+05 -9.74709508e+04 -4.96383461e+04 10 1.03497466e+05 1.41479870e+05 -5.27073615e+04 11 1.79691664e+04 -4.34143239e+04 1.11087834e+05 12 -2.62703178e+04 2.42116241e+04 2.22578598e+04 13 5.31444721e+04 -1.43425249e+04 -4.88834512e+04 14 7.86173679e+03 4.42487774e+04 -4.18470202e+04 15 2.29119785e+04 -5.76304662e+04 3.11925739e+04 16 -4.14983135e+04 1.92571850e+04 -1.90616447e+04 17 -1.32524171e+04 -3.64879429e+03 -1.27487090e+04 18 -1.32049494e+04 -7.85849188e+04 -6.70818519e+04 19 9.27355328e+03 -5.09494005e+03 1.45464267e+04 20 -6.99290338e+03 4.11218909e+03 6.73246473e+03 21 7.44160772e+04 -1.04367844e+05 2.07046575e+05 22 9.56227831e+03 2.98964980e+03 -6.05190477e+03 23 5.61002623e+03 -7.33722180e+03 3.64092633e+03 24 -2.82131645e+03 8.90635156e+00 7.27958136e+03 25 -7.03566088e+03 -4.23941437e+03 -3.28639405e+03 26 -2.72399074e+04 2.46207481e+04 -3.89556153e+04 27 -4.50156378e+04 4.37579786e+04 1.08980442e+05 28 -1.06006461e+04 9.70700528e+03 1.73101501e+04 29 4.17668961e+04 -1.36162612e+05 -1.55834914e+05 30 3.26101109e+04 1.56003731e+04 2.44284004e+04 31 6.49137672e+03 6.54742214e+02 7.73468983e+03 32 4.62055265e+04 1.45472014e+05 1.60439832e+05 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pu (Configuration in file "config-T-Pu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 243526.60499747843 Forces: 1 -2.04989368e+03 -1.56040068e+03 -5.18647184e+02 2 -9.80586588e+04 6.87727816e+04 -2.08168611e+04 3 -8.63076663e+04 -5.10279766e+04 -4.21971341e+04 4 -3.12964244e+03 -4.01007042e+03 -4.95718488e+03 5 9.03461126e+04 -1.45673336e+05 -1.06287610e+05 6 5.40266205e+03 -2.74181539e+03 -4.19981377e+03 7 2.98815292e+03 -2.27504225e+03 2.36511112e+02 8 1.29614729e+04 2.14688807e+05 -4.78398021e+04 9 -1.59541134e+05 -9.74709508e+04 -4.96383461e+04 10 1.03497466e+05 1.41479870e+05 -5.27073615e+04 11 1.79691664e+04 -4.34143239e+04 1.11087834e+05 12 -2.62703178e+04 2.42116241e+04 2.22578598e+04 13 5.31444721e+04 -1.43425249e+04 -4.88834512e+04 14 7.86173679e+03 4.42487774e+04 -4.18470202e+04 15 2.29119785e+04 -5.76304662e+04 3.11925739e+04 16 -4.14983135e+04 1.92571850e+04 -1.90616447e+04 17 -1.32524171e+04 -3.64879429e+03 -1.27487090e+04 18 -1.32049494e+04 -7.85849188e+04 -6.70818519e+04 19 9.27355328e+03 -5.09494005e+03 1.45464267e+04 20 -6.99290338e+03 4.11218909e+03 6.73246473e+03 21 7.44160772e+04 -1.04367844e+05 2.07046575e+05 22 9.56227831e+03 2.98964980e+03 -6.05190477e+03 23 5.61002623e+03 -7.33722180e+03 3.64092633e+03 24 -2.82131645e+03 8.90635156e+00 7.27958136e+03 25 -7.03566088e+03 -4.23941437e+03 -3.28639405e+03 26 -2.72399074e+04 2.46207481e+04 -3.89556153e+04 27 -4.50156378e+04 4.37579786e+04 1.08980442e+05 28 -1.06006461e+04 9.70700528e+03 1.73101501e+04 29 4.17668961e+04 -1.36162612e+05 -1.55834914e+05 30 3.26101109e+04 1.56003731e+04 2.44284004e+04 31 6.49137672e+03 6.54742214e+02 7.73468983e+03 32 4.62055265e+04 1.45472014e+05 1.60439832e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ra (Configuration in file "config-F-Ra.xyz") ----------------------------------------------------------------------------------------------------- Energy = 4888247.815937132 Forces: 1 -1.04356113e+06 -1.45764258e+06 -3.20773520e+05 2 8.43915455e+05 9.51658724e+05 2.08404947e+04 3 1.65858974e+04 -9.93815668e+04 -1.88551299e+05 4 -1.70162195e+05 8.45275628e+03 -9.45718940e+04 5 -1.69814445e+06 -6.41717824e+05 -1.29230182e+06 6 9.43942784e+05 8.22785171e+05 -1.92076136e+05 7 9.51355322e+05 -3.79511788e+05 1.32187124e+06 8 1.46690236e+05 -6.37362075e+05 9.99701156e+05 9 -1.54062900e+06 -6.10188190e+04 -1.95216114e+06 10 -8.82768430e+05 2.31765399e+05 -1.13205769e+06 11 1.87851438e+06 -5.19665863e+05 1.59280068e+06 12 -8.34620298e+05 8.36135506e+05 3.98637576e+05 13 -1.77051718e+03 7.87703026e+05 -1.03442952e+06 14 4.36896788e+05 1.41593444e+05 -5.39426994e+05 15 -2.62555087e+05 -1.74567893e+06 -1.77883540e+06 16 8.44717656e+05 2.01304820e+05 9.21991702e+05 17 -3.46354262e+05 -1.65548326e+05 -1.36629954e+04 18 1.82468336e+06 -3.00155825e+05 -3.42266093e+06 19 -2.88960836e+04 -5.43180971e+05 2.30890921e+05 20 -2.41294711e+06 7.45469639e+03 2.96117869e+06 21 -1.76434219e+06 -1.88808104e+06 -6.08307797e+05 22 1.43830571e+06 2.44470860e+06 -1.06342691e+06 23 6.53973615e+05 -1.02202647e+06 1.46776751e+06 24 8.77291207e+05 -9.80466815e+04 7.80098865e+05 25 -6.17501542e+05 7.85136461e+04 1.79291187e+04 26 -5.14965378e+05 1.10742667e+06 4.79791982e+04 27 -7.34574135e+05 -1.41136510e+05 3.39546548e+05 28 -6.87105575e+04 2.50401009e+05 2.08558373e+05 29 6.90513810e+05 -7.79739384e+05 6.03618716e+04 30 5.74580740e+05 1.72115502e+06 1.87056630e+06 31 2.03006614e+05 9.37741308e+04 3.16348031e+05 32 5.97528786e+05 7.95062046e+05 7.61757652e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ra (Configuration in file "config-T-Ra.xyz") ----------------------------------------------------------------------------------------------------- Energy = 4888247.815937132 Forces: 1 -1.04356113e+06 -1.45764258e+06 -3.20773520e+05 2 8.43915455e+05 9.51658724e+05 2.08404947e+04 3 1.65858974e+04 -9.93815668e+04 -1.88551299e+05 4 -1.70162195e+05 8.45275628e+03 -9.45718940e+04 5 -1.69814445e+06 -6.41717824e+05 -1.29230182e+06 6 9.43942784e+05 8.22785171e+05 -1.92076136e+05 7 9.51355322e+05 -3.79511788e+05 1.32187124e+06 8 1.46690236e+05 -6.37362075e+05 9.99701156e+05 9 -1.54062900e+06 -6.10188190e+04 -1.95216114e+06 10 -8.82768430e+05 2.31765399e+05 -1.13205769e+06 11 1.87851438e+06 -5.19665863e+05 1.59280068e+06 12 -8.34620298e+05 8.36135506e+05 3.98637576e+05 13 -1.77051718e+03 7.87703026e+05 -1.03442952e+06 14 4.36896788e+05 1.41593444e+05 -5.39426994e+05 15 -2.62555087e+05 -1.74567893e+06 -1.77883540e+06 16 8.44717656e+05 2.01304820e+05 9.21991702e+05 17 -3.46354262e+05 -1.65548326e+05 -1.36629954e+04 18 1.82468336e+06 -3.00155825e+05 -3.42266093e+06 19 -2.88960836e+04 -5.43180971e+05 2.30890921e+05 20 -2.41294711e+06 7.45469639e+03 2.96117869e+06 21 -1.76434219e+06 -1.88808104e+06 -6.08307797e+05 22 1.43830571e+06 2.44470860e+06 -1.06342691e+06 23 6.53973615e+05 -1.02202647e+06 1.46776751e+06 24 8.77291207e+05 -9.80466815e+04 7.80098865e+05 25 -6.17501542e+05 7.85136461e+04 1.79291187e+04 26 -5.14965378e+05 1.10742667e+06 4.79791982e+04 27 -7.34574135e+05 -1.41136510e+05 3.39546548e+05 28 -6.87105575e+04 2.50401009e+05 2.08558373e+05 29 6.90513810e+05 -7.79739384e+05 6.03618716e+04 30 5.74580740e+05 1.72115502e+06 1.87056630e+06 31 2.03006614e+05 9.37741308e+04 3.16348031e+05 32 5.97528786e+05 7.95062046e+05 7.61757652e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Rb (Configuration in file "config-F-Rb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1586352.7996263213 Forces: 1 -1.04090164e+05 -5.82388818e+04 -1.11986609e+05 2 -3.15663269e+05 2.37880060e+05 -1.54957784e+05 3 9.79086492e+04 -1.34861468e+05 -3.79244026e+04 4 -5.93481927e+04 1.00993858e+05 4.65341393e+03 5 2.60665566e+05 -3.44409728e+05 3.07544847e+04 6 6.52313385e+04 -1.07801432e+05 -1.03502025e+05 7 3.63522508e+04 -3.30020738e+04 2.19746601e+04 8 6.93538904e+05 3.28729572e+05 -7.23540101e+05 9 -3.50826935e+04 -3.33353347e+04 -5.52977747e+04 10 2.87211791e+05 8.55661921e+04 -3.04324709e+05 11 3.35833242e+05 -3.35389791e+05 9.73157405e+04 12 -5.96963931e+05 3.37423133e+05 1.98376348e+05 13 -1.66805936e+04 1.23931411e+05 -6.36398057e+04 14 1.47738917e+05 2.36731686e+05 -2.36142276e+05 15 8.47942174e+04 -1.28974858e+05 1.64994717e+05 16 -3.83026837e+05 3.17473790e+04 -1.21268570e+05 17 -8.92932686e+04 -3.34096339e+04 8.80295304e+04 18 -1.15159809e+06 2.49332979e+05 7.04931396e+05 19 -2.63394505e+05 -2.57266854e+05 1.74037326e+05 20 -7.23662695e+04 -6.05932355e+04 2.27735920e+04 21 6.01731272e+05 -5.15565175e+05 -7.33601222e+04 22 5.39718875e+04 -9.07049606e+04 -6.38785880e+04 23 1.69267641e+04 -1.35951661e+04 1.00878959e+04 24 1.81739082e+05 1.37460849e+05 1.15888140e+05 25 -5.95885003e+05 -8.25099056e+05 -3.15806253e+05 26 1.56736106e+06 7.63354868e+05 -1.05820991e+06 27 -7.70043786e+05 -7.55877929e+05 3.22933357e+05 28 -1.17357772e+06 1.62471579e+05 1.28060033e+06 29 2.72525912e+05 -7.48285230e+04 -4.97654516e+05 30 2.29672616e+05 6.71574924e+04 2.07718591e+05 31 1.14735450e+05 2.83299273e+04 1.95389106e+05 32 5.79075398e+05 9.11843115e+05 2.81034817e+05 MONOATOMIC STRUCTURE (pbc=True)-- Species = Rb (Configuration in file "config-T-Rb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1586352.7996263213 Forces: 1 -1.04090164e+05 -5.82388818e+04 -1.11986609e+05 2 -3.15663269e+05 2.37880060e+05 -1.54957784e+05 3 9.79086492e+04 -1.34861468e+05 -3.79244026e+04 4 -5.93481927e+04 1.00993858e+05 4.65341393e+03 5 2.60665566e+05 -3.44409728e+05 3.07544847e+04 6 6.52313385e+04 -1.07801432e+05 -1.03502025e+05 7 3.63522508e+04 -3.30020738e+04 2.19746601e+04 8 6.93538904e+05 3.28729572e+05 -7.23540101e+05 9 -3.50826935e+04 -3.33353347e+04 -5.52977747e+04 10 2.87211791e+05 8.55661921e+04 -3.04324709e+05 11 3.35833242e+05 -3.35389791e+05 9.73157405e+04 12 -5.96963931e+05 3.37423133e+05 1.98376348e+05 13 -1.66805936e+04 1.23931411e+05 -6.36398057e+04 14 1.47738917e+05 2.36731686e+05 -2.36142276e+05 15 8.47942174e+04 -1.28974858e+05 1.64994717e+05 16 -3.83026837e+05 3.17473790e+04 -1.21268570e+05 17 -8.92932686e+04 -3.34096339e+04 8.80295304e+04 18 -1.15159809e+06 2.49332979e+05 7.04931396e+05 19 -2.63394505e+05 -2.57266854e+05 1.74037326e+05 20 -7.23662695e+04 -6.05932355e+04 2.27735920e+04 21 6.01731272e+05 -5.15565175e+05 -7.33601222e+04 22 5.39718875e+04 -9.07049606e+04 -6.38785880e+04 23 1.69267641e+04 -1.35951661e+04 1.00878959e+04 24 1.81739082e+05 1.37460849e+05 1.15888140e+05 25 -5.95885003e+05 -8.25099056e+05 -3.15806253e+05 26 1.56736106e+06 7.63354868e+05 -1.05820991e+06 27 -7.70043786e+05 -7.55877929e+05 3.22933357e+05 28 -1.17357772e+06 1.62471579e+05 1.28060033e+06 29 2.72525912e+05 -7.48285230e+04 -4.97654516e+05 30 2.29672616e+05 6.71574924e+04 2.07718591e+05 31 1.14735450e+05 2.83299273e+04 1.95389106e+05 32 5.79075398e+05 9.11843115e+05 2.81034817e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = Re (Configuration in file "config-F-Re.xyz") ----------------------------------------------------------------------------------------------------- Energy = 103784.94422571041 Forces: 1 -1.48235536e+03 -4.23129436e+02 -1.15562292e+03 2 -8.95079747e+03 7.25049812e+03 -3.41134816e+03 3 1.72713822e+03 -4.74951436e+03 1.02246461e+03 4 -6.55122749e+03 4.68329460e+03 -1.36119438e+04 5 -2.38215630e+04 -3.82250500e+03 -2.79697121e+04 6 5.98367006e+03 2.15108144e+03 -2.70616022e+03 7 3.09641675e+04 -9.77294534e+03 2.44529794e+04 8 7.08784203e+02 -2.00507409e+04 -3.24771580e+04 9 -1.08023630e+03 -1.31254905e+04 -1.85881785e+04 10 -4.31704298e+04 8.02687720e+03 -3.99071280e+04 11 -5.21957472e+03 -7.61156122e+03 -2.38468976e+03 12 -2.83239221e+03 1.48001754e+04 1.78357653e+04 13 -1.36733179e+04 -8.41774959e+03 -1.93214132e+04 14 1.26648583e+04 2.69722753e+04 -2.47355422e+04 15 1.52632051e+04 -2.73991762e+04 3.36606121e+04 16 3.39773950e+04 1.23649581e+04 3.94270527e+04 17 -1.70990179e+04 -2.66819982e+04 -1.41320642e+04 18 -9.64101517e+03 -1.06328431e+04 -7.42534257e+02 19 9.65770397e+04 -1.01529391e+05 4.56738169e+04 20 -1.03804494e+05 1.10402943e+05 -6.27332565e+03 21 -3.07775882e+04 -4.49188945e+04 9.30921159e+00 22 4.28901021e+04 3.60809515e+04 -4.54818362e+03 23 1.09850128e+04 -9.68562681e+03 4.63717476e+03 24 -5.27248161e+03 1.01395122e+04 1.21869963e+04 25 -4.98272437e+03 -7.68200929e+03 -8.14066306e+03 26 -7.93623255e+03 1.44895799e+04 3.99062283e+03 27 1.25854343e+04 -1.76935193e+04 7.48834066e+03 28 -1.47087120e+04 2.54208214e+04 6.09947143e+03 29 2.69742356e+04 3.25496198e+04 1.69444791e+04 30 1.30658714e+03 1.03302969e+03 5.36391465e+02 31 3.09582276e+03 1.95227987e+03 2.45119993e+03 32 5.30070699e+03 5.87919671e+03 3.68899100e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Re (Configuration in file "config-T-Re.xyz") ----------------------------------------------------------------------------------------------------- Energy = 103784.94422571041 Forces: 1 -1.48235536e+03 -4.23129436e+02 -1.15562292e+03 2 -8.95079747e+03 7.25049812e+03 -3.41134816e+03 3 1.72713822e+03 -4.74951436e+03 1.02246461e+03 4 -6.55122749e+03 4.68329460e+03 -1.36119438e+04 5 -2.38215630e+04 -3.82250500e+03 -2.79697121e+04 6 5.98367006e+03 2.15108144e+03 -2.70616022e+03 7 3.09641675e+04 -9.77294534e+03 2.44529794e+04 8 7.08784203e+02 -2.00507409e+04 -3.24771580e+04 9 -1.08023630e+03 -1.31254905e+04 -1.85881785e+04 10 -4.31704298e+04 8.02687720e+03 -3.99071280e+04 11 -5.21957472e+03 -7.61156122e+03 -2.38468976e+03 12 -2.83239221e+03 1.48001754e+04 1.78357653e+04 13 -1.36733179e+04 -8.41774959e+03 -1.93214132e+04 14 1.26648583e+04 2.69722753e+04 -2.47355422e+04 15 1.52632051e+04 -2.73991762e+04 3.36606121e+04 16 3.39773950e+04 1.23649581e+04 3.94270527e+04 17 -1.70990179e+04 -2.66819982e+04 -1.41320642e+04 18 -9.64101517e+03 -1.06328431e+04 -7.42534257e+02 19 9.65770397e+04 -1.01529391e+05 4.56738169e+04 20 -1.03804494e+05 1.10402943e+05 -6.27332565e+03 21 -3.07775882e+04 -4.49188945e+04 9.30921159e+00 22 4.28901021e+04 3.60809515e+04 -4.54818362e+03 23 1.09850128e+04 -9.68562681e+03 4.63717476e+03 24 -5.27248161e+03 1.01395122e+04 1.21869963e+04 25 -4.98272437e+03 -7.68200929e+03 -8.14066306e+03 26 -7.93623255e+03 1.44895799e+04 3.99062283e+03 27 1.25854343e+04 -1.76935193e+04 7.48834066e+03 28 -1.47087120e+04 2.54208214e+04 6.09947143e+03 29 2.69742356e+04 3.25496198e+04 1.69444791e+04 30 1.30658714e+03 1.03302969e+03 5.36391465e+02 31 3.09582276e+03 1.95227987e+03 2.45119993e+03 32 5.30070699e+03 5.87919671e+03 3.68899100e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Rf (Configuration in file "config-F-Rf.xyz") ----------------------------------------------------------------------------------------------------- Energy = 356166.7685193416 Forces: 1 -3.63457566e+02 -9.05003237e+02 -9.29951988e+02 2 1.02592768e+05 -9.99658547e+04 2.60288975e+03 3 -4.89120910e+03 -2.39947838e+03 2.73105210e+03 4 -1.95792112e+04 6.62881066e+04 -1.02466122e+05 5 -3.34045829e+05 -5.92844575e+04 -4.45685265e+05 6 6.16724231e+04 -9.28576676e+04 -5.57089720e+04 7 3.43865593e+05 5.41351147e+04 4.29705264e+05 8 -6.56941592e+04 -2.41076620e+05 2.53037618e+05 9 -1.06762136e+05 9.56997642e+04 -9.48299837e+03 10 1.75577834e+03 3.46123092e+03 -4.11380631e+03 11 -2.18909024e+04 -5.27150594e+02 2.39735724e+03 12 1.59832860e+03 1.23692643e+05 -1.53905351e+05 13 7.99078717e+03 2.72889883e+05 -2.60653982e+05 14 1.42392516e+03 3.30435585e+03 -2.43990192e+03 15 1.92084464e+04 4.98742950e+04 5.46649881e+04 16 1.22824971e+04 1.57593490e+04 3.03543183e+03 17 -9.84363295e+03 -8.49416244e+04 6.56952189e+04 18 9.50116491e+03 4.92052118e+03 5.26140756e+03 19 2.28274381e+05 -2.03400745e+05 -7.52254549e+03 20 -2.23180666e+05 2.03640946e+05 4.15924367e+04 21 -8.17101158e+04 -3.02138722e+04 -4.56256418e+04 22 3.45563254e+04 5.72209716e+04 -1.59284647e+04 23 4.37494836e+04 -2.80828001e+04 7.46134924e+04 24 1.94924745e+04 -2.02738064e+04 7.36421280e+03 25 -2.64688287e+04 -1.29153829e+05 1.49308547e+05 26 2.15261849e+05 -1.47919030e+05 -3.67151464e+05 27 -2.10029551e+04 -9.18209244e+03 3.22686623e+04 28 -2.10770428e+05 1.84792546e+05 3.57295185e+05 29 -1.52843083e+04 -2.28223775e+04 -3.76219978e+04 30 1.69849801e+04 4.00180293e+04 -4.12892853e+04 31 2.70256543e+04 -3.94197967e+04 4.64868972e+04 32 -5.74902042e+03 3.67284491e+04 2.24650896e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Rf (Configuration in file "config-T-Rf.xyz") ----------------------------------------------------------------------------------------------------- Energy = 356166.7685193416 Forces: 1 -3.63457566e+02 -9.05003237e+02 -9.29951988e+02 2 1.02592768e+05 -9.99658547e+04 2.60288975e+03 3 -4.89120910e+03 -2.39947838e+03 2.73105210e+03 4 -1.95792112e+04 6.62881066e+04 -1.02466122e+05 5 -3.34045829e+05 -5.92844575e+04 -4.45685265e+05 6 6.16724231e+04 -9.28576676e+04 -5.57089720e+04 7 3.43865593e+05 5.41351147e+04 4.29705264e+05 8 -6.56941592e+04 -2.41076620e+05 2.53037618e+05 9 -1.06762136e+05 9.56997642e+04 -9.48299837e+03 10 1.75577834e+03 3.46123092e+03 -4.11380631e+03 11 -2.18909024e+04 -5.27150594e+02 2.39735724e+03 12 1.59832860e+03 1.23692643e+05 -1.53905351e+05 13 7.99078717e+03 2.72889883e+05 -2.60653982e+05 14 1.42392516e+03 3.30435585e+03 -2.43990192e+03 15 1.92084464e+04 4.98742950e+04 5.46649881e+04 16 1.22824971e+04 1.57593490e+04 3.03543183e+03 17 -9.84363295e+03 -8.49416244e+04 6.56952189e+04 18 9.50116491e+03 4.92052118e+03 5.26140756e+03 19 2.28274381e+05 -2.03400745e+05 -7.52254549e+03 20 -2.23180666e+05 2.03640946e+05 4.15924367e+04 21 -8.17101158e+04 -3.02138722e+04 -4.56256418e+04 22 3.45563254e+04 5.72209716e+04 -1.59284647e+04 23 4.37494836e+04 -2.80828001e+04 7.46134924e+04 24 1.94924745e+04 -2.02738064e+04 7.36421280e+03 25 -2.64688287e+04 -1.29153829e+05 1.49308547e+05 26 2.15261849e+05 -1.47919030e+05 -3.67151464e+05 27 -2.10029551e+04 -9.18209244e+03 3.22686623e+04 28 -2.10770428e+05 1.84792546e+05 3.57295185e+05 29 -1.52843083e+04 -2.28223775e+04 -3.76219978e+04 30 1.69849801e+04 4.00180293e+04 -4.12892853e+04 31 2.70256543e+04 -3.94197967e+04 4.64868972e+04 32 -5.74902042e+03 3.67284491e+04 2.24650896e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Rg (Configuration in file "config-F-Rg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2789.4214363735896 Forces: 1 -2.03439827e+01 -6.19027442e+00 -2.55220345e+01 2 3.61475463e+02 -2.41527618e+02 -2.39035989e+02 3 -1.83439047e+01 -2.69687201e+01 -4.11099039e+01 4 -3.89309583e+02 -2.88437178e+02 2.77907817e+02 5 -3.50218670e+02 -3.39978478e+02 -6.29434698e+01 6 2.65868101e+02 4.91681363e+02 -3.45423151e+02 7 1.10532425e+03 -1.13514140e+03 6.07333498e+01 8 -1.09188729e+03 9.68098093e+02 -2.33799585e+02 9 -6.13673695e+02 2.03392505e+02 -7.19259906e+02 10 -4.56898274e+02 1.56472144e+02 -6.62147874e+02 11 5.94984983e+02 1.00542640e+02 7.31810741e+02 12 -6.27026742e+01 8.18137698e+01 2.45983674e+01 13 -3.98895256e+01 -4.16750945e+02 -2.81938369e+02 14 1.51793869e+02 1.39717779e+02 -8.08628112e+01 15 1.06232854e+03 -3.43801097e+02 -2.10187971e+03 16 3.23976324e+02 3.65998782e+02 8.01833657e+02 17 -8.60344923e+01 -5.55927029e+02 -3.57386681e+02 18 3.15224915e+02 2.95185407e+02 -7.17536708e+02 19 -3.37987105e+02 -3.44498958e+02 6.96351788e+02 20 -6.46163886e+02 4.30129736e+02 8.10766704e+02 21 4.45026207e+02 -1.95656437e+02 -2.87414432e+02 22 5.78347898e+02 -2.20665246e+03 -1.28230685e+03 23 -3.98539845e+00 -5.19172137e+00 3.64659002e+00 24 1.50261902e+03 -1.75712248e+03 8.60462042e+00 25 -7.58276241e+02 -2.88734487e+03 -1.52907004e+03 26 1.67116781e+03 1.35829612e+03 -6.26407042e+02 27 -1.59712439e+03 1.46689647e+03 4.70865680e+02 28 -1.03298425e+03 1.60726307e+03 2.07272767e+03 29 -1.28875848e+03 -3.45220733e+02 4.51946761e+02 30 2.46252042e+02 1.09623724e+03 6.04349372e+02 31 -2.97020868e+01 1.62068190e+03 2.16023047e+03 32 1.99894518e+02 7.14003368e+02 4.17670958e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Rg (Configuration in file "config-T-Rg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2789.4214363735896 Forces: 1 -2.03439827e+01 -6.19027442e+00 -2.55220345e+01 2 3.61475463e+02 -2.41527618e+02 -2.39035989e+02 3 -1.83439047e+01 -2.69687201e+01 -4.11099039e+01 4 -3.89309583e+02 -2.88437178e+02 2.77907817e+02 5 -3.50218670e+02 -3.39978478e+02 -6.29434698e+01 6 2.65868101e+02 4.91681363e+02 -3.45423151e+02 7 1.10532425e+03 -1.13514140e+03 6.07333498e+01 8 -1.09188729e+03 9.68098093e+02 -2.33799585e+02 9 -6.13673695e+02 2.03392505e+02 -7.19259906e+02 10 -4.56898274e+02 1.56472144e+02 -6.62147874e+02 11 5.94984983e+02 1.00542640e+02 7.31810741e+02 12 -6.27026742e+01 8.18137698e+01 2.45983674e+01 13 -3.98895256e+01 -4.16750945e+02 -2.81938369e+02 14 1.51793869e+02 1.39717779e+02 -8.08628112e+01 15 1.06232854e+03 -3.43801097e+02 -2.10187971e+03 16 3.23976324e+02 3.65998782e+02 8.01833657e+02 17 -8.60344923e+01 -5.55927029e+02 -3.57386681e+02 18 3.15224915e+02 2.95185407e+02 -7.17536708e+02 19 -3.37987105e+02 -3.44498958e+02 6.96351788e+02 20 -6.46163886e+02 4.30129736e+02 8.10766704e+02 21 4.45026207e+02 -1.95656437e+02 -2.87414432e+02 22 5.78347898e+02 -2.20665246e+03 -1.28230685e+03 23 -3.98539845e+00 -5.19172137e+00 3.64659002e+00 24 1.50261902e+03 -1.75712248e+03 8.60462042e+00 25 -7.58276241e+02 -2.88734487e+03 -1.52907004e+03 26 1.67116781e+03 1.35829612e+03 -6.26407042e+02 27 -1.59712439e+03 1.46689647e+03 4.70865680e+02 28 -1.03298425e+03 1.60726307e+03 2.07272767e+03 29 -1.28875848e+03 -3.45220733e+02 4.51946761e+02 30 2.46252042e+02 1.09623724e+03 6.04349372e+02 31 -2.97020868e+01 1.62068190e+03 2.16023047e+03 32 1.99894518e+02 7.14003368e+02 4.17670958e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Rh (Configuration in file "config-F-Rh.xyz") ----------------------------------------------------------------------------------------------------- Energy = 18204.539442563673 Forces: 1 -3.73309575e+02 -5.27755690e+02 -8.03357556e+02 2 -1.15626743e+03 5.23718915e+03 -6.83341769e+03 3 -1.59750454e+03 -7.73349572e+03 4.98030361e+03 4 -1.66173831e+03 1.34799290e+03 -6.12823100e+02 5 -3.62767764e+03 -3.35740489e+03 -4.02250056e+03 6 1.96970716e+03 2.88040993e+03 -1.93987684e+03 7 3.31892450e+03 -1.27158250e+03 4.35687685e+03 8 2.56379723e+03 2.47576429e+03 1.64267199e+03 9 -1.12821949e+03 -1.67298860e+03 -9.91627049e+02 10 3.52566260e+03 1.92089995e+03 -3.23621939e+03 11 -4.56790849e+02 -7.20827864e+02 -1.16872000e+03 12 -3.72285263e+03 1.04801152e+03 3.55899834e+03 13 -4.76089955e+02 -1.96999046e+03 -2.46831306e+03 14 7.84355551e+02 1.99124250e+02 -8.89411375e+02 15 5.43430372e+03 5.32259046e+02 -4.28702008e+03 16 -6.63780042e+02 3.25350521e+03 2.09451033e+03 17 -2.06883143e+04 -1.39298733e+03 -2.04301907e+04 18 2.72396397e+03 -6.96200883e+01 -5.54269190e+03 19 2.08441803e+04 -4.05600940e+03 2.07860653e+04 20 -4.62964805e+03 1.76584864e+03 5.16663677e+03 21 -3.34288602e+02 -4.21831968e+02 -1.20955998e+03 22 1.60572012e+03 -1.02677296e+04 -3.48044436e+03 23 1.27081067e+03 -5.94768025e+02 1.38896591e+03 24 3.55872804e+03 -1.53477432e+03 2.91335721e+03 25 -2.20062236e+03 1.55518250e+03 -5.43138422e+01 26 -1.39701318e+03 1.01764270e+03 -2.25494127e+03 27 2.37444652e+03 -1.77081597e+03 8.61638245e+02 28 -4.35353231e+03 3.49109798e+03 7.16700784e+02 29 -4.36702591e+03 1.53183372e+03 3.77160355e+03 30 3.71099196e+02 1.15079301e+03 -3.98984049e+02 31 6.53832691e+02 7.48288498e+03 6.49272553e+03 32 1.83514296e+03 4.72142685e+02 1.89335837e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Rh (Configuration in file "config-T-Rh.xyz") ----------------------------------------------------------------------------------------------------- Energy = 18204.539442563673 Forces: 1 -3.73309575e+02 -5.27755690e+02 -8.03357556e+02 2 -1.15626743e+03 5.23718915e+03 -6.83341769e+03 3 -1.59750454e+03 -7.73349572e+03 4.98030361e+03 4 -1.66173831e+03 1.34799290e+03 -6.12823100e+02 5 -3.62767764e+03 -3.35740489e+03 -4.02250056e+03 6 1.96970716e+03 2.88040993e+03 -1.93987684e+03 7 3.31892450e+03 -1.27158250e+03 4.35687685e+03 8 2.56379723e+03 2.47576429e+03 1.64267199e+03 9 -1.12821949e+03 -1.67298860e+03 -9.91627049e+02 10 3.52566260e+03 1.92089995e+03 -3.23621939e+03 11 -4.56790849e+02 -7.20827864e+02 -1.16872000e+03 12 -3.72285263e+03 1.04801152e+03 3.55899834e+03 13 -4.76089955e+02 -1.96999046e+03 -2.46831306e+03 14 7.84355551e+02 1.99124250e+02 -8.89411375e+02 15 5.43430372e+03 5.32259046e+02 -4.28702008e+03 16 -6.63780042e+02 3.25350521e+03 2.09451033e+03 17 -2.06883143e+04 -1.39298733e+03 -2.04301907e+04 18 2.72396397e+03 -6.96200883e+01 -5.54269190e+03 19 2.08441803e+04 -4.05600940e+03 2.07860653e+04 20 -4.62964805e+03 1.76584864e+03 5.16663677e+03 21 -3.34288602e+02 -4.21831968e+02 -1.20955998e+03 22 1.60572012e+03 -1.02677296e+04 -3.48044436e+03 23 1.27081067e+03 -5.94768025e+02 1.38896591e+03 24 3.55872804e+03 -1.53477432e+03 2.91335721e+03 25 -2.20062236e+03 1.55518250e+03 -5.43138422e+01 26 -1.39701318e+03 1.01764270e+03 -2.25494127e+03 27 2.37444652e+03 -1.77081597e+03 8.61638245e+02 28 -4.35353231e+03 3.49109798e+03 7.16700784e+02 29 -4.36702591e+03 1.53183372e+03 3.77160355e+03 30 3.71099196e+02 1.15079301e+03 -3.98984049e+02 31 6.53832691e+02 7.48288498e+03 6.49272553e+03 32 1.83514296e+03 4.72142685e+02 1.89335837e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Rn (Configuration in file "config-F-Rn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 319.3803579718695 Forces: 1 -1.53686017e+01 -1.19736969e+01 -1.36567531e+01 2 -1.55371669e+01 2.93758542e+00 -6.47630909e+01 3 