!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-memory-leak !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model has no memory leaks. This is tested using the Valgrind memory debugging tool (http://valgrind.org) by performing a series of energy and force calculations on a randomly distorted face-centered cubic (FCC) cube base structure for both non-periodic and periodic boundary conditions. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Supported species : Ac Ag Al Am Ar As At Au B Ba Be Bh Bi Bk Br C Ca Cd Ce Cf Cl Cm Cn Co Cr Cs Cu Db Ds Dy Er Es Eu F Fe Fl Fm Fr Ga Gd Ge H He Hf Hg Ho Hs I In Ir K Kr La Li Lr Lu Lv Mc Md Mg Mn Mo Mt N Na Nb Nd Ne Nh Ni No Np O Og Os P Pa Pb Pd Pm Po Pr Pt Pu Ra Rb Re Rf Rg Rh Rn Ru S Sb Sc Se Sg Si Sm Sn Sr Ta Tb Tc Te Th Ti Tl Tm Ts U V W Xe Y Yb Zn Zr 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 = 5986198.65067 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 = 7471821.35005 Forces: 1 3.47205135e+05 -2.54134148e+06 -2.17031760e+06 2 -5.15620834e+04 3.23975620e+05 -2.16441095e+05 3 1.11559058e+06 -6.82815992e+05 4.39337861e+05 4 -1.67262969e+05 2.60530244e+06 1.88815867e+06 5 1.51009703e+05 1.70217729e+04 -2.64261708e+05 6 -1.03690783e+06 1.00535402e+06 1.97232461e+05 7 -5.40684910e+05 -2.30012653e+06 -2.47786858e+06 8 -8.08408333e+05 -8.38763865e+05 1.85958410e+05 9 -2.19062054e+05 -5.58306219e+05 5.50899571e+05 10 -6.73961748e+05 1.87549236e+04 -5.15400140e+05 11 -7.19728101e+05 -7.74587952e+05 -1.89273748e+04 12 -5.92756309e+04 3.61407983e+05 -2.12900771e+05 13 -1.22879637e+06 -6.13454334e+05 -2.32981791e+