1.22676682e+01 -1.00643105e+01 4.61473110e+00 4 -1.08673603e+02 -1.65677175e+02 5.28966097e+01 5 -2.39199069e+01 -4.63810208e+01 -4.77149580e+01 6 4.73910038e+01 2.09602466e+00 -4.14522293e+01 7 7.49981765e+01 -1.59540530e+02 -1.04074279e+02 8 -4.90094005e+01 7.98336380e+01 6.48971577e+01 9 -2.65137062e+01 7.13143453e+01 -7.49658001e+01 10 -4.97282920e+01 2.17282275e+01 -5.49154745e+01 11 1.27178652e+02 9.29779625e+01 1.03711636e+01 12 -6.58781617e+00 3.88705606e+01 -2.60800387e+01 13 -3.71870133e+01 -5.58306389e+01 -2.78689960e+01 14 6.51066288e+01 6.27951552e+01 -3.06571836e+01 15 1.31855680e+01 -2.87803980e+01 7.38853711e+00 16 7.28487930e+00 1.25573153e+01 8.57598524e+01 17 -2.11222222e+01 -6.46511156e+01 -6.06401031e+01 18 -1.94505107e+01 -1.34386941e+02 -1.25918763e+02 19 -3.67811151e+00 -9.69978510e+00 1.18688292e+01 20 -1.51641526e+01 5.03260559e+01 7.36604458e+01 21 -9.40314256e+01 -1.23228113e+02 -8.15453324e+01 22 9.59958139e+01 1.51091403e+02 1.05006395e+02 23 6.43266084e+01 -2.14336170e+01 8.60761795e+01 24 -3.86549355e+01 1.80568716e+01 8.13644259e+01 25 -4.05340041e+01 -2.86229255e+01 4.76354665e+01 26 7.41126441e+01 1.19253011e+01 -7.08121154e+01 27 -3.45113815e+01 1.35487337e+02 1.65902021e+02 28 -6.73305011e+01 1.67463234e+01 7.30722840e+01 29 4.73030693e+01 5.33848676e+01 -8.56193960e+01 30 7.74002536e+00 1.59384080e+01 8.74121026e+00 31 3.59389276e+01 6.41262468e+00 2.10026582e+01 32 -5.82691352e+00 1.57902600e+01 1.04265461e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Rn (Configuration in file "config-T-Rn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 319.3803579718695 Forces: 1 -1.53686017e+01 -1.19736969e+01 -1.36567531e+01 2 -1.55371669e+01 2.93758542e+00 -6.47630909e+01 3 1.22676682e+01 -1.00643105e+01 4.61473110e+00 4 -1.08673603e+02 -1.65677175e+02 5.28966097e+01 5 -2.39199069e+01 -4.63810208e+01 -4.77149580e+01 6 4.73910038e+01 2.09602466e+00 -4.14522293e+01 7 7.49981765e+01 -1.59540530e+02 -1.04074279e+02 8 -4.90094005e+01 7.98336380e+01 6.48971577e+01 9 -2.65137062e+01 7.13143453e+01 -7.49658001e+01 10 -4.97282920e+01 2.17282275e+01 -5.49154745e+01 11 1.27178652e+02 9.29779625e+01 1.03711636e+01 12 -6.58781617e+00 3.88705606e+01 -2.60800387e+01 13 -3.71870133e+01 -5.58306389e+01 -2.78689960e+01 14 6.51066288e+01 6.27951552e+01 -3.06571836e+01 15 1.31855680e+01 -2.87803980e+01 7.38853711e+00 16 7.28487930e+00 1.25573153e+01 8.57598524e+01 17 -2.11222222e+01 -6.46511156e+01 -6.06401031e+01 18 -1.94505107e+01 -1.34386941e+02 -1.25918763e+02 19 -3.67811151e+00 -9.69978510e+00 1.18688292e+01 20 -1.51641526e+01 5.03260559e+01 7.36604458e+01 21 -9.40314256e+01 -1.23228113e+02 -8.15453324e+01 22 9.59958139e+01 1.51091403e+02 1.05006395e+02 23 6.43266084e+01 -2.14336170e+01 8.60761795e+01 24 -3.86549355e+01 1.80568716e+01 8.13644259e+01 25 -4.05340041e+01 -2.86229255e+01 4.76354665e+01 26 7.41126441e+01 1.19253011e+01 -7.08121154e+01 27 -3.45113815e+01 1.35487337e+02 1.65902021e+02 28 -6.73305011e+01 1.67463234e+01 7.30722840e+01 29 4.73030693e+01 5.33848676e+01 -8.56193960e+01 30 7.74002536e+00 1.59384080e+01 8.74121026e+00 31 3.59389276e+01 6.41262468e+00 2.10026582e+01 32 -5.82691352e+00 1.57902600e+01 1.04265461e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ru (Configuration in file "config-F-Ru.xyz") ----------------------------------------------------------------------------------------------------- Energy = 58136.227590209506 Forces: 1 -1.16925988e+03 -3.80359978e+02 -9.64940989e+02 2 1.64706011e+03 -2.79800526e+03 -8.06046053e+02 3 -1.97742213e+03 -1.21659935e+03 -1.12998516e+03 4 -9.11009695e+03 -5.14720699e+04 -4.73757049e+04 5 -4.01077979e+03 -9.64636368e+03 -6.09443509e+03 6 1.73650937e+04 3.10390301e+03 -1.51811298e+04 7 1.33082603e+04 -1.38649034e+04 6.30003944e+03 8 -2.04994785e+04 7.04545937e+03 6.79929465e+03 9 -4.16133754e+04 -6.01455542e+04 -4.84524270e+02 10 4.37929384e+04 5.37349839e+04 -1.29958216e+04 11 1.17559018e+04 -7.29355842e+03 -1.08560945e+04 12 -7.39097825e+03 1.04270095e+04 1.05881687e+04 13 -1.05480868e+04 -1.03323815e+03 -4.48952940e+03 14 -2.12660048e+04 8.21010416e+04 -4.99937810e+04 15 3.25092600e+04 -7.47586683e+04 5.15180603e+04 16 -1.61738819e+03 1.65870462e+03 1.60489733e+03 17 -1.81160725e+02 -3.75372582e+02 -1.86023290e+02 18 -1.29859836e+04 6.45315992e+03 -8.16681411e+03 19 8.99931256e+00 -2.01515693e+03 2.08505898e+03 20 -1.35879557e+03 4.12106450e+02 7.60874765e+02 21 6.89403880e+03 -1.26202931e+04 1.40678172e+03 22 2.47798794e+03 1.45709630e+04 -8.93060763e+03 23 -6.68997995e+02 -1.50532672e+04 9.34756865e+03 24 5.71656376e+03 -1.28916849e+03 8.52537406e+03 25 -2.78952241e+03 4.88045126e+04 5.39961134e+04 26 9.52300251e+02 9.51843532e+03 7.45929113e+03 27 -1.82932303e+03 4.84074714e+03 2.12793362e+03 28 -1.33300576e+01 1.18824794e+01 1.30484479e+01 29 8.60976368e+02 8.66542234e+03 4.29231622e+03 30 2.48641305e+03 5.05992065e+03 -6.01797295e+03 31 1.71817727e+03 -5.98924320e+03 5.92332784e+03 32 -2.46398709e+03 3.54357021e+03 9.25261427e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ru (Configuration in file "config-T-Ru.xyz") ----------------------------------------------------------------------------------------------------- Energy = 58136.227590209506 Forces: 1 -1.16925988e+03 -3.80359978e+02 -9.64940989e+02 2 1.64706011e+03 -2.79800526e+03 -8.06046053e+02 3 -1.97742213e+03 -1.21659935e+03 -1.12998516e+03 4 -9.11009695e+03 -5.14720699e+04 -4.73757049e+04 5 -4.01077979e+03 -9.64636368e+03 -6.09443509e+03 6 1.73650937e+04 3.10390301e+03 -1.51811298e+04 7 1.33082603e+04 -1.38649034e+04 6.30003944e+03 8 -2.04994785e+04 7.04545937e+03 6.79929465e+03 9 -4.16133754e+04 -6.01455542e+04 -4.84524270e+02 10 4.37929384e+04 5.37349839e+04 -1.29958216e+04 11 1.17559018e+04 -7.29355842e+03 -1.08560945e+04 12 -7.39097825e+03 1.04270095e+04 1.05881687e+04 13 -1.05480868e+04 -1.03323815e+03 -4.48952940e+03 14 -2.12660048e+04 8.21010416e+04 -4.99937810e+04 15 3.25092600e+04 -7.47586683e+04 5.15180603e+04 16 -1.61738819e+03 1.65870462e+03 1.60489733e+03 17 -1.81160725e+02 -3.75372582e+02 -1.86023290e+02 18 -1.29859836e+04 6.45315992e+03 -8.16681411e+03 19 8.99931256e+00 -2.01515693e+03 2.08505898e+03 20 -1.35879557e+03 4.12106450e+02 7.60874765e+02 21 6.89403880e+03 -1.26202931e+04 1.40678172e+03 22 2.47798794e+03 1.45709630e+04 -8.93060763e+03 23 -6.68997995e+02 -1.50532672e+04 9.34756865e+03 24 5.71656376e+03 -1.28916849e+03 8.52537406e+03 25 -2.78952241e+03 4.88045126e+04 5.39961134e+04 26 9.52300251e+02 9.51843532e+03 7.45929113e+03 27 -1.82932303e+03 4.84074714e+03 2.12793362e+03 28 -1.33300576e+01 1.18824794e+01 1.30484479e+01 29 8.60976368e+02 8.66542234e+03 4.29231622e+03 30 2.48641305e+03 5.05992065e+03 -6.01797295e+03 31 1.71817727e+03 -5.98924320e+03 5.92332784e+03 32 -2.46398709e+03 3.54357021e+03 9.25261427e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = S (Configuration in file "config-F-S.xyz") ----------------------------------------------------------------------------------------------------- Energy = 749.0151945306187 Forces: 1 -3.06733307e+02 -5.56345445e+02 -2.22357290e+02 2 4.63389152e+02 4.57483692e+02 6.03774569e+01 3 -4.75957469e+02 -1.54109590e+02 6.72517604e+02 4 -3.39394509e+01 -7.18372900e+01 2.66488797e+02 5 4.46666226e+02 1.22890125e+02 -7.17263817e+02 6 1.14006944e+02 2.38433645e+01 -1.21245554e+02 7 1.33086102e+03 -9.75921442e+02 -1.25979959e+03 8 -3.20710461e+02 8.60856257e+02 -6.48556736e+02 9 -1.00649565e+02 1.92108277e+02 -7.62814165e+01 10 4.68491268e+01 4.63226909e+01 -1.08881529e+02 11 8.66907330e+00 -2.84921649e+02 -1.36978117e+02 12 -3.46867889e+02 4.09854333e+01 -1.66019415e+02 13 -5.31482240e+01 -2.71915998e-01 -3.73014873e+01 14 -3.59078940e+00 -2.40474158e+00 1.12444492e+01 15 1.45966985e+03 -7.76808771e+02 -1.65176946e+03 16 9.90728059e+01 2.24002918e+02 -2.75762852e+02 17 -1.65358789e+01 -1.46756394e+01 -5.58672595e+01 18 5.35466573e+01 -6.56624253e+01 -5.15208812e+01 19 4.83759318e+01 8.20002277e+00 6.58969188e+00 20 -2.68724897e+01 1.35994717e+01 2.02346790e+01 21 -1.29726899e+03 -7.35206212e+02 1.43047413e+03 22 1.78132889e+02 8.62870897e+02 6.80646065e+02 23 1.32237682e+02 -1.89392439e+02 4.15493896e+01 24 -2.37209575e+02 1.12160446e+02 -6.65446519e+01 25 -3.44184466e+01 2.13436793e+01 -1.25990499e+01 26 1.35488215e+02 1.49928105e+02 5.00309504e+02 27 3.02152221e+01 4.95699248e+01 4.99145198e+01 28 8.33022315e+00 -1.08013323e+01 -1.04533347e+01 29 -2.62793024e+03 -4.67868917e+02 1.74604930e+03 30 1.25576735e+03 1.04533411e+03 1.57372439e+02 31 7.11263208e+01 8.66727031e+01 -1.06480995e+01 32 -5.71902218e-01 -1.19443094e+01 -1.39174853e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = S (Configuration in file "config-T-S.xyz") ----------------------------------------------------------------------------------------------------- Energy = 749.0151945306187 Forces: 1 -3.06733307e+02 -5.56345445e+02 -2.22357290e+02 2 4.63389152e+02 4.57483692e+02 6.03774569e+01 3 -4.75957469e+02 -1.54109590e+02 6.72517604e+02 4 -3.39394509e+01 -7.18372900e+01 2.66488797e+02 5 4.46666226e+02 1.22890125e+02 -7.17263817e+02 6 1.14006944e+02 2.38433645e+01 -1.21245554e+02 7 1.33086102e+03 -9.75921442e+02 -1.25979959e+03 8 -3.20710461e+02 8.60856257e+02 -6.48556736e+02 9 -1.00649565e+02 1.92108277e+02 -7.62814165e+01 10 4.68491268e+01 4.63226909e+01 -1.08881529e+02 11 8.66907330e+00 -2.84921649e+02 -1.36978117e+02 12 -3.46867889e+02 4.09854333e+01 -1.66019415e+02 13 -5.31482240e+01 -2.71915998e-01 -3.73014873e+01 14 -3.59078940e+00 -2.40474158e+00 1.12444492e+01 15 1.45966985e+03 -7.76808771e+02 -1.65176946e+03 16 9.90728059e+01 2.24002918e+02 -2.75762852e+02 17 -1.65358789e+01 -1.46756394e+01 -5.58672595e+01 18 5.35466573e+01 -6.56624253e+01 -5.15208812e+01 19 4.83759318e+01 8.20002277e+00 6.58969188e+00 20 -2.68724897e+01 1.35994717e+01 2.02346790e+01 21 -1.29726899e+03 -7.35206212e+02 1.43047413e+03 22 1.78132889e+02 8.62870897e+02 6.80646065e+02 23 1.32237682e+02 -1.89392439e+02 4.15493896e+01 24 -2.37209575e+02 1.12160446e+02 -6.65446519e+01 25 -3.44184466e+01 2.13436793e+01 -1.25990499e+01 26 1.35488215e+02 1.49928105e+02 5.00309504e+02 27 3.02152221e+01 4.95699248e+01 4.99145198e+01 28 8.33022315e+00 -1.08013323e+01 -1.04533347e+01 29 -2.62793024e+03 -4.67868917e+02 1.74604930e+03 30 1.25576735e+03 1.04533411e+03 1.57372439e+02 31 7.11263208e+01 8.66727031e+01 -1.06480995e+01 32 -5.71902218e-01 -1.19443094e+01 -1.39174853e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Sb (Configuration in file "config-F-Sb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 54434.64232891041 Forces: 1 -1.55884764e+03 -1.61915173e+03 -1.12131508e+03 2 -1.02428000e+04 1.12306390e+04 -2.59247293e+03 3 -2.76096316e+03 -3.37233501e+03 4.29737482e+03 4 -8.98388577e+02 -3.22050019e+02 6.40076925e+02 5 1.31114995e+04 -9.62746482e+03 -4.15914428e+03 6 3.05505897e+02 3.20878630e+03 -5.56156643e+03 7 1.76581639e+02 -4.75377286e+03 3.91127647e+03 8 1.53329169e+03 1.92262879e+03 1.87407439e+03 9 -4.04895190e+03 -1.17943166e+04 -1.43510114e+04 10 -2.98857323e+03 3.62206534e+03 -6.21800839e+02 11 3.39320893e+04 -1.42071951e+04 -5.97730507e+03 12 -1.90216867e+04 3.18586357e+04 4.24364955e+03 13 1.19048348e+03 -6.17972183e+03 -1.96163991e+03 14 3.92135277e+03 3.42358558e+03 -1.51146925e+03 15 3.54583845e+03 1.23175579e+04 -1.26651943e+04 16 -1.39448960e+03 7.98311786e+02 2.31453472e+03 17 -3.64354168e+04 -9.82672703e+04 -7.40767223e+04 18 2.16688913e+04 -1.58449932e+04 -4.63744809e+03 19 -2.56031319e+04 4.92923997e+03 3.11536698e+04 20 2.84697185e+04 9.60775743e+04 7.94515917e+04 21 1.98636446e+04 -1.16786078e+04 -3.37729588e+04 22 3.01022969e+03 -1.66707393e+04 9.33359230e+03 23 2.37484714e+04 -2.24248310e+04 -5.15883332e+03 24 -2.34357288e+04 1.68293958e+04 9.80132575e+03 25 -3.05871326e+04 1.17420836e+04 1.26557383e+04 26 2.70392153e+03 2.64567428e+03 -1.70570497e+03 27 1.23686706e+03 -6.87269929e+01 2.17910969e+03 28 -2.86164426e+03 1.20614688e+02 2.78754770e+03 29 -7.78418252e+03 2.86313304e+03 -2.53181002e+03 30 2.49662487e+03 1.02466912e+03 -1.07040069e+03 31 1.05584252e+04 8.15241129e+03 4.48751867e+03 32 -1.85149921e+03 4.06417029e+03 4.34571704e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Sb (Configuration in file "config-T-Sb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 54434.64232891041 Forces: 1 -1.55884764e+03 -1.61915173e+03 -1.12131508e+03 2 -1.02428000e+04 1.12306390e+04 -2.59247293e+03 3 -2.76096316e+03 -3.37233501e+03 4.29737482e+03 4 -8.98388577e+02 -3.22050019e+02 6.40076925e+02 5 1.31114995e+04 -9.62746482e+03 -4.15914428e+03 6 3.05505897e+02 3.20878630e+03 -5.56156643e+03 7 1.76581639e+02 -4.75377286e+03 3.91127647e+03 8 1.53329169e+03 1.92262879e+03 1.87407439e+03 9 -4.04895190e+03 -1.17943166e+04 -1.43510114e+04 10 -2.98857323e+03 3.62206534e+03 -6.21800839e+02 11 3.39320893e+04 -1.42071951e+04 -5.97730507e+03 12 -1.90216867e+04 3.18586357e+04 4.24364955e+03 13 1.19048348e+03 -6.17972183e+03 -1.96163991e+03 14 3.92135277e+03 3.42358558e+03 -1.51146925e+03 15 3.54583845e+03 1.23175579e+04 -1.26651943e+04 16 -1.39448960e+03 7.98311786e+02 2.31453472e+03 17 -3.64354168e+04 -9.82672703e+04 -7.40767223e+04 18 2.16688913e+04 -1.58449932e+04 -4.63744809e+03 19 -2.56031319e+04 4.92923997e+03 3.11536698e+04 20 2.84697185e+04 9.60775743e+04 7.94515917e+04 21 1.98636446e+04 -1.16786078e+04 -3.37729588e+04 22 3.01022969e+03 -1.66707393e+04 9.33359230e+03 23 2.37484714e+04 -2.24248310e+04 -5.15883332e+03 24 -2.34357288e+04 1.68293958e+04 9.80132575e+03 25 -3.05871326e+04 1.17420836e+04 1.26557383e+04 26 2.70392153e+03 2.64567428e+03 -1.70570497e+03 27 1.23686706e+03 -6.87269929e+01 2.17910969e+03 28 -2.86164426e+03 1.20614688e+02 2.78754770e+03 29 -7.78418252e+03 2.86313304e+03 -2.53181002e+03 30 2.49662487e+03 1.02466912e+03 -1.07040069e+03 31 1.05584252e+04 8.15241129e+03 4.48751867e+03 32 -1.85149921e+03 4.06417029e+03 4.34571704e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Sc (Configuration in file "config-F-Sc.xyz") ----------------------------------------------------------------------------------------------------- Energy = 162970.03297728352 Forces: 1 -2.42929718e+03 -1.69541832e+03 -2.14219372e+03 2 4.01376207e+04 -8.66000077e+04 -4.26313053e+04 3 -1.13263655e+04 -4.28205780e+04 -3.62889728e+04 4 -4.40004287e+04 -3.84017526e+04 2.24328315e+04 5 -1.87238794e+04 -2.04318207e+04 -2.71232201e+04 6 7.65569392e+03 1.06007821e+04 -1.57064440e+04 7 2.75790849e+04 -1.22878332e+04 1.85980430e+04 8 -3.09005285e+03 4.33966918e+03 1.54312778e+04 9 -1.20001729e+05 4.25489131e+04 -8.07361364e+04 10 1.97489572e+03 2.25053176e+03 -4.09328733e+03 11 9.51773534e+04 6.56112742e+04 8.82908044e+04 12 -1.13577536e+04 1.65654969e+04 -4.63933730e+03 13 1.96538050e+04 2.57565145e+04 -1.80495598e+04 14 7.65968644e+02 1.00398034e+03 -7.14285975e+02 15 2.43313290e+04 5.32496785e+04 -5.65843830e+04 16 -2.11108179e+03 6.66302430e+04 -7.38988895e+04 17 -2.19801516e+04 -3.86839623e+04 -3.37585596e+04 18 1.03951628e+04 3.68422568e+04 3.82958570e+04 19 -1.88375118e+04 -4.73692198e+04 1.82764997e+04 20 -7.19860321e+03 3.33611968e+04 2.55445733e+04 21 -2.47474545e+03 -6.08947905e+03 5.08916430e+03 22 -9.15804304e+03 -5.30817826e+04 6.06156061e+04 23 9.25908140e+02 -4.96089048e+02 7.77118517e+02 24 3.90647377e+04 4.02104261e+04 7.40083312e+03 25 -4.21171673e+04 -4.83506569e+04 -2.82725875e+04 26 4.30242897e+04 6.45943553e+04 -2.69364542e+04 27 3.16059482e+04 -4.66650509e+04 3.11442501e+04 28 -4.13700864e+04 3.19309135e+04 3.89831496e+04 29 -5.62941681e+03 -6.86031501e+04 6.50107649e+04 30 1.30256274e+04 8.72764182e+03 4.21610764e+03 31 3.22867512e+03 2.81108254e+03 7.33583645e+03 32 3.26021353e+03 4.54184484e+03 4.13289916e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Sc (Configuration in file "config-T-Sc.xyz") ----------------------------------------------------------------------------------------------------- Energy = 162970.03297728352 Forces: 1 -2.42929718e+03 -1.69541832e+03 -2.14219372e+03 2 4.01376207e+04 -8.66000077e+04 -4.26313053e+04 3 -1.13263655e+04 -4.28205780e+04 -3.62889728e+04 4 -4.40004287e+04 -3.84017526e+04 2.24328315e+04 5 -1.87238794e+04 -2.04318207e+04 -2.71232201e+04 6 7.65569392e+03 1.06007821e+04 -1.57064440e+04 7 2.75790849e+04 -1.22878332e+04 1.85980430e+04 8 -3.09005285e+03 4.33966918e+03 1.54312778e+04 9 -1.20001729e+05 4.25489131e+04 -8.07361364e+04 10 1.97489572e+03 2.25053176e+03 -4.09328733e+03 11 9.51773534e+04 6.56112742e+04 8.82908044e+04 12 -1.13577536e+04 1.65654969e+04 -4.63933730e+03 13 1.96538050e+04 2.57565145e+04 -1.80495598e+04 14 7.65968644e+02 1.00398034e+03 -7.14285975e+02 15 2.43313290e+04 5.32496785e+04 -5.65843830e+04 16 -2.11108179e+03 6.66302430e+04 -7.38988895e+04 17 -2.19801516e+04 -3.86839623e+04 -3.37585596e+04 18 1.03951628e+04 3.68422568e+04 3.82958570e+04 19 -1.88375118e+04 -4.73692198e+04 1.82764997e+04 20 -7.19860321e+03 3.33611968e+04 2.55445733e+04 21 -2.47474545e+03 -6.08947905e+03 5.08916430e+03 22 -9.15804304e+03 -5.30817826e+04 6.06156061e+04 23 9.25908140e+02 -4.96089048e+02 7.77118517e+02 24 3.90647377e+04 4.02104261e+04 7.40083312e+03 25 -4.21171673e+04 -4.83506569e+04 -2.82725875e+04 26 4.30242897e+04 6.45943553e+04 -2.69364542e+04 27 3.16059482e+04 -4.66650509e+04 3.11442501e+04 28 -4.13700864e+04 3.19309135e+04 3.89831496e+04 29 -5.62941681e+03 -6.86031501e+04 6.50107649e+04 30 1.30256274e+04 8.72764182e+03 4.21610764e+03 31 3.22867512e+03 2.81108254e+03 7.33583645e+03 32 3.26021353e+03 4.54184484e+03 4.13289916e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Se (Configuration in file "config-F-Se.xyz") ----------------------------------------------------------------------------------------------------- Energy = 8528.56034959677 Forces: 1 -2.42039734e+01 -1.27376116e+02 -1.41887464e+02 2 -1.04025673e+04 -6.80561267e+03 -3.02845751e+03 3 -8.30901044e+02 -1.32422006e+03 -9.09632606e+02 4 -1.83382092e+02 9.97726526e+01 2.02525178e+02 5 -5.54572933e+03 -5.91774128e+03 -2.35860845e+03 6 5.88211113e+03 5.82635080e+03 1.81825982e+03 7 5.86445340e+01 -1.30159750e+02 1.62862556e+02 8 2.85536856e+03 -1.27921096e+03 3.08944049e+03 9 -1.31683098e+03 7.85034857e+02 -4.48363278e+02 10 -2.98618319e+01 2.58014496e+01 -2.85728999e+01 11 -3.56047723e+03 -1.59997070e+04 -1.10603161e+04 12 -1.42389673e+01 1.89082568e-01 7.52940647e+00 13 9.15337438e+03 8.11391146e+03 3.70993937e+01 14 -1.84944945e+00 2.99905856e+00 1.65119171e+00 15 1.87625239e+02 6.98885543e+01 -1.80632871e+02 16 4.00547542e+02 3.66223236e+02 -9.75666592e+02 17 -1.00824830e+02 -3.51565625e+02 -5.69042754e+01 18 -1.07961244e+03 1.89762855e+03 7.23663529e+02 19 -2.22467718e+03 -1.23886376e+03 1.59011617e+03 20 -1.09755240e+03 -1.98326099e+03 1.38476107e+03 21 1.86123715e+03 -2.40902700e+03 -1.70695910e+03 22 2.28548890e+03 -3.10910309e+03 -1.88539597e+03 23 7.05106333e+02 -6.61542610e+02 8.77457989e+01 24 5.81466408e+02 2.21770594e+03 1.33893519e+03 25 -1.63400455e+03 1.44717692e+03 -5.62182743e+02 26 3.67031651e+03 1.63820271e+04 9.83670483e+03 27 1.14152791e+03 6.13780373e+02 6.50428607e+02 28 -1.72619678e+01 7.63361653e+01 4.71599762e+01 29 -2.44440869e+03 3.68951182e+02 -1.43461106e+03 30 5.93609182e+02 6.18011924e+01 2.62504169e+02 31 1.00327426e+03 1.35917513e+03 2.32696571e+03 32 1.28686235e+02 1.62263711e+03 1.20983789e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Se (Configuration in file "config-T-Se.xyz") ----------------------------------------------------------------------------------------------------- Energy = 8528.56034959677 Forces: 1 -2.42039734e+01 -1.27376116e+02 -1.41887464e+02 2 -1.04025673e+04 -6.80561267e+03 -3.02845751e+03 3 -8.30901044e+02 -1.32422006e+03 -9.09632606e+02 4 -1.83382092e+02 9.97726526e+01 2.02525178e+02 5 -5.54572933e+03 -5.91774128e+03 -2.35860845e+03 6 5.88211113e+03 5.82635080e+03 1.81825982e+03 7 5.86445340e+01 -1.30159750e+02 1.62862556e+02 8 2.85536856e+03 -1.27921096e+03 3.08944049e+03 9 -1.31683098e+03 7.85034857e+02 -4.48363278e+02 10 -2.98618319e+01 2.58014496e+01 -2.85728999e+01 11 -3.56047723e+03 -1.59997070e+04 -1.10603161e+04 12 -1.42389673e+01 1.89082568e-01 7.52940647e+00 13 9.15337438e+03 8.11391146e+03 3.70993937e+01 14 -1.84944945e+00 2.99905856e+00 1.65119171e+00 15 1.87625239e+02 6.98885543e+01 -1.80632871e+02 16 4.00547542e+02 3.66223236e+02 -9.75666592e+02 17 -1.00824830e+02 -3.51565625e+02 -5.69042754e+01 18 -1.07961244e+03 1.89762855e+03 7.23663529e+02 19 -2.22467718e+03 -1.23886376e+03 1.59011617e+03 20 -1.09755240e+03 -1.98326099e+03 1.38476107e+03 21 1.86123715e+03 -2.40902700e+03 -1.70695910e+03 22 2.28548890e+03 -3.10910309e+03 -1.88539597e+03 23 7.05106333e+02 -6.61542610e+02 8.77457989e+01 24 5.81466408e+02 2.21770594e+03 1.33893519e+03 25 -1.63400455e+03 1.44717692e+03 -5.62182743e+02 26 3.67031651e+03 1.63820271e+04 9.83670483e+03 27 1.14152791e+03 6.13780373e+02 6.50428607e+02 28 -1.72619678e+01 7.63361653e+01 4.71599762e+01 29 -2.44440869e+03 3.68951182e+02 -1.43461106e+03 30 5.93609182e+02 6.18011924e+01 2.62504169e+02 31 1.00327426e+03 1.35917513e+03 2.32696571e+03 32 1.28686235e+02 1.62263711e+03 1.20983789e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Sg (Configuration in file "config-F-Sg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 50793.597569132595 Forces: 1 -3.44994570e+03 -4.85648390e+03 -2.85823269e+03 2 5.85700173e+03 2.63549171e+03 -7.46180309e+03 3 7.98874613e+03 -4.02570394e+03 -2.04203026e+03 4 -7.64117666e+03 -2.98978999e+03 1.54019666e+04 5 2.42492421e+03 -3.49085108e+03 -1.46755401e+03 6 1.01455070e+03 2.22443819e+02 -8.90169100e+02 7 4.48593875e+03 -4.15197999e+03 -8.20675020e+02 8 -9.75904204e+03 3.07955570e+03 -8.32881660e+03 9 -7.29848107e+03 4.72704768e+03 -1.06282630e+04 10 6.98205643e+03 8.14289892e+03 -1.19286826e+04 11 2.03292903e+03 -8.83044973e+03 -9.90279038e+02 12 -9.73557082e+03 6.98760930e+03 6.53184989e+03 13 2.29654538e+03 -3.13083223e+03 -2.71549942e+03 14 8.90798078e+03 4.38303015e+03 -1.21412171e+04 15 1.95294132e+04 -2.12653330e+04 -2.38100034e+03 16 -1.92540956e+04 2.05883113e+04 5.48559615e+03 17 -6.91716377e+03 -2.16349094e+03 4.52893853e+03 18 5.61545026e+03 -5.43837886e+03 -8.71320416e+03 19 -1.22910128e+03 -5.32960026e+03 3.94038974e+03 20 -7.21412319e+03 -1.21038778e+04 9.21614311e+03 21 -2.43938965e+04 -1.66172461e+04 -2.01969915e+04 22 9.17648723e+03 4.49128633e+03 4.34762677e+03 23 5.15304009e+04 -1.31210126e+04 1.21895655e+04 24 -2.55433931e+04 2.43674878e+04 1.47422056e+04 25 -9.20102893e+03 1.34053705e+04 -1.51813888e+04 26 1.08461752e+03 7.13773077e+03 5.48951042e+03 27 6.36632370e+03 4.82844383e+03 1.36548399e+04 28 -8.38402925e+02 9.97909904e+02 8.27256145e+02 29 -1.35906232e+04 -9.17687994e+03 5.87235791e+03 30 1.53283374e+04 1.78852402e+04 -1.33778824e+04 31 5.20227989e+03 -1.37910670e+04 1.21719746e+04 32 -9.75793849e+03 6.60311960e+03 7.72346821e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Sg (Configuration in file "config-T-Sg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 50793.597569132595 Forces: 1 -3.44994570e+03 -4.85648390e+03 -2.85823269e+03 2 5.85700173e+03 2.63549171e+03 -7.46180309e+03 3 7.98874613e+03 -4.02570394e+03 -2.04203026e+03 4 -7.64117666e+03 -2.98978999e+03 1.54019666e+04 5 2.42492421e+03 -3.49085108e+03 -1.46755401e+03 6 1.01455070e+03 2.22443819e+02 -8.90169100e+02 7 4.48593875e+03 -4.15197999e+03 -8.20675020e+02 8 -9.75904204e+03 3.07955570e+03 -8.32881660e+03 9 -7.29848107e+03 4.72704768e+03 -1.06282630e+04 10 6.98205643e+03 8.14289892e+03 -1.19286826e+04 11 2.03292903e+03 -8.83044973e+03 -9.90279038e+02 12 -9.73557082e+03 6.98760930e+03 6.53184989e+03 13 2.29654538e+03 -3.13083223e+03 -2.71549942e+03 14 8.90798078e+03 4.38303015e+03 -1.21412171e+04 15 1.95294132e+04 -2.12653330e+04 -2.38100034e+03 16 -1.92540956e+04 2.05883113e+04 5.48559615e+03 17 -6.91716377e+03 -2.16349094e+03 4.52893853e+03 18 5.61545026e+03 -5.43837886e+03 -8.71320416e+03 19 -1.22910128e+03 -5.32960026e+03 3.94038974e+03 20 -7.21412319e+03 -1.21038778e+04 9.21614311e+03 21 -2.43938965e+04 -1.66172461e+04 -2.01969915e+04 22 9.17648723e+03 4.49128633e+03 4.34762677e+03 23 5.15304009e+04 -1.31210126e+04 1.21895655e+04 24 -2.55433931e+04 2.43674878e+04 1.47422056e+04 25 -9.20102893e+03 1.34053705e+04 -1.51813888e+04 26 1.08461752e+03 7.13773077e+03 5.48951042e+03 27 6.36632370e+03 4.82844383e+03 1.36548399e+04 28 -8.38402925e+02 9.97909904e+02 8.27256145e+02 29 -1.35906232e+04 -9.17687994e+03 5.87235791e+03 30 1.53283374e+04 1.78852402e+04 -1.33778824e+04 31 5.20227989e+03 -1.37910670e+04 1.21719746e+04 32 -9.75793849e+03 6.60311960e+03 7.72346821e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Si (Configuration in file "config-F-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1028.8064271323467 Forces: 1 -9.97511699e-01 3.26895014e+00 1.61528737e+00 2 -2.51125905e+01 1.08488031e+02 -1.95929653e+02 3 -4.45157221e+01 -2.96577369e+02 1.05562329e+01 4 -1.19132304e+02 8.93044620e+01 -1.60502932e+02 5 -1.73067312e+03 -1.33508792e+03 -6.70694523e+02 6 9.65070648e+02 1.28947637e+03 -6.60227867e+02 7 9.09800556e+02 -3.85582920e+02 9.52198770e+02 8 3.22346101e+00 4.01897826e+02 3.25626737e+02 9 4.30225717e+02 -1.75324384e+03 -1.38919685e+03 10 -2.46167764e+02 2.31391400e+02 -1.03308228e+01 11 -2.73962351e+01 1.89691864e+01 8.53038735e+01 12 -4.80781669e+02 1.76485284e+03 1.34858960e+03 13 2.05261902e+02 -3.11385564e+02 -8.65888990e+01 14 1.17356753e+02 7.42508761e+01 -8.89371885e+01 15 1.16785031e+01 -5.12556043e+01 1.66848450e+01 16 -4.99307435e+01 5.10456219e+01 1.03333831e+02 17 -1.03069428e+02 -1.80656944e+02 9.12928940e+01 18 3.21198142e+02 3.47739197e+01 9.51483384e+01 19 -2.25171638e+01 2.67459681e+00 9.28532274e+00 20 -1.72236014e+02 -2.89596815e+02 5.11094722e+02 21 -6.46632834e+02 2.29167633e+01 -5.36139877e+02 22 1.65360684e+02 2.02462926e+02 3.43817059e+01 23 4.88977231e+02 -1.35970691e+02 5.59824360e+02 24 4.75637952e+02 -6.83429930e+02 2.77080524e+02 25 -5.13977737e+02 2.94945842e+02 -6.72560367e+02 26 -5.74031514e+00 1.16269286e+03 -7.69158583e+02 27 -2.51046477e+02 -3.46366852e+02 1.05729308e+03 28 4.60658011e+00 -6.01435648e+00 -1.12812888e+00 29 2.50839666e+02 -5.29798577e+01 -2.84962191e+02 30 5.79925314e+01 7.05993781e+01 4.46286972e-01 31 -7.92850944e+00 -1.19481092e+01 8.79315772e+00 32 4.06258135e+01 1.60849141e+01 3.78083202e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Si (Configuration in file "config-T-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1028.8064271323467 Forces: 1 -9.97511699e-01 3.26895014e+00 1.61528737e+00 2 -2.51125905e+01 1.08488031e+02 -1.95929653e+02 3 -4.45157221e+01 -2.96577369e+02 1.05562329e+01 4 -1.19132304e+02 8.93044620e+01 -1.60502932e+02 5 -1.73067312e+03 -1.33508792e+03 -6.70694523e+02 6 9.65070648e+02 1.28947637e+03 -6.60227867e+02 7 9.09800556e+02 -3.85582920e+02 9.52198770e+02 8 3.22346101e+00 4.01897826e+02 3.25626737e+02 9 4.30225717e+02 -1.75324384e+03 -1.38919685e+03 10 -2.46167764e+02 2.31391400e+02 -1.03308228e+01 11 -2.73962351e+01 1.89691864e+01 8.53038735e+01 12 -4.80781669e+02 1.76485284e+03 1.34858960e+03 13 2.05261902e+02 -3.11385564e+02 -8.65888990e+01 14 1.17356753e+02 7.42508761e+01 -8.89371885e+01 15 1.16785031e+01 -5.12556043e+01 1.66848450e+01 16 -4.99307435e+01 5.10456219e+01 1.03333831e+02 17 -1.03069428e+02 -1.80656944e+02 9.12928940e+01 18 3.21198142e+02 3.47739197e+01 9.51483384e+01 19 -2.25171638e+01 2.67459681e+00 9.28532274e+00 20 -1.72236014e+02 -2.89596815e+02 5.11094722e+02 21 -6.46632834e+02 2.29167633e+01 -5.36139877e+02 22 1.65360684e+02 2.02462926e+02 3.43817059e+01 23 4.88977231e+02 -1.35970691e+02 5.59824360e+02 24 4.75637952e+02 -6.83429930e+02 2.77080524e+02 25 -5.13977737e+02 2.94945842e+02 -6.72560367e+02 26 -5.74031514e+00 1.16269286e+03 -7.69158583e+02 27 -2.51046477e+02 -3.46366852e+02 1.05729308e+03 28 4.60658011e+00 -6.01435648e+00 -1.12812888e+00 29 2.50839666e+02 -5.29798577e+01 -2.84962191e+02 30 5.79925314e+01 7.05993781e+01 4.46286972e-01 31 -7.92850944e+00 -1.19481092e+01 8.79315772e+00 32 4.06258135e+01 1.60849141e+01 3.78083202e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Sm (Configuration in file "config-F-Sm.xyz") ----------------------------------------------------------------------------------------------------- Energy = 250939.6754127014 Forces: 1 -4.57192211e+04 -8.99144110e+03 -3.97465671e+04 2 2.32398880e+03 -5.83774677e+04 -9.25242601e+04 3 4.75761451e+04 -5.10905607e+04 1.68919775e+04 4 -1.14316363e+05 4.71132103e+04 -4.93281919e+04 5 2.12504218e+04 -3.23029438e+04 -4.19570877e+04 6 1.57745062e+03 -4.38363432e+02 -4.14293562e+03 7 5.30124268e+03 -4.66576153e+03 -1.99383956e+03 8 2.32233934e+04 8.63553026e+04 -8.88939465e+04 9 -9.58748201e+04 -7.53902117e+04 -1.15418787e+05 10 3.79715205e+04 4.85331793e+04 -3.07894860e+04 11 3.20399848e+04 3.09060642e+04 1.34518672e+05 12 -4.10955817e+04 6.38676618e+04 5.75742383e+04 13 -1.53984465e+03 -6.23385248e+04 -8.34377778e+04 14 2.16454739e+04 3.96828425e+04 -5.59675274e+04 15 4.81759918e+04 -5.88246506e+04 2.46154174e+04 16 -2.65678976e+04 1.03872053e+05 6.12164103e+04 17 -7.18624444e+03 -3.88586430e+04 1.29062563e+04 18 4.78909813e+04 1.79796904e+04 7.51694777e+04 19 -1.96692946e+04 -4.15928407e+04 1.81483347e+04 20 -1.28995793e+04 3.01424254e+03 1.81394759e+04 21 2.74767082e+04 -8.93359122e+04 8.82157099e+04 22 1.27117545e+04 9.49887325e+03 -4.38487179e+04 23 2.84182930e+03 -2.81095589e+04 3.20055162e+04 24 3.11666762e+04 4.00766510e+04 1.12843179e+04 25 -2.91639365e+04 8.76341757e+03 -2.72183714e+04 26 2.73816844e+04 1.15472739e+04 3.26387538e+04 27 2.25738306e+04 7.04562030e+03 2.78320828e+04 28 -4.44317421e+03 5.70423043e+03 4.56730260e+03 29 -2.63203886e+04 -4.26875777e+03 1.93833777e+04 30 1.89935345e+04 1.80212104e+04 4.73502912e+03 31 1.65716144e+04 -6.74869801e+03 2.10178263e+04 32 -2.38978816e+04 1.93528128e+04 1.44073199e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Sm (Configuration in file "config-T-Sm.xyz") ----------------------------------------------------------------------------------------------------- Energy = 250939.6754127014 Forces: 1 -4.57192211e+04 -8.99144110e+03 -3.97465671e+04 2 2.32398880e+03 -5.83774677e+04 -9.25242601e+04 3 4.75761451e+04 -5.10905607e+04 1.68919775e+04 4 -1.14316363e+05 4.71132103e+04 -4.93281919e+04 5 2.12504218e+04 -3.23029438e+04 -4.19570877e+04 6 1.57745062e+03 -4.38363432e+02 -4.14293562e+03 7 5.30124268e+03 -4.66576153e+03 -1.99383956e+03 8 2.32233934e+04 8.63553026e+04 -8.88939465e+04 9 -9.58748201e+04 -7.53902117e+04 -1.15418787e+05 10 3.79715205e+04 4.85331793e+04 -3.07894860e+04 11 3.20399848e+04 3.09060642e+04 1.34518672e+05 12 -4.10955817e+04 6.38676618e+04 5.75742383e+04 13 -1.53984465e+03 -6.23385248e+04 -8.34377778e+04 14 2.16454739e+04 3.96828425e+04 -5.59675274e+04 15 4.81759918e+04 -5.88246506e+04 2.46154174e+04 16 -2.65678976e+04 1.03872053e+05 6.12164103e+04 17 -7.18624444e+03 -3.88586430e+04 1.29062563e+04 18 4.78909813e+04 1.79796904e+04 7.51694777e+04 19 -1.96692946e+04 -4.15928407e+04 1.81483347e+04 20 -1.28995793e+04 3.01424254e+03 1.81394759e+04 21 2.74767082e+04 -8.93359122e+04 8.82157099e+04 22 1.27117545e+04 9.49887325e+03 -4.38487179e+04 23 2.84182930e+03 -2.81095589e+04 3.20055162e+04 24 3.11666762e+04 4.00766510e+04 1.12843179e+04 25 -2.91639365e+04 8.76341757e+03 -2.72183714e+04 26 2.73816844e+04 1.15472739e+04 3.26387538e+04 27 2.25738306e+04 7.04562030e+03 2.78320828e+04 28 -4.44317421e+03 5.70423043e+03 4.56730260e+03 29 -2.63203886e+04 -4.26875777e+03 1.93833777e+04 30 1.89935345e+04 1.80212104e+04 4.73502912e+03 31 1.65716144e+04 -6.74869801e+03 2.10178263e+04 32 -2.38978816e+04 1.93528128e+04 1.44073199e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Sn (Configuration in file "config-F-Sn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 17039.36245531842 Forces: 1 -1.99012185e+02 -2.58816911e+02 -3.29904651e+02 2 -2.62764464e+03 -7.26846330e+02 -2.43969167e+03 3 -7.67875278e+03 -7.08884340e+03 2.05944743e+03 4 -8.19629194e+02 -2.11776846e+03 -1.54689692e+03 5 -1.81061676e+02 -3.40142174e+03 -5.35543257e+03 6 5.00444597e+02 -3.01358482e+03 -3.58549599e+03 7 3.09023724e+03 2.84203810e+02 2.57299318e+03 8 6.63965068e+03 8.89730134e+03 2.82755684e+03 9 -2.56167159e+02 3.96497233e+02 -5.71762156e+02 10 -2.18606148e+03 2.59614801e+03 -1.06182237e+03 11 7.27197258e+03 -3.68687297e+03 -4.46446907e+03 12 -5.57119371e+03 5.11707680e+03 4.15397651e+01 13 1.83825569e+03 -2.16958225e+03 -3.62502410e+02 14 1.19465002e+03 2.52454201e+03 -1.70897981e+03 15 4.80823600e+02 1.45737855e+03 4.77695873e+03 16 1.58471250e+03 1.17594389e+03 -1.35574334e+02 17 -6.42754054e+02 -2.03728242e+03 -2.06551826e+03 18 2.54032309e+03 -2.97802312e+03 -1.44358972e+02 19 -2.38318631e+03 1.09351568e+02 2.08895756e+03 20 1.80657655e+02 2.12640285e+03 2.12061000e+03 21 2.08249119e+03 -1.08082960e+03 -2.25033140e+03 22 9.64579044e+03 -3.74238686e+03 -7.58642121e+03 23 3.25771174e+03 -4.23438434e+03 2.56125339e+03 24 -7.20253602e+03 -8.63542233e+02 9.15193508e+03 25 -5.88491327e+03 1.80236431e+03 5.54219957e+03 26 -2.94244817e+02 1.06003616e+03 3.96353564e+02 27 -6.66957879e+03 -9.76105935e+03 -6.48102796e+00 28 -9.53933662e+02 1.44411190e+02 6.97302544e+02 29 -5.15523845e+03 7.39070613e+03 -4.75150309e+03 30 -1.44159697e+01 6.78640802e+03 -6.76964985e+03 31 2.07547855e+03 -5.23407084e+03 8.17904658e+03 32 6.33712461e+03 1.05265438e+04 2.12064153e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Sn (Configuration in file "config-T-Sn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 17039.36245531842 Forces: 1 -1.99012185e+02 -2.58816911e+02 -3.29904651e+02 2 -2.62764464e+03 -7.26846330e+02 -2.43969167e+03 3 -7.67875278e+03 -7.08884340e+03 2.05944743e+03 4 -8.19629194e+02 -2.11776846e+03 -1.54689692e+03 5 -1.81061676e+02 -3.40142174e+03 -5.35543257e+03 6 5.00444597e+02 -3.01358482e+03 -3.58549599e+03 7 3.09023724e+03 2.84203810e+02 2.57299318e+03 8 6.63965068e+03 8.89730134e+03 2.82755684e+03 9 -2.56167159e+02 3.96497233e+02 -5.71762156e+02 10 -2.18606148e+03 2.59614801e+03 -1.06182237e+03 11 7.27197258e+03 -3.68687297e+03 -4.46446907e+03 12 -5.57119371e+03 5.11707680e+03 4.15397651e+01 13 1.83825569e+03 -2.16958225e+03 -3.62502410e+02 14 1.19465002e+03 2.52454201e+03 -1.70897981e+03 15 4.80823600e+02 1.45737855e+03 4.77695873e+03 16 1.58471250e+03 1.17594389e+03 -1.35574334e+02 17 -6.42754054e+02 -2.03728242e+03 -2.06551826e+03 18 2.54032309e+03 -2.97802312e+03 -1.44358972e+02 19 -2.38318631e+03 1.09351568e+02 2.08895756e+03 20 1.80657655e+02 2.12640285e+03 2.12061000e+03 21 2.08249119e+03 -1.08082960e+03 -2.25033140e+03 22 9.64579044e+03 -3.74238686e+03 -7.58642121e+03 23 3.25771174e+03 -4.23438434e+03 2.56125339e+03 24 -7.20253602e+03 -8.63542233e+02 9.15193508e+03 25 -5.88491327e+03 1.80236431e+03 5.54219957e+03 26 -2.94244817e+02 1.06003616e+03 3.96353564e+02 27 -6.66957879e+03 -9.76105935e+03 -6.48102796e+00 28 -9.53933662e+02 1.44411190e+02 6.97302544e+02 29 -5.15523845e+03 7.39070613e+03 -4.75150309e+03 30 -1.44159697e+01 6.78640802e+03 -6.76964985e+03 31 2.07547855e+03 -5.23407084e+03 8.17904658e+03 32 6.33712461e+03 1.05265438e+04 2.12064153e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Sr (Configuration in file "config-F-Sr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 58270.434354126366 Forces: 1 -3.35806293e+04 -6.68285395e+03 -3.37402392e+04 2 8.69351459e+03 5.70736448e+03 -9.99300648e+03 3 3.30956719e+04 -7.60032797e+03 3.72898906e+04 4 -1.02701123e+04 -5.95508962e+03 -7.67306717e+02 5 -3.19858263e+03 -4.69803793e+03 -4.63848294e+03 6 4.59172549e+03 5.24149037e+03 -6.44722743e+03 7 2.72104376e+04 -1.83270636e+04 -8.26830625e+03 8 -2.71113726e+04 1.59649977e+04 -8.35924025e+03 9 -6.87226526e+03 5.58279926e+03 -3.22841167e+03 10 -2.17184095e+03 4.21921578e+03 -7.41020351e+03 11 1.39447405e+04 -2.59679322e+04 -1.90383637e+04 12 -1.97909693e+04 2.16820124e+04 -1.13754935e+04 13 2.11591591e+03 -7.82765756e+01 -1.74520103e+03 14 -3.58612936e+01 7.15671864e+03 -1.12769930e+04 15 1.28311475e+04 -1.03416992e+04 -9.67214748e+03 16 4.83853183e+03 4.93557860e+03 -2.34706707e+03 17 -1.16338213e+03 -2.31005154e+03 9.75321046e+02 18 6.26497147e+03 -5.75803719e+03 7.51621909e+03 19 -4.40671550e+02 -1.46244777e+03 7.64415495e+02 20 -3.47038436e+03 -3.49211686e+03 1.21115178e+03 21 -1.02285116e+04 -8.87012232e+03 1.39909953e+04 22 1.24430024e+04 1.66217773e+03 1.34544985e+04 23 2.15811740e+03 -2.68837640e+03 1.71053631e+03 24 -4.41874894e+03 1.77922961e+02 6.44430820e+02 25 -1.11207552e+04 -1.83758310e+03 1.23545936e+04 26 7.72217790e+03 1.79330803e+04 2.44553669e+04 27 8.47721065e+03 -6.47453704e+03 3.02183933e+03 28 -8.43924511e+03 8.08176328e+03 -7.15310859e+02 29 -1.45759274e+04 -6.27804941e+03 6.63913534e+03 30 5.43626208e+03 1.50915681e+04 1.35554596e+04 31 4.76651186e+03 2.96779661e+03 8.10806538e+02 32 2.29932082e+03 2.41811651e+03 6.28340817e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Sr (Configuration in file "config-T-Sr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 58270.434354126366 Forces: 1 -3.35806293e+04 -6.68285395e+03 -3.37402392e+04 2 8.69351459e+03 5.70736448e+03 -9.99300648e+03 3 3.30956719e+04 -7.60032797e+03 3.72898906e+04 4 -1.02701123e+04 -5.95508962e+03 -7.67306717e+02 5 -3.19858263e+03 -4.69803793e+03 -4.63848294e+03 6 4.59172549e+03 5.24149037e+03 -6.44722743e+03 7 2.72104376e+04 -1.83270636e+04 -8.26830625e+03 8 -2.71113726e+04 1.59649977e+04 -8.35924025e+03 9 -6.87226526e+03 5.58279926e+03 -3.22841167e+03 10 -2.17184095e+03 4.21921578e+03 -7.41020351e+03 11 1.39447405e+04 -2.59679322e+04 -1.90383637e+04 12 -1.97909693e+04 2.16820124e+04 -1.13754935e+04 13 2.11591591e+03 -7.82765756e+01 -1.74520103e+03 14 -3.58612936e+01 7.15671864e+03 -1.12769930e+04 15 1.28311475e+04 -1.03416992e+04 -9.67214748e+03 16 4.83853183e+03 4.93557860e+03 -2.34706707e+03 17 -1.16338213e+03 -2.31005154e+03 9.75321046e+02 18 6.26497147e+03 -5.75803719e+03 7.51621909e+03 19 -4.40671550e+02 -1.46244777e+03 7.64415495e+02 20 -3.47038436e+03 -3.49211686e+03 1.21115178e+03 21 -1.02285116e+04 -8.87012232e+03 1.39909953e+04 22 1.24430024e+04 1.66217773e+03 1.34544985e+04 23 2.15811740e+03 -2.68837640e+03 1.71053631e+03 24 -4.41874894e+03 1.77922961e+02 6.44430820e+02 25 -1.11207552e+04 -1.83758310e+03 1.23545936e+04 26 7.72217790e+03 1.79330803e+04 2.44553669e+04 27 8.47721065e+03 -6.47453704e+03 3.02183933e+03 28 -8.43924511e+03 8.08176328e+03 -7.15310859e+02 29 -1.45759274e+04 -6.27804941e+03 6.63913534e+03 30 5.43626208e+03 1.50915681e+04 1.35554596e+04 31 4.76651186e+03 2.96779661e+03 8.10806538e+02 32 2.29932082e+03 2.41811651e+03 6.28340817e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ta (Configuration in file "config-F-Ta.xyz") ----------------------------------------------------------------------------------------------------- Energy = 750418.7935357644 Forces: 1 -3.85955558e+03 -3.66862182e+03 -2.07967837e+03 2 -8.04755605e+04 -4.40469600e+05 -3.56597194e+05 3 -6.74032191e+04 -2.67842345e+04 3.47825268e+04 4 -2.68283553e+04 -2.46908328e+04 -7.58287942e+03 5 1.42499538e+04 -7.08895805e+04 -7.63411841e+04 6 2.83251759e+05 7.48370874e+04 -3.54677750e+05 7 7.20083779e+04 -1.13139177e+05 5.97337690e+04 8 -2.88654921e+05 8.45391761e+04 3.02222509e+05 9 -2.47671373e+04 -3.79868545e+04 -4.68915344e+04 10 1.62891542e+04 3.53701127e+04 -4.23530960e+04 11 -1.42292723e+05 3.62090800e+05 5.25511654e+05 12 -3.81953123e+04 5.27337477e+04 4.96180398e+04 13 2.47093664e+05 5.63291070e+04 -1.94626097e+05 14 3.45983515e+04 5.35885855e+03 -3.99920400e+04 15 8.68654611e+04 -9.85905148e+05 -1.09521677e+06 16 -6.74087644e+04 5.38292081e+04 2.82057932e+04 17 -3.41832549e+05 -5.95851047e+04 -3.11460502e+05 18 8.60927503e+04 -1.12511012e+05 -8.90822621e+04 19 2.68923093e+05 1.56613222e+03 3.65927739e+05 20 -6.27814838e+04 -2.82722894e+05 3.22023791e+05 21 1.05696540e+04 -1.13634759e+05 -1.91882262e+05 22 2.22118624e+04 7.11414588e+04 -2.30734697e+04 23 1.10056119e+05 -1.26294334e+05 6.04053249e+04 24 -4.75803541e+04 2.00019698e+05 1.69166317e+05 25 -1.54883866e+05 3.23493058e+05 -3.45914517e+05 26 2.70310597e+04 1.00250727e+04 -3.57476696e+04 27 9.34432665e+04 7.95771655e+04 1.45946107e+05 28 -3.30370508e+04 1.69143235e+04 4.04807123e+04 29 1.04983090e+04 -4.79748410e+04 -5.19629911e+04 30 -1.62764763e+04 9.89275136e+05 1.06628896e+06 31 1.18142530e+04 -3.04144458e+04 5.06395021e+04 32 1.28023909e+03 5.95712976e+04 4.45291549e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ta (Configuration in file "config-T-Ta.xyz") ----------------------------------------------------------------------------------------------------- Energy = 750418.7935357644 Forces: 1 -3.85955558e+03 -3.66862182e+03 -2.07967837e+03 2 -8.04755605e+04 -4.40469600e+05 -3.56597194e+05 3 -6.74032191e+04 -2.67842345e+04 3.47825268e+04 4 -2.68283553e+04 -2.46908328e+04 -7.58287942e+03 5 1.42499538e+04 -7.08895805e+04 -7.63411841e+04 6 2.83251759e+05 7.48370874e+04 -3.54677750e+05 7 7.20083779e+04 -1.13139177e+05 5.97337690e+04 8 -2.88654921e+05 8.45391761e+04 3.02222509e+05 9 -2.47671373e+04 -3.79868545e+04 -4.68915344e+04 10 1.62891542e+04 3.53701127e+04 -4.23530960e+04 11 -1.42292723e+05 3.62090800e+05 5.25511654e+05 12 -3.81953123e+04 5.27337477e+04 4.96180398e+04 13 2.47093664e+05 5.63291070e+04 -1.94626097e+05 14 3.45983515e+04 5.35885855e+03 -3.99920400e+04 15 8.68654611e+04 -9.85905148e+05 -1.09521677e+06 16 -6.74087644e+04 5.38292081e+04 2.82057932e+04 17 -3.41832549e+05 -5.95851047e+04 -3.11460502e+05 18 8.60927503e+04 -1.12511012e+05 -8.90822621e+04 19 2.68923093e+05 1.56613222e+03 3.65927739e+05 20 -6.27814838e+04 -2.82722894e+05 3.22023791e+05 21 1.05696540e+04 -1.13634759e+05 -1.91882262e+05 22 2.22118624e+04 7.11414588e+04 -2.30734697e+04 23 1.10056119e+05 -1.26294334e+05 6.04053249e+04 24 -4.75803541e+04 2.00019698e+05 1.69166317e+05 25 -1.54883866e+05 3.23493058e+05 -3.45914517e+05 26 2.70310597e+04 1.00250727e+04 -3.57476696e+04 27 9.34432665e+04 7.95771655e+04 1.45946107e+05 28 -3.30370508e+04 1.69143235e+04 4.04807123e+04 29 1.04983090e+04 -4.79748410e+04 -5.19629911e+04 30 -1.62764763e+04 9.89275136e+05 1.06628896e+06 31 1.18142530e+04 -3.04144458e+04 5.06395021e+04 32 1.28023909e+03 5.95712976e+04 4.45291549e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Tb (Configuration in file "config-F-Tb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1165855.29846393 Forces: 1 -6.72954718e+04 -6.49229604e+04 -9.34030972e+04 2 -4.70464359e+05 6.11062655e+05 3.90226272e+04 3 1.16374679e+05 -2.62522709e+05 -5.52575829e+03 4 -2.59742628e+05 1.33191752e+05 -6.26861395e+04 5 5.32447143e+05 -5.73186826e+05 -1.34052841e+05 6 3.36398549e+04 -1.51105437e+04 -2.34539541e+04 7 5.96434515e+05 -8.18656337e+05 -1.49353708e+05 8 -6.60454609e+05 8.11590174e+05 -8.79593976e+04 9 -2.04959223e+04 1.49165360e+04 -3.40706416e+04 10 -1.37836813e+04 1.55951879e+04 -2.41099431e+04 11 2.29044326e+04 2.58775614e+04 1.43907272e+04 12 -1.14340502e+04 9.57977580e+03 1.27104690e+03 13 -5.91794470e+04 -8.67984894e+04 -5.79270333e+04 14 1.88357799e+05 8.44412901e+04 -1.42063711e+05 15 4.99079179e+04 -1.05793769e+05 -9.62175793e+04 16 -1.45790382e+05 5.46442909e+04 1.71254118e+05 17 -4.58770915e+04 -1.88994814e+05 -1.05879520e+05 18 1.39672257e+05 9.79921440e+04 1.75706770e+05 19 -1.43920171e+04 -2.00126090e+04 4.54421417e+04 20 -2.54747303e+04 1.25901384e+05 1.65880211e+05 21 -5.07594351e+04 -1.24464068e+05 2.83087841e+04 22 1.56745919e+05 1.33998693e+05 6.86321813e+04 23 4.97449090e+04 -1.13328170e+05 8.83203578e+04 24 -7.29850291e+05 -1.86996461e+06 3.75201834e+05 25 -2.89006046e+04 3.72062731e+04 -7.36251489e+03 26 -1.80275199e+04 3.51967825e+04 -4.88466662e+04 27 -7.71384398e+05 9.98285276e+04 9.16783511e+05 28 -2.31713694e+04 1.47315507e+04 2.79864631e+04 29 3.31436562e+05 7.05274035e+05 -1.61507123e+06 30 -8.59859761e+03 1.05650599e+05 1.14911161e+05 31 1.18917826e+06 1.10857567e+06 4.24497779e+05 32 1.82323574e+04 1.85010284e+04 3.03740267e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Tb (Configuration in file "config-T-Tb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1165855.29846393 Forces: 1 -6.72954718e+04 -6.49229604e+04 -9.34030972e+04 2 -4.70464359e+05 6.11062655e+05 3.90226272e+04 3 1.16374679e+05 -2.62522709e+05 -5.52575829e+03 4 -2.59742628e+05 1.33191752e+05 -6.26861395e+04 5 5.32447143e+05 -5.73186826e+05 -1.34052841e+05 6 3.36398549e+04 -1.51105437e+04 -2.34539541e+04 7 5.96434515e+05 -8.18656337e+05 -1.49353708e+05 8 -6.60454609e+05 8.11590174e+05 -8.79593976e+04 9 -2.04959223e+04 1.49165360e+04 -3.40706416e+04 10 -1.37836813e+04 1.55951879e+04 -2.41099431e+04 11 2.29044326e+04 2.58775614e+04 1.43907272e+04 12 -1.14340502e+04 9.57977580e+03 1.27104690e+03 13 -5.91794470e+04 -8.67984894e+04 -5.79270333e+04 14 1.88357799e+05 8.44412901e+04 -1.42063711e+05 15 4.99079179e+04 -1.05793769e+05 -9.62175793e+04 16 -1.45790382e+05 5.46442909e+04 1.71254118e+05 17 -4.58770915e+04 -1.88994814e+05 -1.05879520e+05 18 1.39672257e+05 9.79921440e+04 1.75706770e+05 19 -1.43920171e+04 -2.00126090e+04 4.54421417e+04 20 -2.54747303e+04 1.25901384e+05 1.65880211e+05 21 -5.07594351e+04 -1.24464068e+05 2.83087841e+04 22 1.56745919e+05 1.33998693e+05 6.86321813e+04 23 4.97449090e+04 -1.13328170e+05 8.83203578e+04 24 -7.29850291e+05 -1.86996461e+06 3.75201834e+05 25 -2.89006046e+04 3.72062731e+04 -7.36251489e+03 26 -1.80275199e+04 3.51967825e+04 -4.88466662e+04 27 -7.71384398e+05 9.98285276e+04 9.16783511e+05 28 -2.31713694e+04 1.47315507e+04 2.79864631e+04 29 3.31436562e+05 7.05274035e+05 -1.61507123e+06 30 -8.59859761e+03 1.05650599e+05 1.14911161e+05 31 1.18917826e+06 1.10857567e+06 4.24497779e+05 32 1.82323574e+04 1.85010284e+04 3.03740267e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Tc (Configuration in file "config-F-Tc.xyz") ----------------------------------------------------------------------------------------------------- Energy = 58424.83095528719 Forces: 1 -6.88643317e+03 -5.87593333e+03 -1.54915449e+04 2 -4.39270400e+03 6.11291711e+03 -3.09502689e+03 3 5.30470528e+03 -4.88487546e+03 7.35121024e+03 4 -2.74297568e+03 6.90128023e+03 9.16463692e+03 5 -1.31809379e+04 -1.66219146e+04 -1.09151668e+04 6 1.59382874e+04 1.56188907e+04 -5.09842140e+03 7 5.50820483e+03 -7.75616880e+03 1.03512843e+04 8 -3.88340830e+04 -3.37946087e+04 -1.56555432e+04 9 -2.11518035e+03 -1.98035132e+03 -1.42754400e+03 10 -1.05918899e+04 6.27255629e+03 -5.66335268e+03 11 -8.45044994e+03 5.76411918e+03 -2.21378586e+03 12 -1.01436907e+02 5.85264171e+03 -1.83134427e+03 13 -2.98586855e+03 -2.03579746e+04 -1.32474853e+04 14 1.20604200e+04 6.73473053e+03 -3.28778468e+03 15 3.28499579e+04 3.65874319e+04 -1.69202222e+04 16 3.49930684e+03 1.38029428e+04 1.56695437e+04 17 -8.39510596e+03 -1.52012431e+03 -5.90187281e+03 18 -1.03943187e+04 1.92015751e+04 -4.44037715e+03 19 5.52222122e+03 -8.19947283e+03 1.39922186e+04 20 -4.20868254e+03 7.47287517e+01 1.14687184e+03 21 1.36765349e+04 -1.38004400e+04 -3.49758172e+03 22 2.45684737e+04 -1.94030507e+04 3.12226444e+04 23 1.85445647e+02 -7.97865555e+01 1.65673839e+02 24 -3.87132788e+04 -3.30116037e+04 7.34545107e+03 25 -3.40121689e+03 -7.08220244e+03 -2.09264837e+02 26 5.33780006e+03 4.41813022e+03 -5.36563840e+03 27 1.04505540e+02 1.18969024e+03 4.01321446e+03 28 -7.59357015e+03 2.55533803e+03 7.47085771e+03 29 -7.92259738e+03 1.72591631e+04 -1.89206708e+03 30 9.24537904e+03 5.49314275e+02 -9.90264648e+03 31 4.46028565e+04 2.48986438e+04 6.95576005e+03 32 -7.49336911e+03 5.74413265e+02 1.12073036e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Tc (Configuration in file "config-T-Tc.xyz") ----------------------------------------------------------------------------------------------------- Energy = 58424.83095528719 Forces: 1 -6.88643317e+03 -5.87593333e+03 -1.54915449e+04 2 -4.39270400e+03 6.11291711e+03 -3.09502689e+03 3 5.30470528e+03 -4.88487546e+03 7.35121024e+03 4 -2.74297568e+03 6.90128023e+03 9.16463692e+03 5 -1.31809379e+04 -1.66219146e+04 -1.09151668e+04 6 1.59382874e+04 1.56188907e+04 -5.09842140e+03 7 5.50820483e+03 -7.75616880e+03 1.03512843e+04 8 -3.88340830e+04 -3.37946087e+04 -1.56555432e+04 9 -2.11518035e+03 -1.98035132e+03 -1.42754400e+03 10 -1.05918899e+04 6.27255629e+03 -5.66335268e+03 11 -8.45044994e+03 5.76411918e+03 -2.21378586e+03 12 -1.01436907e+02 5.85264171e+03 -1.83134427e+03 13 -2.98586855e+03 -2.03579746e+04 -1.32474853e+04 14 1.20604200e+04 6.73473053e+03 -3.28778468e+03 15 3.28499579e+04 3.65874319e+04 -1.69202222e+04 16 3.49930684e+03 1.38029428e+04 1.56695437e+04 17 -8.39510596e+03 -1.52012431e+03 -5.90187281e+03 18 -1.03943187e+04 1.92015751e+04 -4.44037715e+03 19 5.52222122e+03 -8.19947283e+03 1.39922186e+04 20 -4.20868254e+03 7.47287517e+01 1.14687184e+03 21 1.36765349e+04 -1.38004400e+04 -3.49758172e+03 22 2.45684737e+04 -1.94030507e+04 3.12226444e+04 23 1.85445647e+02 -7.97865555e+01 1.65673839e+02 24 -3.87132788e+04 -3.30116037e+04 7.34545107e+03 25 -3.40121689e+03 -7.08220244e+03 -2.09264837e+02 26 5.33780006e+03 4.41813022e+03 -5.36563840e+03 27 1.04505540e+02 1.18969024e+03 4.01321446e+03 28 -7.59357015e+03 2.55533803e+03 7.47085771e+03 29 -7.92259738e+03 1.72591631e+04 -1.89206708e+03 30 9.24537904e+03 5.49314275e+02 -9.90264648e+03 31 4.46028565e+04 2.48986438e+04 6.95576005e+03 32 -7.49336911e+03 5.74413265e+02 1.12073036e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Te (Configuration in file "config-F-Te.xyz") ----------------------------------------------------------------------------------------------------- Energy = 47069.76860202496 Forces: 1 -3.36162406e+03 -3.00188514e+03 -1.92936729e+02 2 1.96901390e+03 3.01684479e+03 -1.36384808e+03 3 3.79775704e+04 -4.64054607e+04 -4.74614390e+04 4 -8.03804448e+04 3.41291181e+04 -7.59614832e+04 5 -8.85033536e+02 -1.35963394e+03 -7.61982749e+02 6 1.77824742e+03 2.87501757e+03 -3.16812465e+03 7 2.20788533e+02 -2.41510386e+03 3.73827660e+03 8 -1.29241859e+03 -2.47099844e+03 -2.70349263e+03 9 -4.95726776e+02 -3.05264582e+02 -2.55568115e+02 10 3.67241651e+01 5.64553067e+02 -8.16642403e+02 11 -9.40966499e+02 7.38941547e+02 -3.63936589e+02 12 -4.21730818e+03 -1.67647166e+01 -3.92435506e+03 13 -1.93016164e+03 -5.28157768e+02 -1.92330431e+03 14 2.54088612e+02 1.71847765e+03 -1.41734235e+03 15 2.19729907e+03 -1.09547550e+03 2.54965698e+03 16 9.20680930e+01 6.00173415e+02 1.14785509e+01 17 -3.41184265e+04 -4.03784997e+04 2.40102714e+04 18 7.71231600e+04 4.96378452e+04 9.82650968e+04 19 1.07291169e+02 -5.98429633e+02 9.44033819e+02 20 -5.35167624e+02 -5.71737589e+03 1.03511299e+04 21 -3.71501528e+03 -3.51937761e+02 -3.59684906e+03 22 5.11145245e+03 -6.03715376e+03 -4.68343948e+03 23 5.17550611e+03 -1.16439843e+03 3.61427384e+03 24 -7.45211799e+03 -4.26209369e+03 2.75561785e+03 25 -2.22199366e+03 8.67551309e+03 -8.29783973e+03 26 3.70780464e+03 1.39464714e+03 3.34436677e+03 27 1.90952151e+03 -1.17361256e+03 9.90648076e+02 28 -1.66322912e+03 8.70481806e+02 3.42929500e+02 29 -3.65532790e+04 -4.62412904e+04 8.92976415e+03 30 3.41440284e+04 5.11516599e+04 -1.23527006e+04 31 9.50107511e+03 6.89903697e+03 5.21703947e+03 32 -1.54272634e+03 1.25122626e+03 4.18070105e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Te (Configuration in file "config-T-Te.xyz") ----------------------------------------------------------------------------------------------------- Energy = 47069.76860202496 Forces: 1 -3.36162406e+03 -3.00188514e+03 -1.92936729e+02 2 1.96901390e+03 3.01684479e+03 -1.36384808e+03 3 3.79775704e+04 -4.64054607e+04 -4.74614390e+04 4 -8.03804448e+04 3.41291181e+04 -7.59614832e+04 5 -8.85033536e+02 -1.35963394e+03 -7.61982749e+02 6 1.77824742e+03 2.87501757e+03 -3.16812465e+03 7 2.20788533e+02 -2.41510386e+03 3.73827660e+03 8 -1.29241859e+03 -2.47099844e+03 -2.70349263e+03 9 -4.95726776e+02 -3.05264582e+02 -2.55568115e+02 10 3.67241651e+01 5.64553067e+02 -8.16642403e+02 11 -9.40966499e+02 7.38941547e+02 -3.63936589e+02 12 -4.21730818e+03 -1.67647166e+01 -3.92435506e+03 13 -1.93016164e+03 -5.28157768e+02 -1.92330431e+03 14 2.54088612e+02 1.71847765e+03 -1.41734235e+03 15 2.19729907e+03 -1.09547550e+03 2.54965698e+03 16 9.20680930e+01 6.00173415e+02 1.14785509e+01 17 -3.41184265e+04 -4.03784997e+04 2.40102714e+04 18 7.71231600e+04 4.96378452e+04 9.82650968e+04 19 1.07291169e+02 -5.98429633e+02 9.44033819e+02 20 -5.35167624e+02 -5.71737589e+03 1.03511299e+04 21 -3.71501528e+03 -3.51937761e+02 -3.59684906e+03 22 5.11145245e+03 -6.03715376e+03 -4.68343948e+03 23 5.17550611e+03 -1.16439843e+03 3.61427384e+03 24 -7.45211799e+03 -4.26209369e+03 2.75561785e+03 25 -2.22199366e+03 8.67551309e+03 -8.29783973e+03 26 3.70780464e+03 1.39464714e+03 3.34436677e+03 27 1.90952151e+03 -1.17361256e+03 9.90648076e+02 28 -1.66322912e+03 8.70481806e+02 3.42929500e+02 29 -3.65532790e+04 -4.62412904e+04 8.92976415e+03 30 3.41440284e+04 5.11516599e+04 -1.23527006e+04 31 9.50107511e+03 6.89903697e+03 5.21703947e+03 32 -1.54272634e+03 1.25122626e+03 4.18070105e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Th (Configuration in file "config-F-Th.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2019075.1723179594 Forces: 1 -1.01070740e+05 -1.04135796e+05 -1.91942725e+04 2 1.16754712e+05 6.53915952e+04 -1.00300963e+05 3 -2.21289728e+05 -1.10669300e+05 -2.44467447e+05 4 -1.30460175e+05 -3.87787995e+05 -3.51841637e+05 5 -1.36219941e+05 -9.28684946e+04 -2.58658593e+05 6 9.84203589e+04 -6.36138898e+04 -1.43889912e+05 7 6.63723897e+05 -8.58513501e+04 -1.82899240e+05 8 -6.14670918e+05 -1.31188431e+06 -1.06689012e+05 9 -5.04470424e+04 1.43092726e+04 -6.43830231e+04 10 -3.03773031e+05 1.88866275e+05 -1.05776567e+05 11 -4.07361633e+05 3.51706195e+05 -6.38005834e+03 12 -5.61027247e+04 1.29046390e+05 -5.60148819e+04 13 8.03828767e+04 -2.35633522e+05 -3.60625114e+05 14 1.15683403e+05 1.70766058e+04 -9.41122756e+04 15 1.65638328e+06 7.35768132e+05 -7.77955755e+05 16 -1.44764657e+05 2.91368460e+05 1.46692021e+04 17 -9.67356275e+04 -1.23248147e+05 -9.55177459e+04 18 -4.20431380e+05 -1.56107945e+05 -7.64194302e+05 19 2.41146120e+05 -2.77789091e+05 1.16837196e+05 20 -3.05814707e+05 2.30971210e+05 1.41759623e+05 21 -5.61617462e+04 -4.12394597e+05 4.85719864e+05 22 3.19548940e+05 8.14544287e+04 -9.62190170e+04 23 1.48384010e+04 -4.78229844e+04 3.46604843e+04 24 2.89561754e+05 -1.06321964e+05 6.18097358e+05 25 -1.09507457e+05 2.86038520e+05 4.17973413e+05 26 -3.45212488e+05 1.38541416e+05 -3.18411608e+05 27 -2.55594482e+05 6.38758866e+05 5.62932804e+05 28 -1.55329027e+04 1.01975802e+04 1.53067295e+04 29 -8.02752093e+05 -1.81206147e+05 1.05138511e+06 30 5.55530805e+05 5.43465402e+05 2.21196197e+05 31 4.16186118e+05 -2.59045512e+05 8.25260017e+04 32 5.74280651e+03 2.33420695e+05 3.84467446e+05 MONOATOMIC STRUCTURE (pbc=True)-- Species = Th (Configuration in file "config-T-Th.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2019075.1723179594 Forces: 1 -1.01070740e+05 -1.04135796e+05 -1.91942725e+04 2 1.16754712e+05 6.53915952e+04 -1.00300963e+05 3 -2.21289728e+05 -1.10669300e+05 -2.44467447e+05 4 -1.30460175e+05 -3.87787995e+05 -3.51841637e+05 5 -1.36219941e+05 -9.28684946e+04 -2.58658593e+05 6 9.84203589e+04 -6.36138898e+04 -1.43889912e+05 7 6.63723897e+05 -8.58513501e+04 -1.82899240e+05 8 -6.14670918e+05 -1.31188431e+06 -1.06689012e+05 9 -5.04470424e+04 1.43092726e+04 -6.43830231e+04 10 -3.03773031e+05 1.88866275e+05 -1.05776567e+05 11 -4.07361633e+05 3.51706195e+05 -6.38005834e+03 12 -5.61027247e+04 1.29046390e+05 -5.60148819e+04 13 8.03828767e+04 -2.35633522e+05 -3.60625114e+05 14 1.15683403e+05 1.70766058e+04 -9.41122756e+04 15 1.65638328e+06 7.35768132e+05 -7.77955755e+05 16 -1.44764657e+05 2.91368460e+05 1.46692021e+04 17 -9.67356275e+04 -1.23248147e+05 -9.55177459e+04 18 -4.20431380e+05 -1.56107945e+05 -7.64194302e+05 19 2.41146120e+05 -2.77789091e+05 1.16837196e+05 20 -3.05814707e+05 2.30971210e+05 1.41759623e+05 21 -5.61617462e+04 -4.12394597e+05 4.85719864e+05 22 3.19548940e+05 8.14544287e+04 -9.62190170e+04 23 1.48384010e+04 -4.78229844e+04 3.46604843e+04 24 2.89561754e+05 -1.06321964e+05 6.18097358e+05 25 -1.09507457e+05 2.86038520e+05 4.17973413e+05 26 -3.45212488e+05 1.38541416e+05 -3.18411608e+05 27 -2.55594482e+05 6.38758866e+05 5.62932804e+05 28 -1.55329027e+04 1.01975802e+04 1.53067295e+04 29 -8.02752093e+05 -1.81206147e+05 1.05138511e+06 30 5.55530805e+05 5.43465402e+05 2.21196197e+05 31 4.16186118e+05 -2.59045512e+05 8.25260017e+04 32 5.74280651e+03 2.33420695e+05 3.84467446e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ti (Configuration in file "config-F-Ti.xyz") ----------------------------------------------------------------------------------------------------- Energy = 91835.82931206854 Forces: 1 -1.12089206e+04 -1.72017728e+04 -2.49643464e+04 2 -2.61373016e+03 1.55777580e+03 -5.81466413e+03 3 -4.02738421e+04 -4.89389998e+03 4.98560148e+04 4 -4.38352536e+03 2.05947017e+04 1.89704388e+04 5 4.67298424e+04 -1.73507668e+04 -5.29633449e+04 6 4.67705888e+03 1.09336982e+04 -1.38417931e+04 7 6.89010624e+03 -1.36559755e+04 1.17202717e+04 8 -2.74408197e+03 7.27237053e+03 8.03970255e+03 9 -5.87763300e+03 2.96687106e+03 -1.78664452e+03 10 -1.59893340e+04 1.71813625e+04 -2.06635773e+04 11 -7.81990974e+04 -3.39902790e+04 4.14818267e+04 12 -8.31864472e+02 5.99338701e+02 -1.64297084e+02 13 4.68926175e+04 -2.92676225e+04 -5.93446825e+04 14 1.38212566e+03 4.28971500e+03 -5.07089986e+03 15 2.92842852e+03 -9.49894519e+02 2.79847050e+03 16 4.85038247e+04 5.20268855e+04 3.85758933e+04 17 -2.24883245e+04 -1.36687666e+04 -2.74744997e+04 18 1.79248456e+03 1.58410388e+03 -3.49137077e+02 19 2.02916080e+04 -6.86500329e+03 1.90143685e+04 20 -4.66376545e+03 1.30419491e+04 1.24585173e+04 21 -3.85096782e+04 -5.45943219e+02 -5.42062433e+04 22 1.41367590e+04 -1.28185250e+04 -3.22672380e+03 23 4.34205377e+04 -8.43066028e+03 4.78387125e+04 24 -6.92668708e+02 7.95593534e+03 8.97764535e+03 25 -4.37027942e+04 -2.28373107e+04 -2.30863115e+04 26 3.92540714e+04 3.30663298e+04 -3.47945649e+04 27 2.29578749e+04 -1.95519380e+04 3.28993936e+04 28 -2.15327053e+04 1.22970720e+04 2.59330492e+04 29 -1.02860052e+04 1.14605720e+04 8.12640017e+02 30 1.11310979e+03 1.13104232e+03 -3.62188840e+02 31 2.11327360e+03 3.08555448e+03 6.86019759e+03 32 9.14247618e+02 9.83080193e+02 1.87677662e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ti (Configuration in file "config-T-Ti.xyz") ----------------------------------------------------------------------------------------------------- Energy = 91835.82931206854 Forces: 1 -1.12089206e+04 -1.72017728e+04 -2.49643464e+04 2 -2.61373016e+03 1.55777580e+03 -5.81466413e+03 3 -4.02738421e+04 -4.89389998e+03 4.98560148e+04 4 -4.38352536e+03 2.05947017e+04 1.89704388e+04 5 4.67298424e+04 -1.73507668e+04 -5.29633449e+04 6 4.67705888e+03 1.09336982e+04 -1.38417931e+04 7 6.89010624e+03 -1.36559755e+04 1.17202717e+04 8 -2.74408197e+03 7.27237053e+03 8.03970255e+03 9 -5.87763300e+03 2.96687106e+03 -1.78664452e+03 10 -1.59893340e+04 1.71813625e+04 -2.06635773e+04 11 -7.81990974e+04 -3.39902790e+04 4.14818267e+04 12 -8.31864472e+02 5.99338701e+02 -1.64297084e+02 13 4.68926175e+04 -2.92676225e+04 -5.93446825e+04 14 1.38212566e+03 4.28971500e+03 -5.07089986e+03 15 2.92842852e+03 -9.49894519e+02 2.79847050e+03 16 4.85038247e+04 5.20268855e+04 3.85758933e+04 17 -2.24883245e+04 -1.36687666e+04 -2.74744997e+04 18 1.79248456e+03 1.58410388e+03 -3.49137077e+02 19 2.02916080e+04 -6.86500329e+03 1.90143685e+04 20 -4.66376545e+03 1.30419491e+04 1.24585173e+04 21 -3.85096782e+04 -5.45943219e+02 -5.42062433e+04 22 1.41367590e+04 -1.28185250e+04 -3.22672380e+03 23 4.34205377e+04 -8.43066028e+03 4.78387125e+04 24 -6.92668708e+02 7.95593534e+03 8.97764535e+03 25 -4.37027942e+04 -2.28373107e+04 -2.30863115e+04 26 3.92540714e+04 3.30663298e+04 -3.47945649e+04 27 2.29578749e+04 -1.95519380e+04 3.28993936e+04 28 -2.15327053e+04 1.22970720e+04 2.59330492e+04 29 -1.02860052e+04 1.14605720e+04 8.12640017e+02 30 1.11310979e+03 1.13104232e+03 -3.62188840e+02 31 2.11327360e+03 3.08555448e+03 6.86019759e+03 32 9.14247618e+02 9.83080193e+02 1.87677662e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Tl (Configuration in file "config-F-Tl.xyz") ----------------------------------------------------------------------------------------------------- Energy = 7489.703538803532 Forces: 1 -5.48227319e+02 -1.08943353e+03 -1.21726915e+03 2 -1.65435178e+03 2.17931339e+03 -1.33383889e+02 3 1.34871672e+03 -3.05286604e+02 -6.02742068e+02 4 -6.36236271e+02 5.72053752e+02 8.09235302e+02 5 2.05034409e+03 -1.99439726e+03 -3.54629732e+02 6 7.82935333e+02 -3.83774347e+03 -4.12628336e+03 7 2.71120491e+02 -4.36287845e+02 -3.81213015e+02 8 -5.99011166e+02 -4.72217630e+02 -1.29800062e+03 9 -3.58958694e+02 1.00031334e+02 -6.29839400e+02 10 -4.61085453e+03 1.82716495e+03 -3.23057161e+03 11 1.89507321e+03 1.92658020e+02 -1.63222707e+03 12 -1.48447741e+03 1.53462468e+03 1.21262128e+01 13 1.53911113e+03 -2.90509950e+03 -4.55840329e+02 14 5.96971105e+02 4.10146421e+02 -4.48668449e+02 15 3.00120321e+02 4.09409852e+03 4.09022583e+03 16 2.37815458e+03 1.37490620e+03 3.48802650e+03 17 -1.75125480e+03 -3.05975609e+02 4.92260289e+02 18 2.87439590e+03 -4.52730998e+03 -9.40943583e+01 19 4.13398612e+02 -2.10693202e+02 9.33979440e+02 20 -2.36649434e+02 -4.61552420e+02 5.13738837e+02 21 -2.49723203e+03 -3.74686370e+03 -1.37851512e+03 22 3.12043116e+03 2.95753435e+03 -1.13868045e+03 23 8.24506795e+02 -1.62623314e+03 1.88993611e+03 24 -8.32532589e+02 1.52042760e+03 1.91882855e+03 25 -3.80888826e+03 3.19699457e+03 1.44007956e+03 26 -9.96790178e+02 4.05200823e+02 -1.47018830e+03 27 3.06764299e+01 -3.34649923e+02 5.48096163e+02 28 -2.87255111e+02 8.71008505e+01 2.73946306e+02 29 5.77832705e+01 1.18680366e+03 6.21303427e+02 30 4.33254199e+01 1.10320660e+02 -3.25898287e+01 31 1.61883738e+02 2.19490448e+02 3.05589554e+02 32 1.61377128e+03 2.84873585e+02 1.28736468e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Tl (Configuration in file "config-T-Tl.xyz") ----------------------------------------------------------------------------------------------------- Energy = 7489.703538803532 Forces: 1 -5.48227319e+02 -1.08943353e+03 -1.21726915e+03 2 -1.65435178e+03 2.17931339e+03 -1.33383889e+02 3 1.34871672e+03 -3.05286604e+02 -6.02742068e+02 4 -6.36236271e+02 5.72053752e+02 8.09235302e+02 5 2.05034409e+03 -1.99439726e+03 -3.54629732e+02 6 7.82935333e+02 -3.83774347e+03 -4.12628336e+03 7 2.71120491e+02 -4.36287845e+02 -3.81213015e+02 8 -5.99011166e+02 -4.72217630e+02 -1.29800062e+03 9 -3.58958694e+02 1.00031334e+02 -6.29839400e+02 10 -4.61085453e+03 1.82716495e+03 -3.23057161e+03 11 1.89507321e+03 1.92658020e+02 -1.63222707e+03 12 -1.48447741e+03 1.53462468e+03 1.21262128e+01 13 1.53911113e+03 -2.90509950e+03 -4.55840329e+02 14 5.96971105e+02 4.10146421e+02 -4.48668449e+02 15 3.00120321e+02 4.09409852e+03 4.09022583e+03 16 2.37815458e+03 1.37490620e+03 3.48802650e+03 17 -1.75125480e+03 -3.05975609e+02 4.92260289e+02 18 2.87439590e+03 -4.52730998e+03 -9.40943583e+01 19 4.13398612e+02 -2.10693202e+02 9.33979440e+02 20 -2.36649434e+02 -4.61552420e+02 5.13738837e+02 21 -2.49723203e+03 -3.74686370e+03 -1.37851512e+03 22 3.12043116e+03 2.95753435e+03 -1.13868045e+03 23 8.24506795e+02 -1.62623314e+03 1.88993611e+03 24 -8.32532589e+02 1.52042760e+03 1.91882855e+03 25 -3.80888826e+03 3.19699457e+03 1.44007956e+03 26 -9.96790178e+02 4.05200823e+02 -1.47018830e+03 27 3.06764299e+01 -3.34649923e+02 5.48096163e+02 28 -2.87255111e+02 8.71008505e+01 2.73946306e+02 29 5.77832705e+01 1.18680366e+03 6.21303427e+02 30 4.33254199e+01 1.10320660e+02 -3.25898287e+01 31 1.61883738e+02 2.19490448e+02 3.05589554e+02 32 1.61377128e+03 2.84873585e+02 1.28736468e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Tm (Configuration in file "config-F-Tm.xyz") ----------------------------------------------------------------------------------------------------- Energy = 332461.3574545393 Forces: 1 -7.10800590e+03 -1.92104634e+03 -6.24458173e+03 2 3.02467916e+04 -9.05855865e+04 -4.56428413e+04 3 1.69839483e+03 -3.65281251e+03 8.55904032e+03 4 -2.56198135e+04 -6.66660942e+04 -6.21068447e+04 5 2.60271064e+03 -3.29890732e+03 -6.42255258e+03 6 1.10622675e+04 -4.47583576e+03 -8.14775263e+03 7 1.33459427e+05 -2.15637882e+05 -1.96075026e+05 8 -9.69299966e+04 5.68074996e+04 -1.00131286e+05 9 -6.02031278e+04 4.02394274e+04 -9.05695274e+03 10 -5.89060877e+03 1.13867228e+04 -3.59466078e+03 11 -8.88466794e+03 3.79244162e+04 7.12296549e+04 12 -4.43198707e+03 4.92872695e+03 -5.14643069e+03 13 2.86506151e+04 6.51991074e+03 -3.54344538e+04 14 1.86523254e+03 2.44640744e+04 -2.40456163e+04 15 1.50115602e+04 -1.60537717e+04 1.91274988e+04 16 -6.49547953e+03 2.01658593e+04 -1.46893869e+04 17 -3.86156618e+03 -1.26435505e+03 -9.04606915e+02 18 -2.50162075e+04 5.08076006e+03 8.44998077e+03 19 -3.73950163e+03 -7.85537432e+03 3.97242835e+03 20 -3.18662398e+04 -3.42066913e+04 9.84189667e+03 21 -6.17639164e+04 -1.57099191e+05 -6.92232985e+04 22 8.30115719e+04 2.33092463e+05 2.20219068e+05 23 8.64527186e+03 -6.51677610e+03 3.59343668e+03 24 -2.54558377e+04 6.82018974e+04 1.38044076e+05 25 -2.24856943e+05 6.10160001e+04 -2.01157828e+05 26 1.23682438e+05 4.08054026e+04 -1.28187775e+05 27 2.25640933e+05 -6.49268197e+04 2.67363883e+05 28 -9.77694063e+04 5.92688607e+04 1.22427052e+05 29 -2.63485086e+05 -2.37826552e+05 -4.92247302e+04 30 2.12292799e+05 2.81698707e+05 -2.04014682e+04 31 6.24185547e+04 -4.64569761e+04 9.58594525e+04 32 1.30898240e+04 6.84394465e+03 1.71506246e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Tm (Configuration in file "config-T-Tm.xyz") ----------------------------------------------------------------------------------------------------- Energy = 332461.3574545393 Forces: 1 -7.10800590e+03 -1.92104634e+03 -6.24458173e+03 2 3.02467916e+04 -9.05855865e+04 -4.56428413e+04 3 1.69839483e+03 -3.65281251e+03 8.55904032e+03 4 -2.56198135e+04 -6.66660942e+04 -6.21068447e+04 5 2.60271064e+03 -3.29890732e+03 -6.42255258e+03 6 1.10622675e+04 -4.47583576e+03 -8.14775263e+03 7 1.33459427e+05 -2.15637882e+05 -1.96075026e+05 8 -9.69299966e+04 5.68074996e+04 -1.00131286e+05 9 -6.02031278e+04 4.02394274e+04 -9.05695274e+03 10 -5.89060877e+03 1.13867228e+04 -3.59466078e+03 11 -8.88466794e+03 3.79244162e+04 7.12296549e+04 12 -4.43198707e+03 4.92872695e+03 -5.14643069e+03 13 2.86506151e+04 6.51991074e+03 -3.54344538e+04 14 1.86523254e+03 2.44640744e+04 -2.40456163e+04 15 1.50115602e+04 -1.60537717e+04 1.91274988e+04 16 -6.49547953e+03 2.01658593e+04 -1.46893869e+04 17 -3.86156618e+03 -1.26435505e+03 -9.04606915e+02 18 -2.50162075e+04 5.08076006e+03 8.44998077e+03 19 -3.73950163e+03 -7.85537432e+03 3.97242835e+03 20 -3.18662398e+04 -3.42066913e+04 9.84189667e+03 21 -6.17639164e+04 -1.57099191e+05 -6.92232985e+04 22 8.30115719e+04 2.33092463e+05 2.20219068e+05 23 8.64527186e+03 -6.51677610e+03 3.59343668e+03 24 -2.54558377e+04 6.82018974e+04 1.38044076e+05 25 -2.24856943e+05 6.10160001e+04 -2.01157828e+05 26 1.23682438e+05 4.08054026e+04 -1.28187775e+05 27 2.25640933e+05 -6.49268197e+04 2.67363883e+05 28 -9.77694063e+04 5.92688607e+04 1.22427052e+05 29 -2.63485086e+05 -2.37826552e+05 -4.92247302e+04 30 2.12292799e+05 2.81698707e+05 -2.04014682e+04 31 6.24185547e+04 -4.64569761e+04 9.58594525e+04 32 1.30898240e+04 6.84394465e+03 1.71506246e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ts (Configuration in file "config-F-Ts.xyz") ----------------------------------------------------------------------------------------------------- Energy = 84487.70429135989 Forces: 1 -2.03104274e+04 4.19258695e+03 -2.57413575e+04 2 -1.05352436e+04 -8.41461609e+03 -9.19345427e+03 3 3.01116295e+04 -3.21282686e+04 1.60511862e+04 4 -2.73607531e+04 2.12425472e+04 6.40643392e+03 5 -1.49721519e+04 -1.20758262e+04 -3.05099965e+04 6 8.97740328e+03 -6.24493400e+03 -1.45514935e+04 7 2.75896714e+04 -1.11402022e+04 9.18519771e+03 8 -1.18483656e+03 1.65591313e+04 1.82119948e+04 9 -2.48292053e+03 -5.75723590e+02 -1.40549621e+03 10 -3.33275695e+03 5.29382977e+03 -1.06754087e+03 11 4.93134543e+03 4.04635570e+03 -3.05303303e+03 12 -7.23233464e+04 1.21276895e+04 -6.93307675e+04 13 5.95736454e+03 -6.91265787e+03 -1.93894205e+04 14 1.12521105e+04 6.71267144e+03 -1.27568418e+04 15 7.89122033e+03 1.74187364e+03 8.71645800e+03 16 -1.07881154e+04 1.64095019e+04 2.73303378e+04 17 -1.05542914e+04 -3.42634832e+03 -1.17701370e+04 18 2.20669050e+04 -1.81184050e+04 6.90135591e+03 19 9.65026312e+03 5.53041160e+02 1.29450864e+04 20 -1.52428121e+04 -2.28836089e+04 2.41643437e+04 21 -7.01016546e+03 -2.66113519e+03 9.59827488e+03 22 2.17902688e+04 -2.09736350e+04 -1.91624699e+03 23 6.36313392e+02 -1.83414973e+03 1.45138764e+03 24 -1.62024148e+03 -2.96079471e+03 5.12244474e+03 25 -1.09083489e+04 4.60380096e+03 -5.08141375e+01 26 6.99392973e+04 2.29971719e+04 4.66533688e+04 27 5.63850596e+03 5.49147949e+03 5.03861586e+03 28 -2.74114899e+03 1.26269527e+03 2.82622870e+03 29 -2.18878711e+04 1.39223448e+04 -9.61443359e+03 30 1.25059411e+04 8.98700542e+03 -1.11480647e+04 31 7.91296037e+03 -6.99237850e+02 9.80804374e+03 32 -1.35957687e+04 4.90581693e+03 1.10883393e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ts (Configuration in file "config-T-Ts.xyz") ----------------------------------------------------------------------------------------------------- Energy = 84487.70429135989 Forces: 1 -2.03104274e+04 4.19258695e+03 -2.57413575e+04 2 -1.05352436e+04 -8.41461609e+03 -9.19345427e+03 3 3.01116295e+04 -3.21282686e+04 1.60511862e+04 4 -2.73607531e+04 2.12425472e+04 6.40643392e+03 5 -1.49721519e+04 -1.20758262e+04 -3.05099965e+04 6 8.97740328e+03 -6.24493400e+03 -1.45514935e+04 7 2.75896714e+04 -1.11402022e+04 9.18519771e+03 8 -1.18483656e+03 1.65591313e+04 1.82119948e+04 9 -2.48292053e+03 -5.75723590e+02 -1.40549621e+03 10 -3.33275695e+03 5.29382977e+03 -1.06754087e+03 11 4.93134543e+03 4.04635570e+03 -3.05303303e+03 12 -7.23233464e+04 1.21276895e+04 -6.93307675e+04 13 5.95736454e+03 -6.91265787e+03 -1.93894205e+04 14 1.12521105e+04 6.71267144e+03 -1.27568418e+04 15 7.89122033e+03 1.74187364e+03 8.71645800e+03 16 -1.07881154e+04 1.64095019e+04 2.73303378e+04 17 -1.05542914e+04 -3.42634832e+03 -1.17701370e+04 18 2.20669050e+04 -1.81184050e+04 6.90135591e+03 19 9.65026312e+03 5.53041160e+02 1.29450864e+04 20 -1.52428121e+04 -2.28836089e+04 2.41643437e+04 21 -7.01016546e+03 -2.66113519e+03 9.59827488e+03 22 2.17902688e+04 -2.09736350e+04 -1.91624699e+03 23 6.36313392e+02 -1.83414973e+03 1.45138764e+03 24 -1.62024148e+03 -2.96079471e+03 5.12244474e+03 25 -1.09083489e+04 4.60380096e+03 -5.08141375e+01 26 6.99392973e+04 2.29971719e+04 4.66533688e+04 27 5.63850596e+03 5.49147949e+03 5.03861586e+03 28 -2.74114899e+03 1.26269527e+03 2.82622870e+03 29 -2.18878711e+04 1.39223448e+04 -9.61443359e+03 30 1.25059411e+04 8.98700542e+03 -1.11480647e+04 31 7.91296037e+03 -6.99237850e+02 9.80804374e+03 32 -1.35957687e+04 4.90581693e+03 1.10883393e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = U (Configuration in file "config-F-U.xyz") ----------------------------------------------------------------------------------------------------- Energy = 504246.97110505117 Forces: 1 -2.06829381e+05 4.98397841e+04 -2.72497129e+05 2 -4.86455193e+04 -7.19425932e+04 -5.62025488e+04 3 2.11388748e+05 -7.29495096e+04 2.49349605e+05 4 8.61926095e+03 -1.77061801e+05 -1.32925573e+05 5 -7.68795747e+03 -2.25680721e+04 -6.59683401e+03 6 1.87097288e+04 6.46750149e+03 -3.09272993e+04 7 2.16221282e+04 -2.96053804e+04 -1.37310225e+04 8 2.02781070e+04 -3.47813966e+04 -4.48303251e+04 9 -4.12488373e+04 -8.35918585e+02 -5.36476684e+04 10 3.40337713e+04 2.54158381e+04 -5.63927971e+04 11 1.21671231e+05 -6.44465987e+04 3.02140461e+04 12 -1.32795322e+05 1.06351195e+05 5.15374431e+04 13 -9.18493011e+04 -1.97566141e+04 -4.80040334e+04 14 -4.02482103e+04 4.68058808e+05 -2.88902793e+05 15 2.75245221e+05 -3.73157173e+05 2.88089292e+05 16 -1.66146736e+04 4.07631693e+04 2.45699922e+03 17 -2.79188980e+04 -2.07171412e+04 9.59567539e+03 18 -1.23390650e+04 9.24091711e+03 1.37627493e+04 19 -1.31836709e+05 -1.52523534e+05 3.76172819e+04 20 -2.07702039e+04 -1.39383180e+04 1.25655943e+04 21 -7.90944446e+04 -4.08080508e+04 -9.29242413e+04 22 1.64087346e+04 3.68635540e+04 3.43997072e+03 23 9.87977280e+04 -2.76590742e+04 1.09224889e+05 24 1.16610065e+05 1.60371071e+05 1.18933340e+04 25 -5.36913218e+04 1.51680308e+05 1.60465263e+05 26 -6.75823478e+04 6.37946738e+03 5.27065021e+04 27 2.17960927e+03 1.46247152e+04 1.89976310e+04 28 -7.71442420e+03 8.53735756e+03 4.87467201e+03 29 1.22212508e+04 1.70484021e+04 1.37763229e+04 30 9.56418161e+04 6.31184126e+04 -1.69972638e+05 31 2.08191363e+05 -3.46180169e+05 1.99438553e+05 32 -2.74752146e+05 3.04170844e+05 -2.45092081e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = U (Configuration in file "config-T-U.xyz") ----------------------------------------------------------------------------------------------------- Energy = 504246.97110505117 Forces: 1 -2.06829381e+05 4.98397841e+04 -2.72497129e+05 2 -4.86455193e+04 -7.19425932e+04 -5.62025488e+04 3 2.11388748e+05 -7.29495096e+04 2.49349605e+05 4 8.61926095e+03 -1.77061801e+05 -1.32925573e+05 5 -7.68795747e+03 -2.25680721e+04 -6.59683401e+03 6 1.87097288e+04 6.46750149e+03 -3.09272993e+04 7 2.16221282e+04 -2.96053804e+04 -1.37310225e+04 8 2.02781070e+04 -3.47813966e+04 -4.48303251e+04 9 -4.12488373e+04 -8.35918585e+02 -5.36476684e+04 10 3.40337713e+04 2.54158381e+04 -5.63927971e+04 11 1.21671231e+05 -6.44465987e+04 3.02140461e+04 12 -1.32795322e+05 1.06351195e+05 5.15374431e+04 13 -9.18493011e+04 -1.97566141e+04 -4.80040334e+04 14 -4.02482103e+04 4.68058808e+05 -2.88902793e+05 15 2.75245221e+05 -3.73157173e+05 2.88089292e+05 16 -1.66146736e+04 4.07631693e+04 2.45699922e+03 17 -2.79188980e+04 -2.07171412e+04 9.59567539e+03 18 -1.23390650e+04 9.24091711e+03 1.37627493e+04 19 -1.31836709e+05 -1.52523534e+05 3.76172819e+04 20 -2.07702039e+04 -1.39383180e+04 1.25655943e+04 21 -7.90944446e+04 -4.08080508e+04 -9.29242413e+04 22 1.64087346e+04 3.68635540e+04 3.43997072e+03 23 9.87977280e+04 -2.76590742e+04 1.09224889e+05 24 1.16610065e+05 1.60371071e+05 1.18933340e+04 25 -5.36913218e+04 1.51680308e+05 1.60465263e+05 26 -6.75823478e+04 6.37946738e+03 5.27065021e+04 27 2.17960927e+03 1.46247152e+04 1.89976310e+04 28 -7.71442420e+03 8.53735756e+03 4.87467201e+03 29 1.22212508e+04 1.70484021e+04 1.37763229e+04 30 9.56418161e+04 6.31184126e+04 -1.69972638e+05 31 2.08191363e+05 -3.46180169e+05 1.99438553e+05 32 -2.74752146e+05 3.04170844e+05 -2.45092081e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = V (Configuration in file "config-F-V.xyz") ----------------------------------------------------------------------------------------------------- Energy = 74606.75470493601 Forces: 1 -7.35744691e+03 -1.22080611e+04 -1.34114185e+04 2 -1.07686687e+03 1.89808185e+03 -4.49863668e+03 3 6.08101211e+04 -3.64534750e+04 -1.86687261e+04 4 -2.43878456e+04 7.01432633e+04 -9.94980993e+03 5 -2.22457762e+03 -3.08617129e+04 -3.02769347e+04 6 9.07058562e+03 2.03624009e+03 -1.13418355e+04 7 7.06648772e+03 -1.02727830e+04 7.65564574e+03 8 1.41680920e+03 2.95655636e+04 2.86393478e+04 9 -1.51050235e+04 -1.23072250e+04 -8.04202227e+03 10 1.57591705e+04 4.00223396e+04 -4.52455598e+04 11 1.03527263e+04 -3.69263142e+04 4.10602313e+04 12 -1.07868632e+04 1.10689399e+04 6.99924077e+03 13 -8.11111187e+03 6.18142486e+03 -4.50457371e+03 14 1.99108296e+03 4.14650248e+03 -2.11715369e+03 15 1.57764463e+03 -1.26095960e+04 -7.07526406e+03 16 5.97730702e+03 2.63971323e+03 -9.05202758e+03 17 -3.91598418e+04 -2.73610958e+04 4.36658395e+04 18 -7.29067856e+03 3.87709608e+03 -5.41070681e+03 19 -8.83608834e+03 -1.24870033e+04 -5.35698373e+02 20 -1.26988046e+03 -1.87923862e+03 1.64729143e+03 21 2.33834354e+03 -6.94622048e+03 2.04161319e+03 22 2.94901906e+02 2.69612598e+02 -3.66910853e+03 23 8.77414702e+02 -2.89017196e+03 1.87886922e+03 24 2.05362067e+04 -8.26368212e+03 1.24765235e+04 25 -4.52470087e+02 -1.87503632e+04 -1.83975930e+04 26 -1.46803101e+04 1.32953259e+04 4.56912605e+03 27 -2.09640701e+04 1.07128496e+04 1.87424915e+04 28 -3.62495330e+03 1.93929450e+04 2.08498784e+04 29 2.02661925e+04 -5.65917717e+03 -1.62455904e+04 30 3.54508947e+03 1.31272058e+04 1.04610669e+04 31 1.14240455e+03 2.98663349e+03 2.94566354e+03 32 2.30553986e+03 4.51238233e+03 4.80983093e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = V (Configuration in file "config-T-V.xyz") ----------------------------------------------------------------------------------------------------- Energy = 74606.75470493601 Forces: 1 -7.35744691e+03 -1.22080611e+04 -1.34114185e+04 2 -1.07686687e+03 1.89808185e+03 -4.49863668e+03 3 6.08101211e+04 -3.64534750e+04 -1.86687261e+04 4 -2.43878456e+04 7.01432633e+04 -9.94980993e+03 5 -2.22457762e+03 -3.08617129e+04 -3.02769347e+04 6 9.07058562e+03 2.03624009e+03 -1.13418355e+04 7 7.06648772e+03 -1.02727830e+04 7.65564574e+03 8 1.41680920e+03 2.95655636e+04 2.86393478e+04 9 -1.51050235e+04 -1.23072250e+04 -8.04202227e+03 10 1.57591705e+04 4.00223396e+04 -4.52455598e+04 11 1.03527263e+04 -3.69263142e+04 4.10602313e+04 12 -1.07868632e+04 1.10689399e+04 6.99924077e+03 13 -8.11111187e+03 6.18142486e+03 -4.50457371e+03 14 1.99108296e+03 4.14650248e+03 -2.11715369e+03 15 1.57764463e+03 -1.26095960e+04 -7.07526406e+03 16 5.97730702e+03 2.63971323e+03 -9.05202758e+03 17 -3.91598418e+04 -2.73610958e+04 4.36658395e+04 18 -7.29067856e+03 3.87709608e+03 -5.41070681e+03 19 -8.83608834e+03 -1.24870033e+04 -5.35698373e+02 20 -1.26988046e+03 -1.87923862e+03 1.64729143e+03 21 2.33834354e+03 -6.94622048e+03 2.04161319e+03 22 2.94901906e+02 2.69612598e+02 -3.66910853e+03 23 8.77414702e+02 -2.89017196e+03 1.87886922e+03 24 2.05362067e+04 -8.26368212e+03 1.24765235e+04 25 -4.52470087e+02 -1.87503632e+04 -1.83975930e+04 26 -1.46803101e+04 1.32953259e+04 4.56912605e+03 27 -2.09640701e+04 1.07128496e+04 1.87424915e+04 28 -3.62495330e+03 1.93929450e+04 2.08498784e+04 29 2.02661925e+04 -5.65917717e+03 -1.62455904e+04 30 3.54508947e+03 1.31272058e+04 1.04610669e+04 31 1.14240455e+03 2.98663349e+03 2.94566354e+03 32 2.30553986e+03 4.51238233e+03 4.80983093e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = W (Configuration in file "config-F-W.xyz") ----------------------------------------------------------------------------------------------------- Energy = 348722.81976505736 Forces: 1 -1.50667838e+04 -5.95366284e+03 -1.41769900e+04 2 -9.36835670e+04 -3.32564307e+03 -2.28692854e+05 3 -7.54894514e+04 -9.41687937e+04 6.09797854e+04 4 -1.58622545e+05 -1.58216716e+05 2.62468726e+04 5 3.40792421e+04 -2.87902810e+04 -4.23504422e+04 6 2.44912406e+04 1.42500269e+04 -4.48058759e+04 7 1.05734677e+04 -4.34417082e+04 3.14653402e+04 8 1.80953056e+05 3.00927319e+04 1.73966126e+05 9 -3.91954640e+04 1.09989211e+04 -5.04252806e+04 10 2.92822677e+03 1.44419425e+04 -3.54865701e+04 11 1.23354103e+05 1.85717187e+05 3.96756074e+04 12 -2.36144082e+04 2.35551176e+04 1.72887190e+04 13 -5.34775422e+03 3.07169026e+04 -1.92354033e+04 14 1.51119773e+04 7.38760999e+03 -1.19399047e+04 15 2.51676095e+04 2.80300188e+04 -4.34495597e+04 16 -3.30366895e+04 1.91786168e+04 -5.12518332e+04 17 -4.17979233e+04 -1.76066933e+04 -4.09659446e+04 18 1.27085545e+05 -1.01355114e+05 -7.50051634e+04 19 3.19357692e+04 -5.78523285e+03 5.07575143e+04 20 -5.90229441e+04 -4.05760745e+04 1.39254628e+05 21 -3.79658782e+04 -1.90377288e+04 -3.28049408e+04 22 5.25990253e+04 -4.84633089e+04 -5.18143675e+04 23 4.74904613e+04 -4.98124312e+04 6.44697354e+04 24 -3.29794480e+04 -3.28460526e+04 4.25144129e+04 25 -1.01558533e+05 1.29510104e+05 -7.01055941e+04 26 -7.39651995e+04 7.83927070e+04 1.95176177e+03 27 -8.12053978e+04 4.59119563e+04 1.36472839e+05 28 -2.62107113e+03 2.24321154e+03 2.27543023e+03 29 1.07812836e+05 -5.85834039e+04 -9.09338346e+04 30 6.26371833e+04 1.36746027e+04 5.36114013e+04 31 3.15530781e+04 6.07581410e+04 5.12061830e+04 32 -2.59976399e+03 1.31030476e+04 1.13082024e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = W (Configuration in file "config-T-W.xyz") ----------------------------------------------------------------------------------------------------- Energy = 348722.81976505736 Forces: 1 -1.50667838e+04 -5.95366284e+03 -1.41769900e+04 2 -9.36835670e+04 -3.32564307e+03 -2.28692854e+05 3 -7.54894514e+04 -9.41687937e+04 6.09797854e+04 4 -1.58622545e+05 -1.58216716e+05 2.62468726e+04 5 3.40792421e+04 -2.87902810e+04 -4.23504422e+04 6 2.44912406e+04 1.42500269e+04 -4.48058759e+04 7 1.05734677e+04 -4.34417082e+04 3.14653402e+04 8 1.80953056e+05 3.00927319e+04 1.73966126e+05 9 -3.91954640e+04 1.09989211e+04 -5.04252806e+04 10 2.92822677e+03 1.44419425e+04 -3.54865701e+04 11 1.23354103e+05 1.85717187e+05 3.96756074e+04 12 -2.36144082e+04 2.35551176e+04 1.72887190e+04 13 -5.34775422e+03 3.07169026e+04 -1.92354033e+04 14 1.51119773e+04 7.38760999e+03 -1.19399047e+04 15 2.51676095e+04 2.80300188e+04 -4.34495597e+04 16 -3.30366895e+04 1.91786168e+04 -5.12518332e+04 17 -4.17979233e+04 -1.76066933e+04 -4.09659446e+04 18 1.27085545e+05 -1.01355114e+05 -7.50051634e+04 19 3.19357692e+04 -5.78523285e+03 5.07575143e+04 20 -5.90229441e+04 -4.05760745e+04 1.39254628e+05 21 -3.79658782e+04 -1.90377288e+04 -3.28049408e+04 22 5.25990253e+04 -4.84633089e+04 -5.18143675e+04 23 4.74904613e+04 -4.98124312e+04 6.44697354e+04 24 -3.29794480e+04 -3.28460526e+04 4.25144129e+04 25 -1.01558533e+05 1.29510104e+05 -7.01055941e+04 26 -7.39651995e+04 7.83927070e+04 1.95176177e+03 27 -8.12053978e+04 4.59119563e+04 1.36472839e+05 28 -2.62107113e+03 2.24321154e+03 2.27543023e+03 29 1.07812836e+05 -5.85834039e+04 -9.09338346e+04 30 6.26371833e+04 1.36746027e+04 5.36114013e+04 31 3.15530781e+04 6.07581410e+04 5.12061830e+04 32 -2.59976399e+03 1.31030476e+04 1.13082024e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Xe (Configuration in file "config-F-Xe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 241.95701288159952 Forces: 1 -1.71275743e+02 -1.86710733e+02 -7.94631917e+01 2 8.30637081e+01 3.11554143e+02 1.24949711e+01 3 -3.76229916e+01 -6.38982938e+01 1.07270242e+02 4 -2.56812389e+01 -1.12055261e+02 1.35460822e+02 5 1.41033471e+02 -8.17735991e+01 -7.46128916e+01 6 1.94034125e+01 6.78696987e+01 -7.41800202e+01 7 -9.56211089e+00 -8.05554678e+01 6.36332385e+01 8 -6.21477514e+00 -5.96982014e+01 5.68586447e+01 9 -1.27663068e+01 1.18580878e+02 -1.32260463e+02 10 1.05664736e-01 2.59885156e+01 -2.51429009e+01 11 8.17372441e-02 5.07249929e+01 -3.91239119e+01 12 -5.87492482e+00 1.77630374e+00 2.54686903e+00 13 4.60895546e+00 3.17626099e+01 -9.02621364e+01 14 3.12019985e+01 1.45365984e+01 -3.05516717e+01 15 1.29089828e+01 8.06869253e+00 7.29583182e+00 16 -3.32993709e+01 5.42605725e+01 -1.19299987e+01 17 -5.75078835e+00 -7.26873938e+00 4.74229004e+00 18 1.92774861e+01 -7.34209684e+01 5.88245452e+01 19 6.51718866e+00 -2.11000341e+01 3.99654083e+00 20 -6.71999410e+01 -1.66457881e+02 7.77761151e+01 21 6.19933539e+00 -6.17382851e+00 9.32747703e+00 22 6.37413552e+00 -3.23038745e+00 -1.48735129e+01 23 3.68607522e+00 -8.25879394e+00 6.11853520e+00 24 8.96829266e+00 1.70844260e+00 5.94293457e+00 25 -5.48710451e+01 1.34771656e+02 -1.13434851e+02 26 -9.52727222e+00 1.30114218e+01 1.59637600e+00 27 7.47838993e+01 6.35531034e+01 5.00872664e+01 28 -4.17642761e+00 2.37065644e+00 4.86758001e+00 29 -1.17552312e+01 -6.64715307e+01 5.83251222e+01 30 3.49404777e+01 2.67815515e+01 2.45446925e+00 31 7.42139150e+00 4.59665362e+00 8.34328452e+00 32 -4.99804500e+00 5.15722923e+00 7.87239294e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Xe (Configuration in file "config-T-Xe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 241.95701288159952 Forces: 1 -1.71275743e+02 -1.86710733e+02 -7.94631917e+01 2 8.30637081e+01 3.11554143e+02 1.24949711e+01 3 -3.76229916e+01 -6.38982938e+01 1.07270242e+02 4 -2.56812389e+01 -1.12055261e+02 1.35460822e+02 5 1.41033471e+02 -8.17735991e+01 -7.46128916e+01 6 1.94034125e+01 6.78696987e+01 -7.41800202e+01 7 -9.56211089e+00 -8.05554678e+01 6.36332385e+01 8 -6.21477514e+00 -5.96982014e+01 5.68586447e+01 9 -1.27663068e+01 1.18580878e+02 -1.32260463e+02 10 1.05664736e-01 2.59885156e+01 -2.51429009e+01 11 8.17372441e-02 5.07249929e+01 -3.91239119e+01 12 -5.87492482e+00 1.77630374e+00 2.54686903e+00 13 4.60895546e+00 3.17626099e+01 -9.02621364e+01 14 3.12019985e+01 1.45365984e+01 -3.05516717e+01 15 1.29089828e+01 8.06869253e+00 7.29583182e+00 16 -3.32993709e+01 5.42605725e+01 -1.19299987e+01 17 -5.75078835e+00 -7.26873938e+00 4.74229004e+00 18 1.92774861e+01 -7.34209684e+01 5.88245452e+01 19 6.51718866e+00 -2.11000341e+01 3.99654083e+00 20 -6.71999410e+01 -1.66457881e+02 7.77761151e+01 21 6.19933539e+00 -6.17382851e+00 9.32747703e+00 22 6.37413552e+00 -3.23038745e+00 -1.48735129e+01 23 3.68607522e+00 -8.25879394e+00 6.11853520e+00 24 8.96829266e+00 1.70844260e+00 5.94293457e+00 25 -5.48710451e+01 1.34771656e+02 -1.13434851e+02 26 -9.52727222e+00 1.30114218e+01 1.59637600e+00 27 7.47838993e+01 6.35531034e+01 5.00872664e+01 28 -4.17642761e+00 2.37065644e+00 4.86758001e+00 29 -1.17552312e+01 -6.64715307e+01 5.83251222e+01 30 3.49404777e+01 2.67815515e+01 2.45446925e+00 31 7.42139150e+00 4.59665362e+00 8.34328452e+00 32 -4.99804500e+00 5.15722923e+00 7.87239294e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Y (Configuration in file "config-F-Y.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2390850.851240431 Forces: 1 -3.65094775e+04 -3.96723601e+04 -9.42895382e+04 2 -2.82008979e+05 4.64308408e+05 -3.22261951e+05 3 2.44767916e+05 -3.86928155e+05 2.10035797e+05 4 -3.79293003e+05 2.51870956e+05 5.94017605e+04 5 -5.93708804e+05 -2.40841016e+06 -2.17664841e+06 6 4.67059289e+05 1.82772867e+05 -5.12251299e+05 7 2.09859495e+05 -2.07528569e+05 7.73147756e+04 8 3.78792661e+05 2.09360127e+06 2.56754615e+06 9 -4.73087806e+04 -4.16229371e+04 -1.71248295e+04 10 -1.39491687e+04 5.40135266e+04 -9.36016087e+04 11 -4.72479451e+04 -2.47638336e+04 -4.13167968e+04 12 -3.24606225e+04 3.83001536e+04 -1.05135730e+04 13 4.93627081e+04 -1.14015828e+05 -1.38413763e+05 14 3.80023833e+04 3.95168399e+04 -5.63180195e+03 15 7.68706500e+05 1.59063333e+06 -1.62206142e+06 16 1.64100921e+04 1.83934081e+05 1.57143099e+05 17 -1.20789532e+06 -1.09121736e+06 -1.71067571e+06 18 5.02298223e+03 -1.04551063e+05 -9.40953651e+04 19 1.31517337e+06 -4.52932239e+05 9.28915759e+05 20 -2.31837867e+05 1.44109397e+06 8.91118831e+05 21 -1.61473703e+04 -1.05826590e+05 9.91302014e+04 22 -4.68874530e+05 -1.78336326e+06 1.50834572e+06 23 1.66104400e+06 -1.54035047e+06 -1.53105149e+04 24 -1.67205612e+06 1.48100309e+06 7.85080370e+04 25 -4.98196432e+05 -3.80461603e+05 -5.65531504e+05 26 2.67056296e+05 4.05390468e+05 -2.44455785e+05 27 3.56708521e+05 -3.25384604e+05 5.28822300e+05 28 -2.12624541e+05 4.25649828e+05 3.97861043e+05 29 -1.96753795e+05 2.10998365e+05 4.74894844e+04 30 5.54670865e+05 2.80467264e+04 -4.61998897e+05 31 9.48725297e+04 3.28309346e+03 9.46869222e+04 32 -4.90636858e+05 1.12612055e+05 4.79862896e+05 MONOATOMIC STRUCTURE (pbc=True)-- Species = Y (Configuration in file "config-T-Y.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2390850.851240431 Forces: 1 -3.65094775e+04 -3.96723601e+04 -9.42895382e+04 2 -2.82008979e+05 4.64308408e+05 -3.22261951e+05 3 2.44767916e+05 -3.86928155e+05 2.10035797e+05 4 -3.79293003e+05 2.51870956e+05 5.94017605e+04 5 -5.93708804e+05 -2.40841016e+06 -2.17664841e+06 6 4.67059289e+05 1.82772867e+05 -5.12251299e+05 7 2.09859495e+05 -2.07528569e+05 7.73147756e+04 8 3.78792661e+05 2.09360127e+06 2.56754615e+06 9 -4.73087806e+04 -4.16229371e+04 -1.71248295e+04 10 -1.39491687e+04 5.40135266e+04 -9.36016087e+04 11 -4.72479451e+04 -2.47638336e+04 -4.13167968e+04 12 -3.24606225e+04 3.83001536e+04 -1.05135730e+04 13 4.93627081e+04 -1.14015828e+05 -1.38413763e+05 14 3.80023833e+04 3.95168399e+04 -5.63180195e+03 15 7.68706500e+05 1.59063333e+06 -1.62206142e+06 16 1.64100921e+04 1.83934081e+05 1.57143099e+05 17 -1.20789532e+06 -1.09121736e+06 -1.71067571e+06 18 5.02298223e+03 -1.04551063e+05 -9.40953651e+04 19 1.31517337e+06 -4.52932239e+05 9.28915759e+05 20 -2.31837867e+05 1.44109397e+06 8.91118831e+05 21 -1.61473703e+04 -1.05826590e+05 9.91302014e+04 22 -4.68874530e+05 -1.78336326e+06 1.50834572e+06 23 1.66104400e+06 -1.54035047e+06 -1.53105149e+04 24 -1.67205612e+06 1.48100309e+06 7.85080370e+04 25 -4.98196432e+05 -3.80461603e+05 -5.65531504e+05 26 2.67056296e+05 4.05390468e+05 -2.44455785e+05 27 3.56708521e+05 -3.25384604e+05 5.28822300e+05 28 -2.12624541e+05 4.25649828e+05 3.97861043e+05 29 -1.96753795e+05 2.10998365e+05 4.74894844e+04 30 5.54670865e+05 2.80467264e+04 -4.61998897e+05 31 9.48725297e+04 3.28309346e+03 9.46869222e+04 32 -4.90636858e+05 1.12612055e+05 4.79862896e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = Yb (Configuration in file "config-F-Yb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 69799.27967921257 Forces: 1 -1.12747118e+04 -1.13891405e+04 -1.58688382e+04 2 1.79930624e+03 -8.21386623e+02 -1.22415524e+04 3 -2.59327073e+03 -9.25938311e+03 1.35648877e+04 4 -8.43123607e+03 1.47504137e+04 3.40204047e+03 5 8.55809759e+03 -4.10610236e+03 -1.06533712e+04 6 2.26213336e+04 8.46573772e+02 -2.58258877e+04 7 2.62717418e+03 -5.41883218e+03 2.83588461e+03 8 -2.20510180e+04 1.37256117e+03 2.37378710e+04 9 -1.54831890e+04 4.52957720e+02 -1.13969068e+04 10 -9.81765147e+03 2.08362745e+04 -4.57122060e+03 11 6.27784372e+03 2.73213858e+03 2.12862387e+04 12 -6.32476397e+02 9.52482241e+02 3.59468495e+02 13 1.29039626e+04 -1.56060074e+04 -1.31966359e+04 14 2.11945428e+04 9.61349186e+03 -3.50038016e+04 15 1.18139617e+04 1.17360483e+04 -1.39975020e+04 16 -1.69454554e+04 -9.66494593e+02 4.01910095e+04 17 -3.04121370e+03 -7.34569056e+03 3.81059467e+03 18 1.52133302e+04 -7.33998441e+03 5.15620802e+03 19 6.39529590e+03 -4.98775709e+03 1.39234758e+03 20 -5.15252093e+03 4.81289068e+03 1.71094805e+03 21 -1.05705663e+04 -2.19601903e+04 -1.05942543e+04 22 1.26241695e+04 -4.71813019e+03 3.76365228e+03 23 1.05940521e+04 -8.28991137e+03 5.22258929e+03 24 -1.08602176e+04 1.86923105e+04 1.17757718e+04 25 -2.83829504e+04 -9.92787093e+03 -3.07149923e+03 26 1.98164680e+04 2.26433249e+04 -4.52705320e+03 27 1.64310822e+03 -5.14162030e+03 7.83810983e+03 28 -4.80410123e+03 2.53030498e+03 5.16101368e+03 29 -1.18292910e+04 -7.49581149e+03 -1.70042313e+03 30 3.74357912e+04 1.11047453e+04 -3.49335902e+04 31 1.10610198e+04 -1.08451291e+04 8.30246528e+03 32 -4.07095872e+04 1.25429242e+04 3.80714355e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Yb (Configuration in file "config-T-Yb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 69799.27967921257 Forces: 1 -1.12747118e+04 -1.13891405e+04 -1.58688382e+04 2 1.79930624e+03 -8.21386623e+02 -1.22415524e+04 3 -2.59327073e+03 -9.25938311e+03 1.35648877e+04 4 -8.43123607e+03 1.47504137e+04 3.40204047e+03 5 8.55809759e+03 -4.10610236e+03 -1.06533712e+04 6 2.26213336e+04 8.46573772e+02 -2.58258877e+04 7 2.62717418e+03 -5.41883218e+03 2.83588461e+03 8 -2.20510180e+04 1.37256117e+03 2.37378710e+04 9 -1.54831890e+04 4.52957720e+02 -1.13969068e+04 10 -9.81765147e+03 2.08362745e+04 -4.57122060e+03 11 6.27784372e+03 2.73213858e+03 2.12862387e+04 12 -6.32476397e+02 9.52482241e+02 3.59468495e+02 13 1.29039626e+04 -1.56060074e+04 -1.31966359e+04 14 2.11945428e+04 9.61349186e+03 -3.50038016e+04 15 1.18139617e+04 1.17360483e+04 -1.39975020e+04 16 -1.69454554e+04 -9.66494593e+02 4.01910095e+04 17 -3.04121370e+03 -7.34569056e+03 3.81059467e+03 18 1.52133302e+04 -7.33998441e+03 5.15620802e+03 19 6.39529590e+03 -4.98775709e+03 1.39234758e+03 20 -5.15252093e+03 4.81289068e+03 1.71094805e+03 21 -1.05705663e+04 -2.19601903e+04 -1.05942543e+04 22 1.26241695e+04 -4.71813019e+03 3.76365228e+03 23 1.05940521e+04 -8.28991137e+03 5.22258929e+03 24 -1.08602176e+04 1.86923105e+04 1.17757718e+04 25 -2.83829504e+04 -9.92787093e+03 -3.07149923e+03 26 1.98164680e+04 2.26433249e+04 -4.52705320e+03 27 1.64310822e+03 -5.14162030e+03 7.83810983e+03 28 -4.80410123e+03 2.53030498e+03 5.16101368e+03 29 -1.18292910e+04 -7.49581149e+03 -1.70042313e+03 30 3.74357912e+04 1.11047453e+04 -3.49335902e+04 31 1.10610198e+04 -1.08451291e+04 8.30246528e+03 32 -4.07095872e+04 1.25429242e+04 3.80714355e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Zn (Configuration in file "config-F-Zn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 251.05976293887943 Forces: 1 -5.01344788e+00 -2.91175596e+00 -2.77488826e+00 2 -3.93897398e+00 1.04306482e+01 -3.53613116e+01 3 -3.33134420e+01 -2.46501620e+01 3.46634642e+01 4 -2.49688653e+01 3.94514366e+01 -3.54189326e+01 5 -5.87997096e-01 -9.58914155e+01 -5.80790322e+01 6 9.70907236e+01 4.62055682e+01 -8.50273053e+01 7 1.31813361e+02 -2.52780663e+02 -1.77643771e+02 8 -1.35018467e+02 1.09880591e+02 6.32414591e+01 9 -9.96132413e+01 -6.61957397e+01 -6.17695622e+00 10 6.71644140e+01 8.98104474e+01 -2.25178466e+01 11 -2.93035323e+00 1.00482608e+02 -9.23330897e+01 12 -3.04980911e+01 1.19646788e+01 -8.83192146e+00 13 4.45148251e+01 -4.00698934e+01 -4.44868754e+01 14 1.12929429e+01 2.04690898e+01 -1.66105293e+01 15 1.61318042e+01 -3.93045700e+01 -1.71891024e+01 16 1.43593134e+02 -1.31899785e+01 -1.11756873e+02 17 5.10661177e+00 -4.54713906e+01 3.36102704e+01 18 1.09388468e+02 -2.47766871e+02 9.98569537e+01 19 -1.87988202e+01 -1.45068330e+01 7.49784753e+00 20 -3.65958896e+00 -1.05885804e+01 1.14873351e+01 21 -1.09190695e+02 -5.71659765e+01 2.38123636e+01 22 6.67408608e+01 2.20860344e+02 1.59356225e+02 23 3.12851182e+01 -5.59799476e+00 3.42475291e+01 24 8.51711921e+00 -1.76003444e+01 3.41577771e+01 25 -1.30749311e+02 1.31309857e+02 2.37820122e+01 26 -1.31203257e+02 5.11266386e+01 1.46975265e+02 27 -3.86017607e+01 2.06221583e+01 4.85733635e+01 28 -7.47994121e+00 1.37775694e+01 1.10717001e+01 29 1.36219287e+01 3.28619797e+01 -6.69952150e+01 30 1.95121697e+01 2.74645770e+01 2.32935624e+01 31 1.64034669e+01 -2.29377373e+00 1.63602860e+01 32 -6.61069636e+00 9.26775004e+00 9.21623608e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Zn (Configuration in file "config-T-Zn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 251.05976293887943 Forces: 1 -5.01344788e+00 -2.91175596e+00 -2.77488826e+00 2 -3.93897398e+00 1.04306482e+01 -3.53613116e+01 3 -3.33134420e+01 -2.46501620e+01 3.46634642e+01 4 -2.49688653e+01 3.94514366e+01 -3.54189326e+01 5 -5.87997096e-01 -9.58914155e+01 -5.80790322e+01 6 9.70907236e+01 4.62055682e+01 -8.50273053e+01 7 1.31813361e+02 -2.52780663e+02 -1.77643771e+02 8 -1.35018467e+02 1.09880591e+02 6.32414591e+01 9 -9.96132413e+01 -6.61957397e+01 -6.17695622e+00 10 6.71644140e+01 8.98104474e+01 -2.25178466e+01 11 -2.93035323e+00 1.00482608e+02 -9.23330897e+01 12 -3.04980911e+01 1.19646788e+01 -8.83192146e+00 13 4.45148251e+01 -4.00698934e+01 -4.44868754e+01 14 1.12929429e+01 2.04690898e+01 -1.66105293e+01 15 1.61318042e+01 -3.93045700e+01 -1.71891024e+01 16 1.43593134e+02 -1.31899785e+01 -1.11756873e+02 17 5.10661177e+00 -4.54713906e+01 3.36102704e+01 18 1.09388468e+02 -2.47766871e+02 9.98569537e+01 19 -1.87988202e+01 -1.45068330e+01 7.49784753e+00 20 -3.65958896e+00 -1.05885804e+01 1.14873351e+01 21 -1.09190695e+02 -5.71659765e+01 2.38123636e+01 22 6.67408608e+01 2.20860344e+02 1.59356225e+02 23 3.12851182e+01 -5.59799476e+00 3.42475291e+01 24 8.51711921e+00 -1.76003444e+01 3.41577771e+01 25 -1.30749311e+02 1.31309857e+02 2.37820122e+01 26 -1.31203257e+02 5.11266386e+01 1.46975265e+02 27 -3.86017607e+01 2.06221583e+01 4.85733635e+01 28 -7.47994121e+00 1.37775694e+01 1.10717001e+01 29 1.36219287e+01 3.28619797e+01 -6.69952150e+01 30 1.95121697e+01 2.74645770e+01 2.32935624e+01 31 1.64034669e+01 -2.29377373e+00 1.63602860e+01 32 -6.61069636e+00 9.26775004e+00 9.21623608e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Zr (Configuration in file "config-F-Zr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 655903.9982354126 Forces: 1 -1.28335278e+04 -1.22508520e+05 -1.21247435e+05 2 8.97910350e+04 -4.43962139e+03 -7.06513052e+04 3 -8.23427909e+04 -4.50615206e+04 1.30371281e+05 4 -9.82398044e+04 9.89556004e+04 1.68695796e+05 5 9.51996593e+04 -4.11537456e+03 -1.28083784e+05 6 -7.42814006e+03 9.01140832e+04 -8.36617763e+04 7 3.49519836e+04 -9.72763920e+04 5.60599667e+04 8 -1.40041057e+04 -1.76652225e+05 -2.36521272e+05 9 -6.66304912e+04 -1.90054254e+04 -3.50619773e+04 10 -8.35810938e+04 1.94110439e+05 -1.09659504e+05 11 -2.77356348e+05 -1.80237465e+05 2.82768129e+05 12 -1.01961886e+05 3.02614896e+04 -2.14827116e+04 13 3.71872675e+05 -1.89124027e+05 -4.05423900e+05 14 2.50705474e+03 1.53543543e+03 -2.17389602e+03 15 2.49662556e+04 2.83573364e+04 -4.01530845e+04 16 1.15456561e+05 1.73946849e+05 7.49489613e+04 17 -7.71924555e+04 -1.23950520e+05 -6.51624717e+04 18 9.44107218e+04 2.96763704e+05 -3.39842621e+05 19 4.68641237e+04 -3.16582540e+05 3.22539241e+05 20 -1.78087347e+05 6.93666284e+04 8.02680984e+04 21 -5.67912079e+04 -1.11067042e+05 -1.52711722e+04 22 1.15049930e+05 -6.30496006e+03 2.09735682e+04 23 3.00142453e+04 -2.13318400e+04 2.82590182e+04 24 7.13750104e+04 7.52497331e+04 4.72819853e+04 25 -1.20239905e+05 -9.63161170e+04 -5.94211058e+04 26 6.85670621e+04 1.82956218e+05 1.29884938e+05 27 4.96316822e+05 -4.35642608e+05 4.87899399e+04 28 -4.55870284e+05 4.46259981e+05 6.93226614e+04 29 -3.95814288e+04 2.15213590e+05 2.25618577e+05 30 2.26750196e+04 2.01403063e+04 -1.33530126e+04 31 1.67002571e+04 1.22337154e+04 3.31117273e+04 32 -2.45775992e+04 1.41510875e+04 2.82771396e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Zr (Configuration in file "config-T-Zr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 655903.9982354126 Forces: 1 -1.28335278e+04 -1.22508520e+05 -1.21247435e+05 2 8.97910350e+04 -4.43962139e+03 -7.06513052e+04 3 -8.23427909e+04 -4.50615206e+04 1.30371281e+05 4 -9.82398044e+04 9.89556004e+04 1.68695796e+05 5 9.51996593e+04 -4.11537456e+03 -1.28083784e+05 6 -7.42814006e+03 9.01140832e+04 -8.36617763e+04 7 3.49519836e+04 -9.72763920e+04 5.60599667e+04 8 -1.40041057e+04 -1.76652225e+05 -2.36521272e+05 9 -6.66304912e+04 -1.90054254e+04 -3.50619773e+04 10 -8.35810938e+04 1.94110439e+05 -1.09659504e+05 11 -2.77356348e+05 -1.80237465e+05 2.82768129e+05 12 -1.01961886e+05 3.02614896e+04 -2.14827116e+04 13 3.71872675e+05 -1.89124027e+05 -4.05423900e+05 14 2.50705474e+03 1.53543543e+03 -2.17389602e+03 15 2.49662556e+04 2.83573364e+04 -4.01530845e+04 16 1.15456561e+05 1.73946849e+05 7.49489613e+04 17 -7.71924555e+04 -1.23950520e+05 -6.51624717e+04 18 9.44107218e+04 2.96763704e+05 -3.39842621e+05 19 4.68641237e+04 -3.16582540e+05 3.22539241e+05 20 -1.78087347e+05 6.93666284e+04 8.02680984e+04 21 -5.67912079e+04 -1.11067042e+05 -1.52711722e+04 22 1.15049930e+05 -6.30496006e+03 2.09735682e+04 23 3.00142453e+04 -2.13318400e+04 2.82590182e+04 24 7.13750104e+04 7.52497331e+04 4.72819853e+04 25 -1.20239905e+05 -9.63161170e+04 -5.94211058e+04 26 6.85670621e+04 1.82956218e+05 1.29884938e+05 27 4.96316822e+05 -4.35642608e+05 4.87899399e+04 28 -4.55870284e+05 4.46259981e+05 6.93226614e+04 29 -3.95814288e+04 2.15213590e+05 2.25618577e+05 30 2.26750196e+04 2.01403063e+04 -1.33530126e+04 31 1.67002571e+04 1.22337154e+04 3.31117273e+04 32 -2.45775992e+04 1.41510875e+04 2.82771396e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = user01 (Configuration in file "config-F-user01.xyz") ----------------------------------------------------------------------------------------------------- Energy = -5.998162428769897 Forces: 1 3.28988390e-01 5.72855399e-01 6.65123619e-01 2 1.42069796e-01 3.70059339e-01 4.25784287e-01 3 -8.89966846e-02 3.04393618e-01 -2.23747302e-01 4 1.78766393e-01 -5.95652121e-01 -3.88468917e-01 5 -1.42429835e-01 2.38106387e-01 3.24553404e-01 6 -3.76103628e-01 2.06357256e-01 2.87134530e-01 7 -2.82407690e-01 2.20908433e-01 8.22770436e-02 8 9.15690465e-02 1.24473341e-01 -2.28524510e-01 9 3.01198826e-01 -1.17035376e-01 3.22267008e-01 10 5.10854238e-02 -4.17523794e-01 5.43430165e-01 11 1.11856509e-01 2.12985416e-01 -3.29965674e-01 12 3.10343022e-01 -2.20019967e-01 9.76430402e-03 13 -1.59821600e-01 -3.57262825e-01 4.26723426e-01 14 -1.18868408e-01 -2.23888735e-01 1.89599751e-01 15 -4.54331997e-01 9.31088619e-02 -2.19679246e-02 16 -2.06225075e-01 -4.47846096e-01 1.54932170e-01 17 2.49895798e-01 3.16295655e-01 -1.41691300e-01 18 -1.46210068e-01 -7.71214133e-02 2.19876975e-01 19 8.23865945e-02 3.47954746e-01 -3.83332242e-01 20 4.09908108e-01 5.13451665e-01 -7.42518550e-01 21 1.10906395e-01 3.02277429e-01 4.36798038e-03 22 -5.66253578e-01 9.75878746e-02 3.84482069e-01 23 -1.77661989e-01 2.16803243e-01 -2.52060010e-01 24 5.09502562e-01 2.25961009e-01 -6.15826484e-01 25 3.73298978e-01 -4.54298394e-01 8.19308573e-01 26 2.41199580e-01 -3.00376591e-01 -1.72945007e-01 27 -7.07060948e-01 2.31568320e-01 -4.12413449e-01 28 5.51336269e-01 -5.49421390e-01 -2.60322159e-01 29 5.14915929e-01 3.79098167e-01 1.29687037e-01 30 -5.68428058e-01 -5.92231268e-01 -2.18186287e-02 31 -6.10893444e-01 -3.34661245e-01 -5.56881965e-01 32 4.64653836e-02 -2.86906945e-01 -2.36828221e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = user01 (Configuration in file "config-T-user01.xyz") ----------------------------------------------------------------------------------------------------- Energy = -5.998162428769897 Forces: 1 3.28988390e-01 5.72855399e-01 6.65123619e-01 2 1.42069796e-01 3.70059339e-01 4.25784287e-01 3 -8.89966846e-02 3.04393618e-01 -2.23747302e-01 4 1.78766393e-01 -5.95652121e-01 -3.88468917e-01 5 -1.42429835e-01 2.38106387e-01 3.24553404e-01 6 -3.76103628e-01 2.06357256e-01 2.87134530e-01 7 -2.82407690e-01 2.20908433e-01 8.22770436e-02 8 9.15690465e-02 1.24473341e-01 -2.28524510e-01 9 3.01198826e-01 -1.17035376e-01 3.22267008e-01 10 5.10854238e-02 -4.17523794e-01 5.43430165e-01 11 1.11856509e-01 2.12985416e-01 -3.29965674e-01 12 3.10343022e-01 -2.20019967e-01 9.76430402e-03 13 -1.59821600e-01 -3.57262825e-01 4.26723426e-01 14 -1.18868408e-01 -2.23888735e-01 1.89599751e-01 15 -4.54331997e-01 9.31088619e-02 -2.19679246e-02 16 -2.06225075e-01 -4.47846096e-01 1.54932170e-01 17 2.49895798e-01 3.16295655e-01 -1.41691300e-01 18 -1.46210068e-01 -7.71214133e-02 2.19876975e-01 19 8.23865945e-02 3.47954746e-01 -3.83332242e-01 20 4.09908108e-01 5.13451665e-01 -7.42518550e-01 21 1.10906395e-01 3.02277429e-01 4.36798038e-03 22 -5.66253578e-01 9.75878746e-02 3.84482069e-01 23 -1.77661989e-01 2.16803243e-01 -2.52060010e-01 24 5.09502562e-01 2.25961009e-01 -6.15826484e-01 25 3.73298978e-01 -4.54298394e-01 8.19308573e-01 26 2.41199580e-01 -3.00376591e-01 -1.72945007e-01 27 -7.07060948e-01 2.31568320e-01 -4.12413449e-01 28 5.51336269e-01 -5.49421390e-01 -2.60322159e-01 29 5.14915929e-01 3.79098167e-01 1.29687037e-01 30 -5.68428058e-01 -5.92231268e-01 -2.18186287e-02 31 -6.10893444e-01 -3.34661245e-01 -5.56881965e-01 32 4.64653836e-02 -2.86906945e-01 -2.36828221e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = user02 (Configuration in file "config-F-user02.xyz") ----------------------------------------------------------------------------------------------------- Energy = -6.181467068189894 Forces: 1 3.36531353e-01 1.41965394e-01 2.46637280e-01 2 2.61138666e-01 -9.25409584e-03 4.05041032e-01 3 3.42729591e-01 4.77041806e-01 -1.67359896e-01 4 2.10458193e-01 7.94526801e-02 3.94819289e-02 5 -1.83744899e-01 2.84360274e-01 3.09130761e-01 6 -1.07097260e+00 9.05630373e-01 4.58687071e-01 7 -1.99356937e-01 3.74957132e-01 2.09055276e-01 8 -3.35808395e-01 -2.03747186e-01 -1.15831640e-01 9 5.90194117e-01 3.79502498e-01 2.48863133e-01 10 -4.54716962e-01 -5.50916450e-01 3.64302364e-01 11 2.11965128e-01 5.27338412e-01 2.36596530e-01 12 5.38528443e-01 -3.30027922e-01 4.19777163e-02 13 7.70858386e-01 -9.43984405e-01 2.10860755e-01 14 -1.34074316e-01 -2.01513706e-01 1.59391837e-01 15 -5.25026162e-01 5.10213432e-02 2.76759167e-01 16 -3.58977974e-01 -9.29367304e-01 6.75772621e-01 17 2.59061162e-01 1.97597825e-01 1.75244469e-01 18 2.04906245e-01 -1.52007361e-01 -1.00182649e-01 19 -1.57520341e-01 1.59648165e-01 -3.69016518e-01 20 3.65629917e-01 4.23275226e-01 -5.32074952e-01 21 -2.15621787e-01 5.61040323e-01 -2.36306132e-01 22 -2.20677965e-01 -7.92751983e-02 -2.30109009e-01 23 -2.85677795e-01 4.19319071e-01 -1.14872690e-01 24 2.18596477e-01 -1.64610501e-01 -3.14827943e-01 25 3.29765501e-01 -3.50579119e-01 5.32845210e-01 26 1.74982717e-01 -5.51219562e-01 -6.15627026e-01 27 -3.81229493e-01 6.07328249e-02 -4.18900630e-01 28 2.62621013e-01 -4.19845099e-01 -1.10624315e-01 29 1.63088347e-02 5.80075455e-01 -5.81252808e-01 30 -3.53649656e-01 -4.10454197e-01 -1.87141529e-01 31 -2.70252837e-01 -2.07937353e-02 -2.18778255e-01 32 5.30323724e-02 -3.05362960e-01 -2.77741158e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = user02 (Configuration in file "config-T-user02.xyz") ----------------------------------------------------------------------------------------------------- Energy = -6.181467068189894 Forces: 1 3.36531353e-01 1.41965394e-01 2.46637280e-01 2 2.61138666e-01 -9.25409584e-03 4.05041032e-01 3 3.42729591e-01 4.77041806e-01 -1.67359896e-01 4 2.10458193e-01 7.94526801e-02 3.94819289e-02 5 -1.83744899e-01 2.84360274e-01 3.09130761e-01 6 -1.07097260e+00 9.05630373e-01 4.58687071e-01 7 -1.99356937e-01 3.74957132e-01 2.09055276e-01 8 -3.35808395e-01 -2.03747186e-01 -1.15831640e-01 9 5.90194117e-01 3.79502498e-01 2.48863133e-01 10 -4.54716962e-01 -5.50916450e-01 3.64302364e-01 11 2.11965128e-01 5.27338412e-01 2.36596530e-01 12 5.38528443e-01 -3.30027922e-01 4.19777163e-02 13 7.70858386e-01 -9.43984405e-01 2.10860755e-01 14 -1.34074316e-01 -2.01513706e-01 1.59391837e-01 15 -5.25026162e-01 5.10213432e-02 2.76759167e-01 16 -3.58977974e-01 -9.29367304e-01 6.75772621e-01 17 2.59061162e-01 1.97597825e-01 1.75244469e-01 18 2.04906245e-01 -1.52007361e-01 -1.00182649e-01 19 -1.57520341e-01 1.59648165e-01 -3.69016518e-01 20 3.65629917e-01 4.23275226e-01 -5.32074952e-01 21 -2.15621787e-01 5.61040323e-01 -2.36306132e-01 22 -2.20677965e-01 -7.92751983e-02 -2.30109009e-01 23 -2.85677795e-01 4.19319071e-01 -1.14872690e-01 24 2.18596477e-01 -1.64610501e-01 -3.14827943e-01 25 3.29765501e-01 -3.50579119e-01 5.32845210e-01 26 1.74982717e-01 -5.51219562e-01 -6.15627026e-01 27 -3.81229493e-01 6.07328249e-02 -4.18900630e-01 28 2.62621013e-01 -4.19845099e-01 -1.10624315e-01 29 1.63088347e-02 5.80075455e-01 -5.81252808e-01 30 -3.53649656e-01 -4.10454197e-01 -1.87141529e-01 31 -2.70252837e-01 -2.07937353e-02 -2.18778255e-01 32 5.30323724e-02 -3.05362960e-01 -2.77741158e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = user03 (Configuration in file "config-F-user03.xyz") ----------------------------------------------------------------------------------------------------- Energy = -5.937080691855659 Forces: 1 1.07887477e-01 9.61542518e-02 9.49233057e-02 2 2.72723712e-01 -1.49971755e-01 2.65390376e-01 3 1.58197632e-01 2.91575305e-01 -8.32538103e-02 4 3.03127115e-01 3.59806500e-01 -2.99794781e-01 5 -2.92853271e-01 4.07177830e-01 3.14848025e-01 6 -4.64677261e-01 1.50435423e-01 3.01796778e-01 7 -5.11444484e-01 7.00606572e-01 1.12000944e-01 8 3.52503743e-01 -4.60335430e-01 1.06525177e-02 9 2.74263751e-01 -1.91538955e-01 4.63321599e-01 10 1.11649521e-01 -2.07648403e-01 4.16303188e-01 11 -2.07173486e-01 2.76475900e-01 1.89347955e-01 12 4.10549032e-01 -4.61830349e-01 2.72905907e-02 13 6.00302655e-02 -3.38414615e-01 2.08150748e-01 14 -1.41588239e-01 -1.08606188e-01 1.68679528e-01 15 -3.35914996e-01 2.32380178e-01 1.35675476e-01 16 3.19965958e-02 -3.42234030e-01 1.20122995e-01 17 1.55188486e-01 2.07211487e-01 1.06348487e-01 18 3.32386775e-01 9.46469895e-02 2.09003833e-01 19 2.20815744e-01 2.76759708e-01 -4.25084200e-01 20 2.38183781e-01 1.13453201e-01 -2.73370826e-01 21 -2.51149796e-01 3.91964451e-01 3.01933673e-02 22 -3.32060236e-01 -1.90293649e-01 4.86088744e-02 23 -5.38232785e-02 2.57975521e-01 -3.35882984e-01 24 -1.82041222e-01 2.90116360e-02 -4.45068723e-01 25 6.51349126e-01 4.70830059e-01 6.17327667e-01 26 3.88538220e-01 -9.06302326e-01 1.57713442e-01 27 -4.40922487e-01 4.66674962e-01 -7.03598915e-01 28 6.12214718e-01 -1.16509377e+00 -5.13429901e-01 29 -6.95457369e-01 5.11118809e-01 4.27337183e-02 30 -3.82505653e-01 -3.89633369e-01 -3.61595503e-01 31 -1.62607344e-01 -6.79156581e-02 -1.32962233e-01 32 -2.27386570e-01 -3.54440286e-01 -4.66391538e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = user03 (Configuration in file "config-T-user03.xyz") ----------------------------------------------------------------------------------------------------- Energy = -5.937080691855659 Forces: 1 1.07887477e-01 9.61542518e-02 9.49233057e-02 2 2.72723712e-01 -1.49971755e-01 2.65390376e-01 3 1.58197632e-01 2.91575305e-01 -8.32538103e-02 4 3.03127115e-01 3.59806500e-01 -2.99794781e-01 5 -2.92853271e-01 4.07177830e-01 3.14848025e-01 6 -4.64677261e-01 1.50435423e-01 3.01796778e-01 7 -5.11444484e-01 7.00606572e-01 1.12000944e-01 8 3.52503743e-01 -4.60335430e-01 1.06525177e-02 9 2.74263751e-01 -1.91538955e-01 4.63321599e-01 10 1.11649521e-01 -2.07648403e-01 4.16303188e-01 11 -2.07173486e-01 2.76475900e-01 1.89347955e-01 12 4.10549032e-01 -4.61830349e-01 2.72905907e-02 13 6.00302655e-02 -3.38414615e-01 2.08150748e-01 14 -1.41588239e-01 -1.08606188e-01 1.68679528e-01 15 -3.35914996e-01 2.32380178e-01 1.35675476e-01 16 3.19965958e-02 -3.42234030e-01 1.20122995e-01 17 1.55188486e-01 2.07211487e-01 1.06348487e-01 18 3.32386775e-01 9.46469895e-02 2.09003833e-01 19 2.20815744e-01 2.76759708e-01 -4.25084200e-01 20 2.38183781e-01 1.13453201e-01 -2.73370826e-01 21 -2.51149796e-01 3.91964451e-01 3.01933673e-02 22 -3.32060236e-01 -1.90293649e-01 4.86088744e-02 23 -5.38232785e-02 2.57975521e-01 -3.35882984e-01 24 -1.82041222e-01 2.90116360e-02 -4.45068723e-01 25 6.51349126e-01 4.70830059e-01 6.17327667e-01 26 3.88538220e-01 -9.06302326e-01 1.57713442e-01 27 -4.40922487e-01 4.66674962e-01 -7.03598915e-01 28 6.12214718e-01 -1.16509377e+00 -5.13429901e-01 29 -6.95457369e-01 5.11118809e-01 4.27337183e-02 30 -3.82505653e-01 -3.89633369e-01 -3.61595503e-01 31 -1.62607344e-01 -6.79156581e-02 -1.32962233e-01 32 -2.27386570e-01 -3.54440286e-01 -4.66391538e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = user04 (Configuration in file "config-F-user04.xyz") ----------------------------------------------------------------------------------------------------- Energy = -7.260280091744328 Forces: 1 1.36070856e-01 1.50491990e-01 1.86033641e-01 2 2.48185828e-01 3.31907833e-01 6.32558282e-01 3 -1.62333882e-01 6.03118731e-01 2.61244156e-01 4 6.79118709e-01 4.85236690e-02 2.77583332e-01 5 4.27712326e-02 1.74400892e-01 1.98182995e-01 6 -3.81726205e-01 3.29404715e-01 4.28725571e-01 7 -1.88921017e-01 2.01444713e-01 -1.14956918e-01 8 -3.16747982e-01 3.34939481e-01 -4.33499474e-01 9 3.45562665e-01 1.21208921e-02 2.99183429e-01 10 -1.22771729e-01 -3.24299748e-01 3.72210064e-01 11 -4.44127448e-01 1.58591292e-01 2.05528050e-01 12 1.10163971e+00 -5.18035482e-01 4.20270071e-01 13 2.47204369e-01 -4.57567174e-01 6.39422155e-01 14 -3.88341289e-01 -6.00513696e-01 6.34184405e-01 15 -6.00887467e-01 3.59812029e-01 -8.04771155e-01 16 5.19474388e-01 -4.42232396e-01 3.08212911e-01 17 1.82600921e-01 5.07525754e-01 1.62114272e-01 18 -1.80741972e-01 -1.65112756e-01 -5.65735460e-01 19 2.59031910e-01 1.30190296e-01 -4.72820291e-01 20 2.06821966e-01 -2.79679483e-01 -4.14619865e-01 21 -2.90321826e-01 2.65532728e-01 3.11250724e-01 22 -5.77987720e-01 3.13996651e-01 7.12477957e-01 23 -2.05680430e-01 2.51295845e-01 -2.27144569e-01 24 1.03760495e+00 6.83709578e-01 -6.02517521e-01 25 5.26220440e-01 2.44839826e-01 -5.02442889e-01 26 -3.77029318e-01 -6.93753415e-01 -3.75528555e-01 27 1.09664933e+00 7.98979393e-01 -8.75684215e-01 28 2.87541901e-01 -2.44604306e-01 -2.32035521e-01 29 -4.14855497e-01 4.60151238e-01 1.09717334e+00 30 -5.83166386e-01 -2.44731435e-01 -4.27091443e-01 31 -9.85240823e-01 -9.86649303e-01 -4.44359852e-01 32 -6.95618185e-01 -1.40379835e+00 -6.53147633e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = user04 (Configuration in file "config-T-user04.xyz") ----------------------------------------------------------------------------------------------------- Energy = -7.260280091744328 Forces: 1 1.36070856e-01 1.50491990e-01 1.86033641e-01 2 2.48185828e-01 3.31907833e-01 6.32558282e-01 3 -1.62333882e-01 6.03118731e-01 2.61244156e-01 4 6.79118709e-01 4.85236690e-02 2.77583332e-01 5 4.27712326e-02 1.74400892e-01 1.98182995e-01 6 -3.81726205e-01 3.29404715e-01 4.28725571e-01 7 -1.88921017e-01 2.01444713e-01 -1.14956918e-01 8 -3.16747982e-01 3.34939481e-01 -4.33499474e-01 9 3.45562665e-01 1.21208921e-02 2.99183429e-01 10 -1.22771729e-01 -3.24299748e-01 3.72210064e-01 11 -4.44127448e-01 1.58591292e-01 2.05528050e-01 12 1.10163971e+00 -5.18035482e-01 4.20270071e-01 13 2.47204369e-01 -4.57567174e-01 6.39422155e-01 14 -3.88341289e-01 -6.00513696e-01 6.34184405e-01 15 -6.00887467e-01 3.59812029e-01 -8.04771155e-01 16 5.19474388e-01 -4.42232396e-01 3.08212911e-01 17 1.82600921e-01 5.07525754e-01 1.62114272e-01 18 -1.80741972e-01 -1.65112756e-01 -5.65735460e-01 19 2.59031910e-01 1.30190296e-01 -4.72820291e-01 20 2.06821966e-01 -2.79679483e-01 -4.14619865e-01 21 -2.90321826e-01 2.65532728e-01 3.11250724e-01 22 -5.77987720e-01 3.13996651e-01 7.12477957e-01 23 -2.05680430e-01 2.51295845e-01 -2.27144569e-01 24 1.03760495e+00 6.83709578e-01 -6.02517521e-01 25 5.26220440e-01 2.44839826e-01 -5.02442889e-01 26 -3.77029318e-01 -6.93753415e-01 -3.75528555e-01 27 1.09664933e+00 7.98979393e-01 -8.75684215e-01 28 2.87541901e-01 -2.44604306e-01 -2.32035521e-01 29 -4.14855497e-01 4.60151238e-01 1.09717334e+00 30 -5.83166386e-01 -2.44731435e-01 -4.27091443e-01 31 -9.85240823e-01 -9.86649303e-01 -4.44359852e-01 32 -6.95618185e-01 -1.40379835e+00 -6.53147633e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = user05 (Configuration in file "config-F-user05.xyz") ----------------------------------------------------------------------------------------------------- Energy = -5.8774555345494655 Forces: 1 2.11603605e-01 1.71309079e-01 1.83965139e-01 2 -3.86386844e-01 7.20375307e-02 1.11498890e+00 3 -2.01316138e-01 8.53133679e-01 -2.43577561e-01 4 1.02240234e+00 -2.03972067e-01 -5.22843390e-01 5 -6.69739798e-02 2.95261906e-01 3.20167687e-01 6 -2.02697827e-01 -7.87807880e-02 2.45832068e-01 7 -2.37553504e-01 2.71403632e-01 -1.74864528e-01 8 -5.20035443e-01 5.63166703e-01 -3.12722854e-01 9 4.10022970e-01 -2.68828093e-01 4.65118810e-01 10 1.52414277e-01 -4.17532486e-01 5.28554246e-01 11 3.95166040e-01 -2.87908451e-01 -3.66113489e-01 12 3.06773542e-01 -2.63404097e-01 -8.48626403e-02 13 -3.91549993e-01 -2.08921196e-01 9.56074690e-01 14 -1.74541082e-01 -3.10607018e-01 3.72263214e-01 15 -3.64261571e-01 2.64885329e-01 -2.46753762e-01 16 -1.53506426e-01 -5.94185145e-01 -3.25705341e-01 17 2.57151891e-01 2.10580884e-01 -1.71151391e-01 18 1.45613043e-01 3.13614002e-01 -2.58130929e-01 19 3.85928150e-01 2.85233795e-01 -2.72021109e-01 20 2.81780961e-01 4.92476126e-01 -4.83487692e-01 21 -1.85678213e-01 2.89396509e-01 2.98130177e-01 22 -3.17281765e-01 1.60489703e-01 2.57662068e-02 23 -1.83159435e-01 6.41585066e-02 -1.30952251e-01 24 -2.45506491e-01 -2.76802261e-02 -3.75216870e-01 25 2.42053166e-01 -5.18700901e-01 3.58486962e-01 26 9.11391319e-03 -2.35706781e-01 7.51691340e-02 27 2.00133734e-01 -1.61452430e-01 -4.94584949e-01 28 1.89668270e-01 -9.35671559e-02 -1.32371081e-01 29 -1.82689072e-01 -2.72100445e-01 1.00452772e-01 30 -1.74209380e-01 -3.12296665e-01 8.94432470e-02 31 -2.44647449e-01 1.57018858e-01 -3.04748290e-01 32 2.21687140e-02 -2.08522298e-01 -2.34305128e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = user05 (Configuration in file "config-T-user05.xyz") ----------------------------------------------------------------------------------------------------- Energy = -5.8774555345494655 Forces: 1 2.11603605e-01 1.71309079e-01 1.83965139e-01 2 -3.86386844e-01 7.20375307e-02 1.11498890e+00 3 -2.01316138e-01 8.53133679e-01 -2.43577561e-01 4 1.02240234e+00 -2.03972067e-01 -5.22843390e-01 5 -6.69739798e-02 2.95261906e-01 3.20167687e-01 6 -2.02697827e-01 -7.87807880e-02 2.45832068e-01 7 -2.37553504e-01 2.71403632e-01 -1.74864528e-01 8 -5.20035443e-01 5.63166703e-01 -3.12722854e-01 9 4.10022970e-01 -2.68828093e-01 4.65118810e-01 10 1.52414277e-01 -4.17532486e-01 5.28554246e-01 11 3.95166040e-01 -2.87908451e-01 -3.66113489e-01 12 3.06773542e-01 -2.63404097e-01 -8.48626403e-02 13 -3.91549993e-01 -2.08921196e-01 9.56074690e-01 14 -1.74541082e-01 -3.10607018e-01 3.72263214e-01 15 -3.64261571e-01 2.64885329e-01 -2.46753762e-01 16 -1.53506426e-01 -5.94185145e-01 -3.25705341e-01 17 2.57151891e-01 2.10580884e-01 -1.71151391e-01 18 1.45613043e-01 3.13614002e-01 -2.58130929e-01 19 3.85928150e-01 2.85233795e-01 -2.72021109e-01 20 2.81780961e-01 4.92476126e-01 -4.83487692e-01 21 -1.85678213e-01 2.89396509e-01 2.98130177e-01 22 -3.17281765e-01 1.60489703e-01 2.57662068e-02 23 -1.83159435e-01 6.41585066e-02 -1.30952251e-01 24 -2.45506491e-01 -2.76802261e-02 -3.75216870e-01 25 2.42053166e-01 -5.18700901e-01 3.58486962e-01 26 9.11391319e-03 -2.35706781e-01 7.51691340e-02 27 2.00133734e-01 -1.61452430e-01 -4.94584949e-01 28 1.89668270e-01 -9.35671559e-02 -1.32371081e-01 29 -1.82689072e-01 -2.72100445e-01 1.00452772e-01 30 -1.74209380e-01 -3.12296665e-01 8.94432470e-02 31 -2.44647449e-01 1.57018858e-01 -3.04748290e-01 32 2.21687140e-02 -2.08522298e-01 -2.34305128e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = user06 (Configuration in file "config-F-user06.xyz") ----------------------------------------------------------------------------------------------------- Energy = -5.987226169292475 Forces: 1 8.23938081e-02 1.00380644e-01 1.14503415e-01 2 3.21495972e-01 8.10518325e-01 5.28515010e-01 3 1.13654341e-01 3.41750144e-01 8.82204346e-03 4 3.95753641e-01 9.61524417e-02 5.49731141e-02 5 3.83112096e-01 6.27163630e-01 9.09425333e-01 6 -4.78146244e-01 -5.60453726e-01 5.94355114e-01 7 -6.17048733e-01 7.63156615e-01 -6.95090056e-01 8 1.17571546e-01 -5.14901445e-01 -3.08020267e-01 9 6.19230670e-01 -1.24008866e-01 3.71961857e-01 10 -6.67924357e-02 -2.74039815e-01 2.52518463e-01 11 -1.20277040e-01 -3.78924401e-01 -3.94839596e-01 12 2.42985132e-01 -1.44434904e-01 -4.35376500e-02 13 -5.94745719e-01 -5.40943204e-01 3.12808763e-01 14 -1.29632681e-01 -1.21571465e-01 2.01845285e-01 15 -2.59752441e-01 2.50791246e-01 1.96360632e-01 16 1.26913254e-01 -2.24734498e-01 1.26374795e-01 17 5.49567930e-01 2.27767512e-01 1.84213689e-01 18 5.12791498e-01 4.90452580e-01 -1.37681703e-01 19 -2.84505644e-01 3.42333383e-01 -4.45739082e-01 20 2.37695675e-01 3.95334207e-02 -2.99239071e-01 21 -6.95875792e-02 7.58126052e-01 4.20027824e-01 22 -3.81630849e-01 -1.07711357e-01 1.21868983e-01 23 -1.82228090e-01 2.66588774e-01 -2.72179089e-01 24 3.03742588e-02 -4.35680393e-01 -8.31411963e-01 25 3.20327244e-01 3.75051806e-01 4.72544486e-01 26 -1.02481724e-01 -3.20704926e-01 2.48190532e-01 27 -1.29205805e-01 2.23487661e-01 -3.92562983e-01 28 5.29899347e-01 -6.45931394e-01 -5.37174593e-01 29 -5.77946424e-01 -5.92540298e-01 -1.75271072e-02 30 -1.83814594e-01 -3.62836953e-01 -3.55968524e-01 31 -1.12494281e-01 -7.74891982e-02 -1.74337747e-01 32 -2.93476129e-01 -2.86347392e-01 -2.13999906e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = user06 (Configuration in file "config-T-user06.xyz") ----------------------------------------------------------------------------------------------------- Energy = -5.987226169292475 Forces: 1 8.23938081e-02 1.00380644e-01 1.14503415e-01 2 3.21495972e-01 8.10518325e-01 5.28515010e-01 3 1.13654341e-01 3.41750144e-01 8.82204346e-03 4 3.95753641e-01 9.61524417e-02 5.49731141e-02 5 3.83112096e-01 6.27163630e-01 9.09425333e-01 6 -4.78146244e-01 -5.60453726e-01 5.94355114e-01 7 -6.17048733e-01 7.63156615e-01 -6.95090056e-01 8 1.17571546e-01 -5.14901445e-01 -3.08020267e-01 9 6.19230670e-01 -1.24008866e-01 3.71961857e-01 10 -6.67924357e-02 -2.74039815e-01 2.52518463e-01 11 -1.20277040e-01 -3.78924401e-01 -3.94839596e-01 12 2.42985132e-01 -1.44434904e-01 -4.35376500e-02 13 -5.94745719e-01 -5.40943204e-01 3.12808763e-01 14 -1.29632681e-01 -1.21571465e-01 2.01845285e-01 15 -2.59752441e-01 2.50791246e-01 1.96360632e-01 16 1.26913254e-01 -2.24734498e-01 1.26374795e-01 17 5.49567930e-01 2.27767512e-01 1.84213689e-01 18 5.12791498e-01 4.90452580e-01 -1.37681703e-01 19 -2.84505644e-01 3.42333383e-01 -4.45739082e-01 20 2.37695675e-01 3.95334207e-02 -2.99239071e-01 21 -6.95875792e-02 7.58126052e-01 4.20027824e-01 22 -3.81630849e-01 -1.07711357e-01 1.21868983e-01 23 -1.82228090e-01 2.66588774e-01 -2.72179089e-01 24 3.03742588e-02 -4.35680393e-01 -8.31411963e-01 25 3.20327244e-01 3.75051806e-01 4.72544486e-01 26 -1.02481724e-01 -3.20704926e-01 2.48190532e-01 27 -1.29205805e-01 2.23487661e-01 -3.92562983e-01 28 5.29899347e-01 -6.45931394e-01 -5.37174593e-01 29 -5.77946424e-01 -5.92540298e-01 -1.75271072e-02 30 -1.83814594e-01 -3.62836953e-01 -3.55968524e-01 31 -1.12494281e-01 -7.74891982e-02 -1.74337747e-01 32 -2.93476129e-01 -2.86347392e-01 -2.13999906e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = user07 (Configuration in file "config-F-user07.xyz") ----------------------------------------------------------------------------------------------------- Energy = -6.9601219109064125 Forces: 1 2.70451181e-01 1.96642947e-01 2.46372830e-01 2 9.15498261e-01 -7.02826015e-01 4.83296023e-01 3 -1.48081820e-01 3.79409340e-01 -2.96080321e-01 4 4.61106811e-01 -6.64239495e-02 2.10366567e-01 5 -5.25630004e-01 1.12316657e+00 4.53027433e-01 6 -5.66532984e-01 -2.17900040e-01 6.55638613e-01 7 -3.32713672e-01 5.56017524e-01 -3.38383929e-01 8 1.59828539e-01 -1.65125842e-01 -6.43820862e-01 9 4.66335965e-01 5.45703154e-01 5.32377166e-01 10 -2.10979737e-01 -6.73416159e-01 2.39671542e-01 11 -6.70448911e-01 8.20957800e-02 8.80555336e-01 12 4.89455278e-01 -6.83494706e-01 1.35800647e-01 13 -1.03557344e-01 -1.22255342e-01 4.34355153e-01 14 -2.36852394e-01 -5.06803154e-01 5.99784927e-01 15 -5.13207899e-01 4.04900937e-01 -2.98602295e-01 16 2.57080081e-01 -4.31623819e-01 -4.38162831e-02 17 2.58457872e-01 4.34278672e-01 -2.59142844e-01 18 -2.96079266e-01 5.55953716e-01 -8.80684133e-02 19 3.82053205e-01 1.97276058e-01 -4.95722409e-01 20 4.31207085e-01 1.53830429e-01 -3.43951210e-01 21 8.87035293e-02 3.86803979e-01 6.86271367e-01 22 -3.36218966e-01 -1.98029537e-01 2.32291792e-01 23 -6.20697462e-01 5.29632605e-01 -4.08086163e-01 24 1.10104411e-01 -4.04364898e-01 -3.10955376e-01 25 1.02108445e+00 2.08796128e-01 -6.00641748e-01 26 -3.18293810e-01 -7.60613651e-01 -1.27137311e-01 27 -1.17646855e-01 -2.60690452e-01 -5.37232087e-01 28 2.59009820e-01 -2.34232905e-01 -4.48066111e-01 29 -1.04052676e-01 5.28558454e-01 3.35168961e-01 30 -3.17396410e-01 -2.30494114e-01 -5.51833468e-02 31 -1.86152717e-01 -1.76834581e-02 -1.94756902e-01 32 3.41664422e-02 -6.07088254e-01 -6.35330749e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = user07 (Configuration in file "config-T-user07.xyz") ----------------------------------------------------------------------------------------------------- Energy = -6.9601219109064125 Forces: 1 2.70451181e-01 1.96642947e-01 2.46372830e-01 2 9.15498261e-01 -7.02826015e-01 4.83296023e-01 3 -1.48081820e-01 3.79409340e-01 -2.96080321e-01 4 4.61106811e-01 -6.64239495e-02 2.10366567e-01 5 -5.25630004e-01 1.12316657e+00 4.53027433e-01 6 -5.66532984e-01 -2.17900040e-01 6.55638613e-01 7 -3.32713672e-01 5.56017524e-01 -3.38383929e-01 8 1.59828539e-01 -1.65125842e-01 -6.43820862e-01 9 4.66335965e-01 5.45703154e-01 5.32377166e-01 10 -2.10979737e-01 -6.73416159e-01 2.39671542e-01 11 -6.70448911e-01 8.20957800e-02 8.80555336e-01 12 4.89455278e-01 -6.83494706e-01 1.35800647e-01 13 -1.03557344e-01 -1.22255342e-01 4.34355153e-01 14 -2.36852394e-01 -5.06803154e-01 5.99784927e-01 15 -5.13207899e-01 4.04900937e-01 -2.98602295e-01 16 2.57080081e-01 -4.31623819e-01 -4.38162831e-02 17 2.58457872e-01 4.34278672e-01 -2.59142844e-01 18 -2.96079266e-01 5.55953716e-01 -8.80684133e-02 19 3.82053205e-01 1.97276058e-01 -4.95722409e-01 20 4.31207085e-01 1.53830429e-01 -3.43951210e-01 21 8.87035293e-02 3.86803979e-01 6.86271367e-01 22 -3.36218966e-01 -1.98029537e-01 2.32291792e-01 23 -6.20697462e-01 5.29632605e-01 -4.08086163e-01 24 1.10104411e-01 -4.04364898e-01 -3.10955376e-01 25 1.02108445e+00 2.08796128e-01 -6.00641748e-01 26 -3.18293810e-01 -7.60613651e-01 -1.27137311e-01 27 -1.17646855e-01 -2.60690452e-01 -5.37232087e-01 28 2.59009820e-01 -2.34232905e-01 -4.48066111e-01 29 -1.04052676e-01 5.28558454e-01 3.35168961e-01 30 -3.17396410e-01 -2.30494114e-01 -5.51833468e-02 31 -1.86152717e-01 -1.76834581e-02 -1.94756902e-01 32 3.41664422e-02 -6.07088254e-01 -6.35330749e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = user08 (Configuration in file "config-F-user08.xyz") ----------------------------------------------------------------------------------------------------- Energy = -5.508146693694877 Forces: 1 8.52443442e-01 4.34263086e-01 7.10259818e-01 2 -3.20988926e-01 -3.24794065e-01 7.35880913e-01 3 -5.63832027e-01 5.10879261e-01 -8.27000106e-01 4 3.43889871e-01 3.54927797e-01 -7.86615320e-01 5 5.73349133e-02 3.23042908e-01 1.67478269e-01 6 -2.69549180e-01 -9.79838400e-02 2.08734549e-01 7 -1.18610002e-01 1.71809606e-01 3.50718950e-02 8 -2.08456464e-01 1.62221926e-02 2.99456004e-02 9 4.12194947e-01 -4.56421398e-01 7.46524541e-01 10 1.38590776e-01 -4.25569843e-01 4.73296476e-01 11 -2.63213043e-02 2.94971798e-01 -2.20563012e-01 12 3.33996560e-01 -2.57636331e-01 -5.22252071e-02 13 -1.48171112e-01 1.84690483e-01 2.92704061e-01 14 -1.87007921e-01 -1.95884673e-01 1.48954324e-01 15 -3.50171285e-01 -1.84393385e-01 2.42010829e-01 16 -1.42904311e-01 -5.68593781e-01 3.45020880e-01 17 2.10023604e-01 2.11736955e-01 1.47478346e-01 18 1.97862145e-01 -1.07018845e-01 1.19977495e-01 19 6.29868237e-01 5.90387612e-01 -4.51481805e-01 20 1.70682399e-01 -3.09637901e-02 -3.76285471e-01 21 -3.56011965e-01 3.21864640e-01 6.51869455e-01 22 -2.62508569e-01 2.60356150e-01 -2.17880377e-01 23 -4.08366688e-01 9.94331801e-02 -3.21331655e-01 24 -2.57346012e-01 -3.47693668e-01 -5.15808992e-01 25 3.61900461e-01 -9.79792918e-02 1.69499524e-01 26 1.41148798e-01 -3.82863024e-01 -2.27545991e-01 27 -4.54587093e-02 1.20027210e-01 -2.67619383e-01 28 2.11929511e-01 -2.30128268e-01 -8.41075288e-02 29 1.44679699e-01 2.69681655e-01 -4.20432897e-01 30 -2.57267873e-01 -2.73652997e-01 5.56968775e-03 31 -1.56874907e-01 9.14556207e-02 -2.31348994e-01 32 -1.26698110e-01 -2.74172954e-01 -2.30029923e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = user08 (Configuration in file "config-T-user08.xyz") ----------------------------------------------------------------------------------------------------- Energy = -5.508146693694877 Forces: 1 8.52443442e-01 4.34263086e-01 7.10259818e-01 2 -3.20988926e-01 -3.24794065e-01 7.35880913e-01 3 -5.63832027e-01 5.10879261e-01 -8.27000106e-01 4 3.43889871e-01 3.54927797e-01 -7.86615320e-01 5 5.73349133e-02 3.23042908e-01 1.67478269e-01 6 -2.69549180e-01 -9.79838400e-02 2.08734549e-01 7 -1.18610002e-01 1.71809606e-01 3.50718950e-02 8 -2.08456464e-01 1.62221926e-02 2.99456004e-02 9 4.12194947e-01 -4.56421398e-01 7.46524541e-01 10 1.38590776e-01 -4.25569843e-01 4.73296476e-01 11 -2.63213043e-02 2.94971798e-01 -2.20563012e-01 12 3.33996560e-01 -2.57636331e-01 -5.22252071e-02 13 -1.48171112e-01 1.84690483e-01 2.92704061e-01 14 -1.87007921e-01 -1.95884673e-01 1.48954324e-01 15 -3.50171285e-01 -1.84393385e-01 2.42010829e-01 16 -1.42904311e-01 -5.68593781e-01 3.45020880e-01 17 2.10023604e-01 2.11736955e-01 1.47478346e-01 18 1.97862145e-01 -1.07018845e-01 1.19977495e-01 19 6.29868237e-01 5.90387612e-01 -4.51481805e-01 20 1.70682399e-01 -3.09637901e-02 -3.76285471e-01 21 -3.56011965e-01 3.21864640e-01 6.51869455e-01 22 -2.62508569e-01 2.60356150e-01 -2.17880377e-01 23 -4.08366688e-01 9.94331801e-02 -3.21331655e-01 24 -2.57346012e-01 -3.47693668e-01 -5.15808992e-01 25 3.61900461e-01 -9.79792918e-02 1.69499524e-01 26 1.41148798e-01 -3.82863024e-01 -2.27545991e-01 27 -4.54587093e-02 1.20027210e-01 -2.67619383e-01 28 2.11929511e-01 -2.30128268e-01 -8.41075288e-02 29 1.44679699e-01 2.69681655e-01 -4.20432897e-01 30 -2.57267873e-01 -2.73652997e-01 5.56968775e-03 31 -1.56874907e-01 9.14556207e-02 -2.31348994e-01 32 -1.26698110e-01 -2.74172954e-01 -2.30029923e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = user09 (Configuration in file "config-F-user09.xyz") ----------------------------------------------------------------------------------------------------- Energy = -5.318922812452562 Forces: 1 9.21702293e-02 9.13050564e-02 1.00357951e-01 2 4.35628816e-01 2.09725086e-01 4.65459393e-01 3 -3.00614181e-02 2.50889477e-01 1.63184819e-01 4 5.00610057e-01 4.13874129e-01 -1.83388379e-01 5 -3.38963210e-02 6.24854518e-01 5.35120102e-01 6 -3.32828298e-01 2.08114749e-01 4.36661485e-01 7 -4.51495632e-01 2.33561352e-01 2.06058170e-01 8 -1.53530895e-01 -2.62726094e-01 -4.58471221e-01 9 2.73803661e-01 -9.31139515e-02 4.83022866e-01 10 8.28569549e-02 -2.45615188e-01 2.29946561e-01 11 -3.31107326e-01 -3.29597338e-01 1.05682818e-01 12 2.98277757e-01 -3.94504685e-01 9.80271841e-03 13 -1.23799433e-01 -1.95380517e-01 2.82176669e-01 14 -1.18217202e-01 -2.07254131e-01 1.53341080e-01 15 -2.47250700e-01 -1.96600105e-01 -3.37447656e-01 16 -9.88913740e-02 -1.93704139e-01 5.47731423e-02 17 2.81833949e-01 1.50084283e-01 -1.35790303e-01 18 5.81320824e-02 4.09590890e-01 -2.12862448e-01 19 1.06063120e-02 1.56276172e-01 -1.28796480e-01 20 2.60993699e-01 2.91215529e-01 -3.37472450e-01 21 1.98444304e-01 3.68242642e-01 -2.11853769e-01 22 -2.97356492e-01 -2.87388687e-01 -4.99374011e-03 23 -1.57624391e-01 2.03976845e-01 -2.59077266e-01 24 -5.82287924e-02 1.33117536e-01 -3.01177657e-01 25 4.69294718e-01 1.16901689e-01 3.40410433e-01 26 -7.07230414e-02 -5.50356952e-01 5.93189820e-02 27 1.74959272e-01 2.39035860e-01 -4.68230885e-01 28 3.16670420e-01 -3.42418523e-01 -4.36749716e-01 29 -3.20952501e-01 -1.73998924e-01 1.71602672e-01 30 -1.90287063e-01 -2.52631959e-01 1.90385561e-01 31 -2.71047814e-01 1.80309423e-01 -2.84160083e-01 32 -1.66983538e-01 -5.55784044e-01 -2.26833369e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = user09 (Configuration in file "config-T-user09.xyz") ----------------------------------------------------------------------------------------------------- Energy = -5.318922812452562 Forces: 1 9.21702293e-02 9.13050564e-02 1.00357951e-01 2 4.35628816e-01 2.09725086e-01 4.65459393e-01 3 -3.00614181e-02 2.50889477e-01 1.63184819e-01 4 5.00610057e-01 4.13874129e-01 -1.83388379e-01 5 -3.38963210e-02 6.24854518e-01 5.35120102e-01 6 -3.32828298e-01 2.08114749e-01 4.36661485e-01 7 -4.51495632e-01 2.33561352e-01 2.06058170e-01 8 -1.53530895e-01 -2.62726094e-01 -4.58471221e-01 9 2.73803661e-01 -9.31139515e-02 4.83022866e-01 10 8.28569549e-02 -2.45615188e-01 2.29946561e-01 11 -3.31107326e-01 -3.29597338e-01 1.05682818e-01 12 2.98277757e-01 -3.94504685e-01 9.80271841e-03 13 -1.23799433e-01 -1.95380517e-01 2.82176669e-01 14 -1.18217202e-01 -2.07254131e-01 1.53341080e-01 15 -2.47250700e-01 -1.96600105e-01 -3.37447656e-01 16 -9.88913740e-02 -1.93704139e-01 5.47731423e-02 17 2.81833949e-01 1.50084283e-01 -1.35790303e-01 18 5.81320824e-02 4.09590890e-01 -2.12862448e-01 19 1.06063120e-02 1.56276172e-01 -1.28796480e-01 20 2.60993699e-01 2.91215529e-01 -3.37472450e-01 21 1.98444304e-01 3.68242642e-01 -2.11853769e-01 22 -2.97356492e-01 -2.87388687e-01 -4.99374011e-03 23 -1.57624391e-01 2.03976845e-01 -2.59077266e-01 24 -5.82287924e-02 1.33117536e-01 -3.01177657e-01 25 4.69294718e-01 1.16901689e-01 3.40410433e-01 26 -7.07230414e-02 -5.50356952e-01 5.93189820e-02 27 1.74959272e-01 2.39035860e-01 -4.68230885e-01 28 3.16670420e-01 -3.42418523e-01 -4.36749716e-01 29 -3.20952501e-01 -1.73998924e-01 1.71602672e-01 30 -1.90287063e-01 -2.52631959e-01 1.90385561e-01 31 -2.71047814e-01 1.80309423e-01 -2.84160083e-01 32 -1.66983538e-01 -5.55784044e-01 -2.26833369e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = user10 (Configuration in file "config-F-user10.xyz") ----------------------------------------------------------------------------------------------------- Energy = -6.7148508336919 Forces: 1 7.69065924e-02 9.90827345e-02 1.18737448e-01 2 7.73526712e-01 -2.90948939e-01 6.40819857e-01 3 5.27085021e-01 4.99053653e-01 -3.80137395e-01 4 2.53919522e-01 -2.67990729e-03 -9.94070961e-02 5 -3.50707818e-01 1.35788326e+00 1.21610847e+00 6 -2.54893064e-01 -1.31901983e-03 2.13071994e-01 7 -4.33130537e-01 2.75940328e-01 2.32892615e-01 8 -7.01201374e-01 -8.25324735e-01 -1.02093304e+00 9 2.32908000e-01 -9.04456968e-02 2.49458255e-01 10 -3.24130910e-01 -2.91292641e-01 9.39347272e-01 11 2.09297259e-01 2.68789471e-01 -1.42859830e-01 12 7.39272255e-01 -1.99296935e-01 -6.16621715e-01 13 -2.27991605e-01 -2.06931758e-01 4.16463019e-01 14 -4.33395811e-01 -1.61296234e-01 3.39876610e-01 15 -3.17404469e-01 2.86578474e-01 3.84930702e-01 16 5.07477240e-03 -4.42683471e-01 -1.79763666e-01 17 1.96716293e-01 2.15621186e-01 -2.65266831e-03 18 2.15185980e-01 -3.13833133e-01 7.00091349e-01 19 1.09831049e-01 8.25332371e-01 -4.70135379e-01 20 3.85364138e-01 -5.29306315e-02 -2.45662660e-01 21 5.17377519e-01 5.36944709e-01 2.11850731e-01 22 -3.99637642e-01 -4.16364302e-01 1.34530121e-01 23 -4.45757011e-01 4.72101004e-01 -7.19737645e-01 24 -4.25622633e-01 -2.52684354e-01 -6.25977498e-01 25 3.08279124e-01 3.25047233e-01 3.40036855e-01 26 4.04990488e-01 -6.16504818e-01 3.22514314e-01 27 8.58626367e-02 1.14704661e-01 -5.59637131e-01 28 1.91692155e-01 -4.63390809e-01 -3.46774399e-01 29 2.52589714e-02 3.74478122e-01 -6.03855291e-03 30 -3.70786625e-01 -6.98012637e-01 -1.99960453e-02 31 -3.10802428e-01 1.99169426e-02 -5.16210720e-01 32 -2.63086560e-01 -3.45534126e-01 -5.08184176e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = user10 (Configuration in file "config-T-user10.xyz") ----------------------------------------------------------------------------------------------------- Energy = -6.7148508336919 Forces: 1 7.69065924e-02 9.90827345e-02 1.18737448e-01 2 7.73526712e-01 -2.90948939e-01 6.40819857e-01 3 5.27085021e-01 4.99053653e-01 -3.80137395e-01 4 2.53919522e-01 -2.67990729e-03 -9.94070961e-02 5 -3.50707818e-01 1.35788326e+00 1.21610847e+00 6 -2.54893064e-01 -1.31901983e-03 2.13071994e-01 7 -4.33130537e-01 2.75940328e-01 2.32892615e-01 8 -7.01201374e-01 -8.25324735e-01 -1.02093304e+00 9 2.32908000e-01 -9.04456968e-02 2.49458255e-01 10 -3.24130910e-01 -2.91292641e-01 9.39347272e-01 11 2.09297259e-01 2.68789471e-01 -1.42859830e-01 12 7.39272255e-01 -1.99296935e-01 -6.16621715e-01 13 -2.27991605e-01 -2.06931758e-01 4.16463019e-01 14 -4.33395811e-01 -1.61296234e-01 3.39876610e-01 15 -3.17404469e-01 2.86578474e-01 3.84930702e-01 16 5.07477240e-03 -4.42683471e-01 -1.79763666e-01 17 1.96716293e-01 2.15621186e-01 -2.65266831e-03 18 2.15185980e-01 -3.13833133e-01 7.00091349e-01 19 1.09831049e-01 8.25332371e-01 -4.70135379e-01 20 3.85364138e-01 -5.29306315e-02 -2.45662660e-01 21 5.17377519e-01 5.36944709e-01 2.11850731e-01 22 -3.99637642e-01 -4.16364302e-01 1.34530121e-01 23 -4.45757011e-01 4.72101004e-01 -7.19737645e-01 24 -4.25622633e-01 -2.52684354e-01 -6.25977498e-01 25 3.08279124e-01 3.25047233e-01 3.40036855e-01 26 4.04990488e-01 -6.16504818e-01 3.22514314e-01 27 8.58626367e-02 1.14704661e-01 -5.59637131e-01 28 1.91692155e-01 -4.63390809e-01 -3.46774399e-01 29 2.52589714e-02 3.74478122e-01 -6.03855291e-03 30 -3.70786625e-01 -6.98012637e-01 -1.99960453e-02 31 -3.10802428e-01 1.99169426e-02 -5.16210720e-01 32 -2.63086560e-01 -3.45534126e-01 -5.08184176e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = user11 (Configuration in file "config-F-user11.xyz") ----------------------------------------------------------------------------------------------------- Energy = -6.691417796447885 Forces: 1 1.85637125e-01 3.37863378e-01 2.96646661e-01 2 -6.52516690e-03 8.79898833e-02 2.31414824e-01 3 -4.62049902e-02 2.86474364e-01 1.72446968e-01 4 2.77529052e-01 -1.78457356e-01 -1.23806691e-01 5 1.38449978e-01 1.84773606e-01 2.50881185e-01 6 -3.60327930e-01 -5.46590060e-01 5.82545622e-01 7 -2.41193563e-01 8.18975689e-01 -3.77592029e-01 8 3.85393383e-01 4.42712207e-02 4.08508202e-01 9 2.91894000e-01 2.23389959e-01 4.02038741e-01 10 -9.32351681e-02 -3.34188343e-01 2.86212514e-01 11 6.74073352e-01 5.20100592e-01 1.09518597e-01 12 2.97434014e-01 -3.73146569e-01 -2.19321949e-01 13 -2.61459390e-01 9.68712350e-02 4.17016622e-01 14 -2.09414871e-01 -1.90049781e-01 2.27251586e-01 15 -8.98735259e-01 1.94794821e-01 7.14288845e-01 16 -2.59943065e-01 -9.63439177e-01 1.05809290e-01 17 5.71182493e-01 3.57247458e-01 2.50760016e-01 18 1.57152703e-01 -1.00319538e-01 5.80521143e-01 19 6.15169023e-01 3.69098169e-01 -1.14747931e+00 20 4.03423770e-01 -1.87288473e-01 -4.01230269e-01 21 -9.01039508e-01 7.06570801e-01 5.56262329e-01 22 -6.11170898e-01 6.12608698e-02 -2.91165473e-01 23 -2.09716663e-01 1.67359390e-01 -1.34868064e-01 24 -3.05300038e-01 -9.55908221e-02 -4.82991843e-01 25 3.57994286e-01 5.41119732e-01 3.92102659e-01 26 -2.01762155e-01 -5.14478728e-01 -4.95342762e-03 27 4.27312856e-02 -5.16156696e-01 -6.07985183e-01 28 3.39224945e-01 -4.25486237e-01 -7.57411828e-01 29 3.92791505e-01 1.43403984e-01 -6.92078548e-01 30 -2.77455753e-01 -8.44901573e-01 1.72531002e-02 31 -3.45251860e-01 3.01376364e-01 -4.76899336e-01 32 9.86553629e-02 -1.72848165e-01 -2.83694956e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = user11 (Configuration in file "config-T-user11.xyz") ----------------------------------------------------------------------------------------------------- Energy = -6.691417796447885 Forces: 1 1.85637125e-01 3.37863378e-01 2.96646661e-01 2 -6.52516690e-03 8.79898833e-02 2.31414824e-01 3 -4.62049902e-02 2.86474364e-01 1.72446968e-01 4 2.77529052e-01 -1.78457356e-01 -1.23806691e-01 5 1.38449978e-01 1.84773606e-01 2.50881185e-01 6 -3.60327930e-01 -5.46590060e-01 5.82545622e-01 7 -2.41193563e-01 8.18975689e-01 -3.77592029e-01 8 3.85393383e-01 4.42712207e-02 4.08508202e-01 9 2.91894000e-01 2.23389959e-01 4.02038741e-01 10 -9.32351681e-02 -3.34188343e-01 2.86212514e-01 11 6.74073352e-01 5.20100592e-01 1.09518597e-01 12 2.97434014e-01 -3.73146569e-01 -2.19321949e-01 13 -2.61459390e-01 9.68712350e-02 4.17016622e-01 14 -2.09414871e-01 -1.90049781e-01 2.27251586e-01 15 -8.98735259e-01 1.94794821e-01 7.14288845e-01 16 -2.59943065e-01 -9.63439177e-01 1.05809290e-01 17 5.71182493e-01 3.57247458e-01 2.50760016e-01 18 1.57152703e-01 -1.00319538e-01 5.80521143e-01 19 6.15169023e-01 3.69098169e-01 -1.14747931e+00 20 4.03423770e-01 -1.87288473e-01 -4.01230269e-01 21 -9.01039508e-01 7.06570801e-01 5.56262329e-01 22 -6.11170898e-01 6.12608698e-02 -2.91165473e-01 23 -2.09716663e-01 1.67359390e-01 -1.34868064e-01 24 -3.05300038e-01 -9.55908221e-02 -4.82991843e-01 25 3.57994286e-01 5.41119732e-01 3.92102659e-01 26 -2.01762155e-01 -5.14478728e-01 -4.95342762e-03 27 4.27312856e-02 -5.16156696e-01 -6.07985183e-01 28 3.39224945e-01 -4.25486237e-01 -7.57411828e-01 29 3.92791505e-01 1.43403984e-01 -6.92078548e-01 30 -2.77455753e-01 -8.44901573e-01 1.72531002e-02 31 -3.45251860e-01 3.01376364e-01 -4.76899336e-01 32 9.86553629e-02 -1.72848165e-01 -2.83694956e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = user12 (Configuration in file "config-F-user12.xyz") ----------------------------------------------------------------------------------------------------- Energy = -5.548929725107506 Forces: 1 2.40906778e-01 2.12824372e-01 1.41303856e-01 2 -1.09148073e-01 -9.72971670e-02 2.62248836e-01 3 1.44048568e-01 2.37160572e-01 -2.20405628e-01 4 4.95803933e-01 2.23244766e-01 3.10765792e-01 5 -2.84563130e-01 1.36030607e-01 3.72186112e-01 6 -2.35773367e-01 1.23264823e-01 1.21032619e-01 7 -1.72707363e-01 1.49944319e-01 8.24785023e-02 8 -1.08885110e-01 1.49706112e-01 1.51344485e-01 9 2.43130708e-01 1.07412187e-01 2.66501898e-01 10 -1.29069153e-01 -2.26387647e-01 2.05585795e-01 11 -3.65546648e-02 -3.31847716e-01 4.02516689e-01 12 1.88231939e-01 -2.69945492e-01 -1.35829051e-01 13 1.03514274e-01 -8.16035072e-02 2.76315922e-01 14 -2.04235710e-01 -2.19268249e-01 3.24576013e-01 15 -6.44882668e-01 4.16070799e-01 2.05374647e-01 16 4.20451738e-01 -5.49584128e-01 2.75231107e-01 17 2.10519674e-01 1.69479444e-01 -5.08807148e-02 18 -3.84479884e-01 5.14915288e-01 -2.23386986e-01 19 2.39333827e-01 2.73298464e-01 -3.19579158e-01 20 3.81403619e-01 2.77188139e-01 -4.32067428e-01 21 -1.17855817e-01 3.55207531e-01 2.14620773e-01 22 -3.14582454e-01 4.52527067e-01 3.84008319e-01 23 -1.19731302e-01 1.25107548e-01 -1.38042310e-01 24 -1.47344943e-02 -1.89940838e-01 -4.61291625e-01 25 7.36008557e-01 -3.10291704e-01 2.61726025e-01 26 1.22628121e-01 -6.68351371e-01 6.09799849e-01 27 -1.16204466e-01 2.69705468e-01 -9.21616889e-01 28 2.82806199e-01 -3.32399113e-01 -1.72139593e-01 29 1.44827348e-01 1.55767761e-01 -2.97897746e-01 30 -3.79576235e-01 -4.14196896e-01 -3.13683500e-01 31 -2.59579634e-01 -4.03168681e-01 -6.22651790e-01 32 -3.21051756e-01 -2.54572758e-01 -5.58144822e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = user12 (Configuration in file "config-T-user12.xyz") ----------------------------------------------------------------------------------------------------- Energy = -5.548929725107506 Forces: 1 2.40906778e-01 2.12824372e-01 1.41303856e-01 2 -1.09148073e-01 -9.72971670e-02 2.62248836e-01 3 1.44048568e-01 2.37160572e-01 -2.20405628e-01 4 4.95803933e-01 2.23244766e-01 3.10765792e-01 5 -2.84563130e-01 1.36030607e-01 3.72186112e-01 6 -2.35773367e-01 1.23264823e-01 1.21032619e-01 7 -1.72707363e-01 1.49944319e-01 8.24785023e-02 8 -1.08885110e-01 1.49706112e-01 1.51344485e-01 9 2.43130708e-01 1.07412187e-01 2.66501898e-01 10 -1.29069153e-01 -2.26387647e-01 2.05585795e-01 11 -3.65546648e-02 -3.31847716e-01 4.02516689e-01 12 1.88231939e-01 -2.69945492e-01 -1.35829051e-01 13 1.03514274e-01 -8.16035072e-02 2.76315922e-01 14 -2.04235710e-01 -2.19268249e-01 3.24576013e-01 15 -6.44882668e-01 4.16070799e-01 2.05374647e-01 16 4.20451738e-01 -5.49584128e-01 2.75231107e-01 17 2.10519674e-01 1.69479444e-01 -5.08807148e-02 18 -3.84479884e-01 5.14915288e-01 -2.23386986e-01 19 2.39333827e-01 2.73298464e-01 -3.19579158e-01 20 3.81403619e-01 2.77188139e-01 -4.32067428e-01 21 -1.17855817e-01 3.55207531e-01 2.14620773e-01 22 -3.14582454e-01 4.52527067e-01 3.84008319e-01 23 -1.19731302e-01 1.25107548e-01 -1.38042310e-01 24 -1.47344943e-02 -1.89940838e-01 -4.61291625e-01 25 7.36008557e-01 -3.10291704e-01 2.61726025e-01 26 1.22628121e-01 -6.68351371e-01 6.09799849e-01 27 -1.16204466e-01 2.69705468e-01 -9.21616889e-01 28 2.82806199e-01 -3.32399113e-01 -1.72139593e-01 29 1.44827348e-01 1.55767761e-01 -2.97897746e-01 30 -3.79576235e-01 -4.14196896e-01 -3.13683500e-01 31 -2.59579634e-01 -4.03168681e-01 -6.22651790e-01 32 -3.21051756e-01 -2.54572758e-01 -5.58144822e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = user13 (Configuration in file "config-F-user13.xyz") ----------------------------------------------------------------------------------------------------- Energy = -5.863024316383556 Forces: 1 1.15964824e-01 8.21800744e-02 9.23097059e-02 2 3.99644791e-01 5.72989133e-02 8.57033820e-01 3 2.41384051e-01 6.78311522e-01 3.44343008e-01 4 8.65465686e-01 3.73227899e-01 4.01476442e-01 5 2.15130197e-01 4.81201453e-01 3.75186680e-01 6 -4.35840212e-01 -5.24456961e-01 3.60113140e-01 7 -3.55753287e-01 4.52004723e-01 -3.51253673e-01 8 -5.37440355e-01 -4.41532871e-01 -1.07121269e-01 9 3.35911739e-01 4.29103738e-01 7.53547208e-01 10 -6.14172187e-02 -1.96903591e-01 1.91713481e-01 11 -5.14750495e-01 -5.10513571e-01 -7.15885151e-03 12 3.69203968e-01 -6.58625175e-01 -3.31181461e-01 13 9.66115661e-02 -1.21349657e-01 2.73267620e-01 14 -1.52494636e-01 -2.26910737e-01 2.64919810e-01 15 -3.29100766e-01 3.50285094e-01 5.41569878e-02 16 2.80801697e-01 -3.34023017e-01 4.91767582e-02 17 3.20904630e-01 3.63464611e-01 -7.89115656e-02 18 1.15726292e-01 -3.32112482e-01 -5.65703780e-01 19 2.29709756e-01 4.84938130e-01 -2.62226662e-01 20 1.87384977e-01 1.06044063e-02 -2.34110605e-01 21 -8.20772365e-01 6.74079199e-01 -4.04946453e-01 22 -3.66231100e-01 2.87585105e-01 2.69176209e-01 23 -1.49789836e-01 1.88262236e-01 -7.10799870e-02 24 -1.72025723e-01 -1.81469260e-01 -3.54235982e-01 25 3.47112722e-01 -1.41325100e-01 -2.67964143e-01 26 -1.59930002e-01 -3.06992809e-01 -8.28563600e-02 27 3.28730445e-01 3.04457224e-01 -2.12178001e-01 28 1.80578329e-01 -1.27407159e-01 -1.83621939e-01 29 2.19904395e-01 -6.45210242e-02 2.10632972e-01 30 -2.70601012e-01 -3.25920472e-01 -2.68302552e-01 31 -2.77847361e-01 -1.92933854e-01 -5.16922197e-01 32 -2.46175697e-01 -5.30006589e-01 -1.97278362e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = user13 (Configuration in file "config-T-user13.xyz") ----------------------------------------------------------------------------------------------------- Energy = -5.863024316383556 Forces: 1 1.15964824e-01 8.21800744e-02 9.23097059e-02 2 3.99644791e-01 5.72989133e-02 8.57033820e-01 3 2.41384051e-01 6.78311522e-01 3.44343008e-01 4 8.65465686e-01 3.73227899e-01 4.01476442e-01 5 2.15130197e-01 4.81201453e-01 3.75186680e-01 6 -4.35840212e-01 -5.24456961e-01 3.60113140e-01 7 -3.55753287e-01 4.52004723e-01 -3.51253673e-01 8 -5.37440355e-01 -4.41532871e-01 -1.07121269e-01 9 3.35911739e-01 4.29103738e-01 7.53547208e-01 10 -6.14172187e-02 -1.96903591e-01 1.91713481e-01 11 -5.14750495e-01 -5.10513571e-01 -7.15885151e-03 12 3.69203968e-01 -6.58625175e-01 -3.31181461e-01 13 9.66115661e-02 -1.21349657e-01 2.73267620e-01 14 -1.52494636e-01 -2.26910737e-01 2.64919810e-01 15 -3.29100766e-01 3.50285094e-01 5.41569878e-02 16 2.80801697e-01 -3.34023017e-01 4.91767582e-02 17 3.20904630e-01 3.63464611e-01 -7.89115656e-02 18 1.15726292e-01 -3.32112482e-01 -5.65703780e-01 19 2.29709756e-01 4.84938130e-01 -2.62226662e-01 20 1.87384977e-01 1.06044063e-02 -2.34110605e-01 21 -8.20772365e-01 6.74079199e-01 -4.04946453e-01 22 -3.66231100e-01 2.87585105e-01 2.69176209e-01 23 -1.49789836e-01 1.88262236e-01 -7.10799870e-02 24 -1.72025723e-01 -1.81469260e-01 -3.54235982e-01 25 3.47112722e-01 -1.41325100e-01 -2.67964143e-01 26 -1.59930002e-01 -3.06992809e-01 -8.28563600e-02 27 3.28730445e-01 3.04457224e-01 -2.12178001e-01 28 1.80578329e-01 -1.27407159e-01 -1.83621939e-01 29 2.19904395e-01 -6.45210242e-02 2.10632972e-01 30 -2.70601012e-01 -3.25920472e-01 -2.68302552e-01 31 -2.77847361e-01 -1.92933854e-01 -5.16922197e-01 32 -2.46175697e-01 -5.30006589e-01 -1.97278362e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = user14 (Configuration in file "config-F-user14.xyz") ----------------------------------------------------------------------------------------------------- Energy = -7.091535463787795 Forces: 1 1.39956592e-01 1.30773405e-01 1.50631455e-01 2 -2.41685580e-01 3.41494427e-01 7.16129429e-01 3 -2.17336889e-01 3.54456659e-01 2.92632250e-01 4 1.16990275e+00 1.09710099e+00 -4.32343103e-01 5 3.54679021e-01 1.08845992e+00 1.22409679e+00 6 -5.55228939e-01 -3.04746058e-01 4.87610619e-01 7 -6.01352672e-01 5.34150886e-01 -4.49635722e-01 8 2.84856893e-01 -9.23237694e-01 -7.81468836e-01 9 6.13491100e-01 -1.47407196e-01 7.06414183e-01 10 -1.24533895e-01 -2.10262262e-01 2.66185542e-01 11 -1.19914500e+00 -1.02330304e+00 -2.98160568e-01 12 3.16761825e-01 -5.19332453e-01 -1.12894275e-01 13 4.91789162e-01 5.08398038e-01 1.65428698e-01 14 -7.34718972e-01 -5.39983720e-01 3.23589203e-01 15 -2.70154959e-01 -7.76265496e-02 1.13714788e-01 16 4.56776308e-01 -4.29208267e-01 2.79890475e-01 17 7.63470896e-01 4.27125366e-01 7.35699998e-02 18 -1.09427362e-02 -2.13568420e-01 4.66547806e-01 19 -4.13834378e-01 7.51147275e-01 -6.75348598e-01 20 5.77256549e-01 -3.25055530e-01 -3.38184078e-01 21 3.77197804e-01 5.61345981e-01 4.37976962e-01 22 -4.13361389e-01 -1.69889915e-01 3.23582517e-01 23 -4.25084093e-01 4.67961824e-01 -7.04658586e-01 24 -1.64866135e-01 -2.76035489e-02 -5.98026854e-01 25 3.31138980e-01 1.05075348e-01 -9.65530625e-02 26 1.84360828e-01 -4.52390483e-01 1.75924613e-01 27 3.37330330e-01 -3.66298861e-01 -7.19451745e-01 28 1.01840113e-01 -2.08765365e-01 -2.55976976e-01 29 -2.78851246e-01 2.08839539e-01 2.38106067e-01 30 -6.69671996e-01 -1.89525385e-01 -3.35464088e-01 31 -1.64580053e-01 -2.01837022e-01 -2.92143742e-01 32 -1.54602192e-02 -2.46287888e-01 -3.51721164e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = user14 (Configuration in file "config-T-user14.xyz") ----------------------------------------------------------------------------------------------------- Energy = -7.091535463787795 Forces: 1 1.39956592e-01 1.30773405e-01 1.50631455e-01 2 -2.41685580e-01 3.41494427e-01 7.16129429e-01 3 -2.17336889e-01 3.54456659e-01 2.92632250e-01 4 1.16990275e+00 1.09710099e+00 -4.32343103e-01 5 3.54679021e-01 1.08845992e+00 1.22409679e+00 6 -5.55228939e-01 -3.04746058e-01 4.87610619e-01 7 -6.01352672e-01 5.34150886e-01 -4.49635722e-01 8 2.84856893e-01 -9.23237694e-01 -7.81468836e-01 9 6.13491100e-01 -1.47407196e-01 7.06414183e-01 10 -1.24533895e-01 -2.10262262e-01 2.66185542e-01 11 -1.19914500e+00 -1.02330304e+00 -2.98160568e-01 12 3.16761825e-01 -5.19332453e-01 -1.12894275e-01 13 4.91789162e-01 5.08398038e-01 1.65428698e-01 14 -7.34718972e-01 -5.39983720e-01 3.23589203e-01 15 -2.70154959e-01 -7.76265496e-02 1.13714788e-01 16 4.56776308e-01 -4.29208267e-01 2.79890475e-01 17 7.63470896e-01 4.27125366e-01 7.35699998e-02 18 -1.09427362e-02 -2.13568420e-01 4.66547806e-01 19 -4.13834378e-01 7.51147275e-01 -6.75348598e-01 20 5.77256549e-01 -3.25055530e-01 -3.38184078e-01 21 3.77197804e-01 5.61345981e-01 4.37976962e-01 22 -4.13361389e-01 -1.69889915e-01 3.23582517e-01 23 -4.25084093e-01 4.67961824e-01 -7.04658586e-01 24 -1.64866135e-01 -2.76035489e-02 -5.98026854e-01 25 3.31138980e-01 1.05075348e-01 -9.65530625e-02 26 1.84360828e-01 -4.52390483e-01 1.75924613e-01 27 3.37330330e-01 -3.66298861e-01 -7.19451745e-01 28 1.01840113e-01 -2.08765365e-01 -2.55976976e-01 29 -2.78851246e-01 2.08839539e-01 2.38106067e-01 30 -6.69671996e-01 -1.89525385e-01 -3.35464088e-01 31 -1.64580053e-01 -2.01837022e-01 -2.92143742e-01 32 -1.54602192e-02 -2.46287888e-01 -3.51721164e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = user15 (Configuration in file "config-F-user15.xyz") ----------------------------------------------------------------------------------------------------- Energy = -6.02216650920638 Forces: 1 1.67814461e-01 1.73018598e-01 1.16956519e-01 2 4.35846907e-01 -3.85190257e-01 1.92422633e-01 3 -1.05502558e-01 3.22294796e-01 2.33542790e-01 4 2.34803713e-01 -3.86475434e-02 1.35481161e-01 5 -1.28489096e-02 7.51557218e-01 3.99316747e-01 6 -5.09989263e-01 -6.69346274e-01 5.85250244e-01 7 -5.26482821e-01 6.94150176e-01 -1.86074356e-01 8 -2.60579485e-01 2.67441553e-01 3.48100450e-01 9 9.36836300e-02 -4.14886898e-03 1.41987324e-01 10 2.84628552e-01 -2.72683607e-01 2.25852042e-01 11 4.73243354e-01 -6.57166196e-01 5.33851584e-01 12 1.44901367e-01 -2.30732428e-01 1.35186516e-01 13 -7.67769922e-02 2.93064562e-01 4.27987034e-01 14 -1.92738039e-01 -1.33557201e-01 1.15102033e-01 15 -3.19813971e-01 -2.43132865e-01 2.65149545e-01 16 -1.33623062e-01 -3.74093400e-01 -3.46880723e-01 17 5.66533369e-01 3.73712962e-01 7.81857345e-02 18 6.27459898e-01 5.09415140e-01 -3.32909425e-01 19 -1.16932335e+00 1.09672032e+00 -2.29527716e-01 20 1.11651930e+00 -1.00747717e+00 -5.32261391e-01 21 1.68115092e-01 4.76984682e-01 -3.41648551e-01 22 -4.64162237e-01 1.75074873e-01 -2.21300441e-01 23 -2.40731336e-01 2.68814433e-01 -1.55773084e-01 24 1.89289589e-01 2.26721189e-01 -4.54643947e-01 25 3.08968584e-01 1.60775034e-01 -1.16102356e-02 26 -1.27234357e-01 -3.42954172e-01 2.81085325e-02 27 1.49900627e-01 -3.42107228e-02 -4.51461794e-01 28 1.78508217e-01 -1.38130689e-01 -2.34006526e-01 29 -4.63851574e-01 -6.48253067e-01 -5.18342154e-02 30 -2.78207474e-01 -1.60705705e-01 7.99192136e-02 31 -3.07439927e-01 -1.74546926e-01 -2.24908554e-01 32 4.90886966e-02 -2.74768445e-01 -2.67559145e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = user15 (Configuration in file "config-T-user15.xyz") ----------------------------------------------------------------------------------------------------- Energy = -6.02216650920638 Forces: 1 1.67814461e-01 1.73018598e-01 1.16956519e-01 2 4.35846907e-01 -3.85190257e-01 1.92422633e-01 3 -1.05502558e-01 3.22294796e-01 2.33542790e-01 4 2.34803713e-01 -3.86475434e-02 1.35481161e-01 5 -1.28489096e-02 7.51557218e-01 3.99316747e-01 6 -5.09989263e-01 -6.69346274e-01 5.85250244e-01 7 -5.26482821e-01 6.94150176e-01 -1.86074356e-01 8 -2.60579485e-01 2.67441553e-01 3.48100450e-01 9 9.36836300e-02 -4.14886898e-03 1.41987324e-01 10 2.84628552e-01 -2.72683607e-01 2.25852042e-01 11 4.73243354e-01 -6.57166196e-01 5.33851584e-01 12 1.44901367e-01 -2.30732428e-01 1.35186516e-01 13 -7.67769922e-02 2.93064562e-01 4.27987034e-01 14 -1.92738039e-01 -1.33557201e-01 1.15102033e-01 15 -3.19813971e-01 -2.43132865e-01 2.65149545e-01 16 -1.33623062e-01 -3.74093400e-01 -3.46880723e-01 17 5.66533369e-01 3.73712962e-01 7.81857345e-02 18 6.27459898e-01 5.09415140e-01 -3.32909425e-01 19 -1.16932335e+00 1.09672032e+00 -2.29527716e-01 20 1.11651930e+00 -1.00747717e+00 -5.32261391e-01 21 1.68115092e-01 4.76984682e-01 -3.41648551e-01 22 -4.64162237e-01 1.75074873e-01 -2.21300441e-01 23 -2.40731336e-01 2.68814433e-01 -1.55773084e-01 24 1.89289589e-01 2.26721189e-01 -4.54643947e-01 25 3.08968584e-01 1.60775034e-01 -1.16102356e-02 26 -1.27234357e-01 -3.42954172e-01 2.81085325e-02 27 1.49900627e-01 -3.42107228e-02 -4.51461794e-01 28 1.78508217e-01 -1.38130689e-01 -2.34006526e-01 29 -4.63851574e-01 -6.48253067e-01 -5.18342154e-02 30 -2.78207474e-01 -1.60705705e-01 7.99192136e-02 31 -3.07439927e-01 -1.74546926e-01 -2.24908554e-01 32 4.90886966e-02 -2.74768445e-01 -2.67559145e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = user16 (Configuration in file "config-F-user16.xyz") ----------------------------------------------------------------------------------------------------- Energy = -5.869145626475534 Forces: 1 1.38756706e-01 2.32997875e-01 1.84025604e-01 2 -6.34230281e-02 1.44856146e-01 2.44962409e-01 3 6.25092636e-01 1.73114417e-01 7.22170130e-01 4 2.81232758e-01 5.08207744e-02 4.51479599e-01 5 -1.34328874e-02 1.07856900e-01 1.45301766e-01 6 -1.61888223e-01 2.00158133e-01 3.30338246e-01 7 -2.65257571e-01 2.26031497e-01 1.17462388e-01 8 -4.22121661e-02 3.13066365e-01 8.47030165e-02 9 2.30119570e-01 -1.33971613e-01 1.30909921e-01 10 2.49709049e-01 -4.47341717e-01 3.26874715e-01 11 4.88671208e-01 5.90712096e-01 3.06617481e-01 12 7.79435336e-01 -4.10652487e-01 4.20286913e-01 13 -1.93425166e-01 2.15493873e-01 4.46487115e-01 14 -1.87677448e-01 -2.02884849e-01 1.52687363e-01 15 -3.62871298e-01 -2.26942497e-01 1.80883718e-01 16 -7.30960899e-01 -6.93157850e-01 2.42193374e-01 17 2.60999622e-01 4.43217634e-01 -9.72348772e-02 18 -2.39886148e-01 1.43719487e-01 -4.55741734e-02 19 4.35744156e-02 2.43818263e-01 -3.31459236e-01 20 2.06989980e-01 -9.54614429e-02 -3.35729759e-01 21 -6.36287029e-01 2.16451583e-01 -5.47412498e-01 22 -3.96132357e-01 3.71449191e-01 -2.40159245e-01 23 -3.13382138e-01 2.88049740e-01 -1.29112317e-01 24 1.38909327e-01 -2.95482374e-02 -2.81929701e-01 25 4.52937009e-01 -4.42342631e-01 -2.74005112e-01 26 -6.26220277e-02 -4.29297061e-01 -1.01002102e+00 27 3.95872689e-01 2.55386362e-01 -3.32452903e-01 28 1.42404019e-01 -1.04506796e-01 -1.14962722e-01 29 1.20017967e-01 -6.96225080e-02 -7.61885431e-02 30 -2.36782780e-01 -3.60515588e-01 -1.48514374e-01 31 -5.04082342e-01 1.20283430e-01 -3.03401709e-01 32 -1.44398783e-01 -6.91238487e-01 -2.19225574e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = user16 (Configuration in file "config-T-user16.xyz") ----------------------------------------------------------------------------------------------------- Energy = -5.869145626475534 Forces: 1 1.38756706e-01 2.32997875e-01 1.84025604e-01 2 -6.34230281e-02 1.44856146e-01 2.44962409e-01 3 6.25092636e-01 1.73114417e-01 7.22170130e-01 4 2.81232758e-01 5.08207744e-02 4.51479599e-01 5 -1.34328874e-02 1.07856900e-01 1.45301766e-01 6 -1.61888223e-01 2.00158133e-01 3.30338246e-01 7 -2.65257571e-01 2.26031497e-01 1.17462388e-01 8 -4.22121661e-02 3.13066365e-01 8.47030165e-02 9 2.30119570e-01 -1.33971613e-01 1.30909921e-01 10 2.49709049e-01 -4.47341717e-01 3.26874715e-01 11 4.88671208e-01 5.90712096e-01 3.06617481e-01 12 7.79435336e-01 -4.10652487e-01 4.20286913e-01 13 -1.93425166e-01 2.15493873e-01 4.46487115e-01 14 -1.87677448e-01 -2.02884849e-01 1.52687363e-01 15 -3.62871298e-01 -2.26942497e-01 1.80883718e-01 16 -7.30960899e-01 -6.93157850e-01 2.42193374e-01 17 2.60999622e-01 4.43217634e-01 -9.72348772e-02 18 -2.39886148e-01 1.43719487e-01 -4.55741734e-02 19 4.35744156e-02 2.43818263e-01 -3.31459236e-01 20 2.06989980e-01 -9.54614429e-02 -3.35729759e-01 21 -6.36287029e-01 2.16451583e-01 -5.47412498e-01 22 -3.96132357e-01 3.71449191e-01 -2.40159245e-01 23 -3.13382138e-01 2.88049740e-01 -1.29112317e-01 24 1.38909327e-01 -2.95482374e-02 -2.81929701e-01 25 4.52937009e-01 -4.42342631e-01 -2.74005112e-01 26 -6.26220277e-02 -4.29297061e-01 -1.01002102e+00 27 3.95872689e-01 2.55386362e-01 -3.32452903e-01 28 1.42404019e-01 -1.04506796e-01 -1.14962722e-01 29 1.20017967e-01 -6.96225080e-02 -7.61885431e-02 30 -2.36782780e-01 -3.60515588e-01 -1.48514374e-01 31 -5.04082342e-01 1.20283430e-01 -3.03401709e-01 32 -1.44398783e-01 -6.91238487e-01 -2.19225574e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = user17 (Configuration in file "config-F-user17.xyz") ----------------------------------------------------------------------------------------------------- Energy = -5.74368906831147 Forces: 1 9.15503367e-02 1.02709701e-01 1.00855572e-01 2 -1.70565271e-01 6.83165917e-01 8.24293531e-01 3 2.89317951e-02 2.06875205e-01 2.08622049e-01 4 3.44523889e-01 -5.25389638e-03 7.55048607e-02 5 1.04132897e-01 2.47136446e-01 3.68673007e-01 6 -3.70198116e-01 -2.91857472e-01 5.28442525e-01 7 -3.92552278e-01 5.86057585e-01 -2.98458367e-01 8 6.54509648e-02 -1.38530451e-01 -1.69590241e-01 9 5.94203028e-01 -2.67424023e-01 2.46194789e-01 10 -3.30854973e-01 -1.53849814e-01 6.41653283e-01 11 5.37434833e-02 -4.48414473e-01 -6.59503066e-01 12 4.74019701e-01 -2.09330251e-01 -4.96078626e-01 13 -6.89450807e-02 8.54009562e-02 3.35707157e-01 14 -2.60500600e-01 -2.56020839e-01 9.76211768e-02 15 -2.36562038e-01 -1.55563882e-01 7.89926727e-02 16 -9.28728126e-02 -3.72958075e-01 2.21297123e-01 17 3.36459334e-01 3.35046690e-01 -2.40247770e-01 18 -2.07801489e-01 2.89088040e-01 2.18891040e-01 19 1.34214619e-01 2.33323723e-01 -2.35032746e-01 20 2.89360447e-01 1.07036703e-01 -3.68637943e-01 21 -6.13701090e-02 2.86513361e-01 -8.54264843e-02 22 -3.17884687e-01 3.39408514e-01 3.24392692e-01 23 -2.49757887e-01 3.08953756e-01 -1.42764576e-01 24 1.47765542e-01 -1.39682355e-01 -3.20357854e-01 25 5.29233386e-01 -8.28062429e-02 1.97877358e-01 26 1.92379033e-01 -6.97780277e-01 3.86775153e-01 27 1.50975311e-01 2.21263791e-01 -9.74817815e-01 28 3.49489494e-01 -2.68171181e-01 -3.25503235e-01 29 -5.97015094e-01 3.68869496e-01 2.52943904e-01 30 -2.32463428e-01 -4.24646613e-01 2.11400278e-01 31 -2.25375675e-01 -1.66700863e-01 -5.67575589e-01 32 -7.17137233e-02 -3.21859174e-01 -4.36143857e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = user17 (Configuration in file "config-T-user17.xyz") ----------------------------------------------------------------------------------------------------- Energy = -5.74368906831147 Forces: 1 9.15503367e-02 1.02709701e-01 1.00855572e-01 2 -1.70565271e-01 6.83165917e-01 8.24293531e-01 3 2.89317951e-02 2.06875205e-01 2.08622049e-01 4 3.44523889e-01 -5.25389638e-03 7.55048607e-02 5 1.04132897e-01 2.47136446e-01 3.68673007e-01 6 -3.70198116e-01 -2.91857472e-01 5.28442525e-01 7 -3.92552278e-01 5.86057585e-01 -2.98458367e-01 8 6.54509648e-02 -1.38530451e-01 -1.69590241e-01 9 5.94203028e-01 -2.67424023e-01 2.46194789e-01 10 -3.30854973e-01 -1.53849814e-01 6.41653283e-01 11 5.37434833e-02 -4.48414473e-01 -6.59503066e-01 12 4.74019701e-01 -2.09330251e-01 -4.96078626e-01 13 -6.89450807e-02 8.54009562e-02 3.35707157e-01 14 -2.60500600e-01 -2.56020839e-01 9.76211768e-02 15 -2.36562038e-01 -1.55563882e-01 7.89926727e-02 16 -9.28728126e-02 -3.72958075e-01 2.21297123e-01 17 3.36459334e-01 3.35046690e-01 -2.40247770e-01 18 -2.07801489e-01 2.89088040e-01 2.18891040e-01 19 1.34214619e-01 2.33323723e-01 -2.35032746e-01 20 2.89360447e-01 1.07036703e-01 -3.68637943e-01 21 -6.13701090e-02 2.86513361e-01 -8.54264843e-02 22 -3.17884687e-01 3.39408514e-01 3.24392692e-01 23 -2.49757887e-01 3.08953756e-01 -1.42764576e-01 24 1.47765542e-01 -1.39682355e-01 -3.20357854e-01 25 5.29233386e-01 -8.28062429e-02 1.97877358e-01 26 1.92379033e-01 -6.97780277e-01 3.86775153e-01 27 1.50975311e-01 2.21263791e-01 -9.74817815e-01 28 3.49489494e-01 -2.68171181e-01 -3.25503235e-01 29 -5.97015094e-01 3.68869496e-01 2.52943904e-01 30 -2.32463428e-01 -4.24646613e-01 2.11400278e-01 31 -2.25375675e-01 -1.66700863e-01 -5.67575589e-01 32 -7.17137233e-02 -3.21859174e-01 -4.36143857e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = user18 (Configuration in file "config-F-user18.xyz") ----------------------------------------------------------------------------------------------------- Energy = -6.588537121849956 Forces: 1 7.60280173e-02 1.36342369e-01 1.20287512e-01 2 2.38574159e-01 2.94066961e-01 2.45197808e-01 3 5.04467929e-01 3.73074203e-01 -2.67132453e-01 4 3.13188192e-01 4.21958678e-01 -4.71967106e-01 5 -3.36478065e-01 3.19743924e-01 5.68052665e-01 6 -1.62119085e-01 1.54504724e-02 2.83067123e-01 7 -1.80294508e-01 2.30598536e-01 -5.81924797e-02 8 -5.85552339e-01 2.91757868e-01 5.86595983e-01 9 1.51847354e-01 -4.23484050e-01 5.90381011e-01 10 4.68142405e-01 -7.16498515e-01 2.01854739e-01 11 9.25630266e-01 -2.18658410e-01 1.19302901e+00 12 1.49190422e-01 -1.62030491e-01 -1.43125764e-02 13 -6.91154759e-01 2.46557839e-01 3.66823803e-01 14 -1.47796802e-01 -2.35772281e-01 2.39713131e-01 15 -2.90473651e-01 3.90752887e-02 -1.36489355e-01 16 -4.00281398e-01 -6.39660469e-01 3.51070623e-01 17 2.20321823e-01 1.63817028e-01 1.14777312e-01 18 8.15535606e-01 9.26632753e-01 -4.01398722e-01 19 -5.87355540e-02 2.89848310e-01 -2.79706470e-01 20 2.85597471e-01 -8.85341752e-02 -2.25362365e-01 21 4.65910813e-02 8.36028657e-01 3.72896934e-01 22 -5.85363162e-01 -4.32257815e-03 3.87969577e-01 23 -1.78216248e-01 2.52973272e-01 -1.56413609e-01 24 1.46421894e-01 -2.88021865e-01 -9.92750125e-01 25 4.92432112e-01 5.24402918e-02 6.78518798e-02 26 3.68876711e-01 -7.36792931e-01 -1.57107362e-01 27 2.02582134e-01 -2.66021909e-02 -7.83015133e-01 28 1.37177879e-01 -2.26176551e-01 -2.53656317e-01 29 -1.31719082e+00 -3.09765581e-01 -7.15206526e-01 30 -3.60879935e-01 -2.64561587e-01 6.58374389e-02 31 -1.71383661e-01 -1.74075886e-01 -3.94331591e-01 32 -7.66854735e-02 -3.75408890e-01 -4.48364356e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = user18 (Configuration in file "config-T-user18.xyz") ----------------------------------------------------------------------------------------------------- Energy = -6.588537121849956 Forces: 1 7.60280173e-02 1.36342369e-01 1.20287512e-01 2 2.38574159e-01 2.94066961e-01 2.45197808e-01 3 5.04467929e-01 3.73074203e-01 -2.67132453e-01 4 3.13188192e-01 4.21958678e-01 -4.71967106e-01 5 -3.36478065e-01 3.19743924e-01 5.68052665e-01 6 -1.62119085e-01 1.54504724e-02 2.83067123e-01 7 -1.80294508e-01 2.30598536e-01 -5.81924797e-02 8 -5.85552339e-01 2.91757868e-01 5.86595983e-01 9 1.51847354e-01 -4.23484050e-01 5.90381011e-01 10 4.68142405e-01 -7.16498515e-01 2.01854739e-01 11 9.25630266e-01 -2.18658410e-01 1.19302901e+00 12 1.49190422e-01 -1.62030491e-01 -1.43125764e-02 13 -6.91154759e-01 2.46557839e-01 3.66823803e-01 14 -1.47796802e-01 -2.35772281e-01 2.39713131e-01 15 -2.90473651e-01 3.90752887e-02 -1.36489355e-01 16 -4.00281398e-01 -6.39660469e-01 3.51070623e-01 17 2.20321823e-01 1.63817028e-01 1.14777312e-01 18 8.15535606e-01 9.26632753e-01 -4.01398722e-01 19 -5.87355540e-02 2.89848310e-01 -2.79706470e-01 20 2.85597471e-01 -8.85341752e-02 -2.25362365e-01 21 4.65910813e-02 8.36028657e-01 3.72896934e-01 22 -5.85363162e-01 -4.32257815e-03 3.87969577e-01 23 -1.78216248e-01 2.52973272e-01 -1.56413609e-01 24 1.46421894e-01 -2.88021865e-01 -9.92750125e-01 25 4.92432112e-01 5.24402918e-02 6.78518798e-02 26 3.68876711e-01 -7.36792931e-01 -1.57107362e-01 27 2.02582134e-01 -2.66021909e-02 -7.83015133e-01 28 1.37177879e-01 -2.26176551e-01 -2.53656317e-01 29 -1.31719082e+00 -3.09765581e-01 -7.15206526e-01 30 -3.60879935e-01 -2.64561587e-01 6.58374389e-02 31 -1.71383661e-01 -1.74075886e-01 -3.94331591e-01 32 -7.66854735e-02 -3.75408890e-01 -4.48364356e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = user19 (Configuration in file "config-F-user19.xyz") ----------------------------------------------------------------------------------------------------- Energy = -7.004038077114834 Forces: 1 1.57887767e-01 1.35557355e-01 1.87324584e-01 2 6.23773637e-01 3.58752761e-01 4.58953772e-01 3 1.72173254e-01 4.08989419e-01 -1.08730648e-01 4 2.53182722e-01 2.09739854e-01 8.98126722e-02 5 2.67818761e-01 1.19075629e+00 1.01412909e+00 6 -7.52986261e-01 -9.65424408e-03 9.57757818e-01 7 -5.69140606e-01 3.89756540e-01 -1.90416724e-01 8 3.09871013e-01 -5.24539283e-01 -9.55110719e-01 9 2.14726508e-01 -1.51776216e-01 3.25148857e-01 10 -2.42600812e-02 -1.82809198e-01 3.50306409e-01 11 1.77923386e-01 4.69014417e-01 3.40481936e-01 12 4.01053004e-01 -3.31597018e-01 -6.12058571e-02 13 -2.40679660e-01 -5.83893056e-01 4.29939789e-01 14 -1.01227878e-01 -1.13197847e-01 1.26092700e-01 15 -5.03751341e-01 -5.38103329e-01 -4.78331285e-01 16 -2.30359832e-01 -5.26832626e-01 6.98467832e-02 17 1.55792658e-01 4.24361459e-01 8.47103978e-02 18 -4.98071645e-01 3.39854906e-01 -4.56351151e-02 19 1.31963964e-01 1.81289620e-01 -2.09548259e-01 20 2.55397693e-01 6.60504232e-02 -4.90794664e-01 21 3.38679427e-01 4.70526026e-01 1.42884990e-01 22 -5.98716613e-01 -1.09066880e-01 1.84238838e-01 23 -3.42669549e-01 2.35486004e-01 -3.54046461e-01 24 2.46120591e-01 2.17621433e-01 -5.00291418e-01 25 6.80774248e-01 -4.29303135e-01 -3.02661074e-02 26 4.52243893e-02 -6.43232457e-01 -2.04331301e-01 27 -2.91590815e-01 3.91564447e-01 -4.33713720e-01 28 5.26077129e-01 -4.73208067e-01 -2.56215410e-01 29 4.86612076e-01 2.51480388e-01 7.84216824e-01 30 -3.06154866e-01 -2.20908176e-01 -4.38200677e-02 31 -1.43409524e+00 3.46801720e-01 -6.48438701e-01 32 4.48652166e-01 -1.24948153e+00 -5.34948999e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = user19 (Configuration in file "config-T-user19.xyz") ----------------------------------------------------------------------------------------------------- Energy = -7.004038077114834 Forces: 1 1.57887767e-01 1.35557355e-01 1.87324584e-01 2 6.23773637e-01 3.58752761e-01 4.58953772e-01 3 1.72173254e-01 4.08989419e-01 -1.08730648e-01 4 2.53182722e-01 2.09739854e-01 8.98126722e-02 5 2.67818761e-01 1.19075629e+00 1.01412909e+00 6 -7.52986261e-01 -9.65424408e-03 9.57757818e-01 7 -5.69140606e-01 3.89756540e-01 -1.90416724e-01 8 3.09871013e-01 -5.24539283e-01 -9.55110719e-01 9 2.14726508e-01 -1.51776216e-01 3.25148857e-01 10 -2.42600812e-02 -1.82809198e-01 3.50306409e-01 11 1.77923386e-01 4.69014417e-01 3.40481936e-01 12 4.01053004e-01 -3.31597018e-01 -6.12058571e-02 13 -2.40679660e-01 -5.83893056e-01 4.29939789e-01 14 -1.01227878e-01 -1.13197847e-01 1.26092700e-01 15 -5.03751341e-01 -5.38103329e-01 -4.78331285e-01 16 -2.30359832e-01 -5.26832626e-01 6.98467832e-02 17 1.55792658e-01 4.24361459e-01 8.47103978e-02 18 -4.98071645e-01 3.39854906e-01 -4.56351151e-02 19 1.31963964e-01 1.81289620e-01 -2.09548259e-01 20 2.55397693e-01 6.60504232e-02 -4.90794664e-01 21 3.38679427e-01 4.70526026e-01 1.42884990e-01 22 -5.98716613e-01 -1.09066880e-01 1.84238838e-01 23 -3.42669549e-01 2.35486004e-01 -3.54046461e-01 24 2.46120591e-01 2.17621433e-01 -5.00291418e-01 25 6.80774248e-01 -4.29303135e-01 -3.02661074e-02 26 4.52243893e-02 -6.43232457e-01 -2.04331301e-01 27 -2.91590815e-01 3.91564447e-01 -4.33713720e-01 28 5.26077129e-01 -4.73208067e-01 -2.56215410e-01 29 4.86612076e-01 2.51480388e-01 7.84216824e-01 30 -3.06154866e-01 -2.20908176e-01 -4.38200677e-02 31 -1.43409524e+00 3.46801720e-01 -6.48438701e-01 32 4.48652166e-01 -1.24948153e+00 -5.34948999e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = user20 (Configuration in file "config-F-user20.xyz") ----------------------------------------------------------------------------------------------------- Energy = -6.092739567903539 Forces: 1 2.54267923e-01 2.17545512e-01 2.08017487e-01 2 -3.26218254e-01 3.28183290e-01 5.67851126e-01 3 -2.00870403e-01 2.52925525e-01 9.73564266e-02 4 7.64837356e-01 4.25572167e-01 5.75646833e-02 5 3.19040978e-01 2.48765618e-01 3.73768276e-01 6 -3.79933737e-01 -2.01994685e-01 4.30364639e-01 7 -3.72914265e-01 5.74140104e-01 -5.22413005e-02 8 8.70503538e-01 -1.66014344e-01 5.39154304e-01 9 5.26743204e-01 -1.95390850e-01 4.20745957e-01 10 -1.25057024e-01 -1.67397833e-01 2.97401451e-01 11 -5.95877692e-01 -5.64455793e-01 -3.18665786e-01 12 3.03614410e-01 -2.51296736e-01 -2.04806635e-01 13 1.55581416e-01 2.43922365e-01 4.90764532e-01 14 -3.44216636e-01 -1.66253117e-01 2.85236657e-01 15 -4.75634319e-01 -2.50835722e-01 -1.17915784e-01 16 2.39577331e-01 -4.43160820e-01 -3.71064964e-01 17 4.62143472e-01 5.61249439e-01 -1.03040333e-01 18 -6.78354224e-01 -1.30128981e-01 2.05150304e-01 19 3.83545499e-02 1.97893786e-01 -2.32879485e-01 20 4.21408975e-01 4.01872436e-01 -8.89264203e-01 21 3.74292383e-01 5.04426098e-01 2.42486773e-01 22 -9.63265069e-01 -3.43095338e-02 -7.56398379e-01 23 -3.32990554e-01 5.93596898e-02 -4.82040719e-01 24 -3.84272776e-02 3.36000759e-01 -3.87402504e-01 25 4.53700268e-01 -5.58690189e-01 2.49818916e-01 26 -8.01270936e-02 -2.76220106e-01 3.24822497e-01 27 -2.08438307e-01 2.10777353e-01 -3.69577908e-01 28 5.61118328e-01 -4.38445880e-01 -3.42187074e-01 29 2.04623229e-01 -1.51425955e-01 5.13622775e-01 30 -1.84778235e-01 -1.70620669e-01 6.53581444e-03 31 -5.75408237e-01 2.34040899e-02 -3.30745464e-01 32 -6.72960329e-02 -4.19397018e-01 -3.52432077e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = user20 (Configuration in file "config-T-user20.xyz") ----------------------------------------------------------------------------------------------------- Energy = -6.092739567903539 Forces: 1 2.54267923e-01 2.17545512e-01 2.08017487e-01 2 -3.26218254e-01 3.28183290e-01 5.67851126e-01 3 -2.00870403e-01 2.52925525e-01 9.73564266e-02 4 7.64837356e-01 4.25572167e-01 5.75646833e-02 5 3.19040978e-01 2.48765618e-01 3.73768276e-01 6 -3.79933737e-01 -2.01994685e-01 4.30364639e-01 7 -3.72914265e-01 5.74140104e-01 -5.22413005e-02 8 8.70503538e-01 -1.66014344e-01 5.39154304e-01 9 5.26743204e-01 -1.95390850e-01 4.20745957e-01 10 -1.25057024e-01 -1.67397833e-01 2.97401451e-01 11 -5.95877692e-01 -5.64455793e-01 -3.18665786e-01 12 3.03614410e-01 -2.51296736e-01 -2.04806635e-01 13 1.55581416e-01 2.43922365e-01 4.90764532e-01 14 -3.44216636e-01 -1.66253117e-01 2.85236657e-01 15 -4.75634319e-01 -2.50835722e-01 -1.17915784e-01 16 2.39577331e-01 -4.43160820e-01 -3.71064964e-01 17 4.62143472e-01 5.61249439e-01 -1.03040333e-01 18 -6.78354224e-01 -1.30128981e-01 2.05150304e-01 19 3.83545499e-02 1.97893786e-01 -2.32879485e-01 20 4.21408975e-01 4.01872436e-01 -8.89264203e-01 21 3.74292383e-01 5.04426098e-01 2.42486773e-01 22 -9.63265069e-01 -3.43095338e-02 -7.56398379e-01 23 -3.32990554e-01 5.93596898e-02 -4.82040719e-01 24 -3.84272776e-02 3.36000759e-01 -3.87402504e-01 25 4.53700268e-01 -5.58690189e-01 2.49818916e-01 26 -8.01270936e-02 -2.76220106e-01 3.24822497e-01 27 -2.08438307e-01 2.10777353e-01 -3.69577908e-01 28 5.61118328e-01 -4.38445880e-01 -3.42187074e-01 29 2.04623229e-01 -1.51425955e-01 5.13622775e-01 30 -1.84778235e-01 -1.70620669e-01 6.53581444e-03 31 -5.75408237e-01 2.34040899e-02 -3.30745464e-01 32 -6.72960329e-02 -4.19397018e-01 -3.52432077e-01 ERROR: Unable to perform verification check. Message = [Errno 36] File name too long: 'output/config-F-AcAgAlAmArAsAtAuBBaBeBhBiBkBrCCaCdCeCfClCmCnCoCrCsCuDbDsDyErEsEuFFeFlFmFrGaGdGeHHeHfHgHoHsIInIrKKrLaLiLrLuLvMcMdMgMnMoMtNNaNbNdNeNhNiNoNpOOgOsPPaPbPdPmPoPrPtPuRaRbReRfRgRhRnRuSSbScSeSgSiSmSnSrTaTbTcTeThTiTlTmTsUVWXeYYbZnZruser01user02user03user04user05user06user07user08user09user10user11user12user13user14user15user16user17user18user19user20.xyz'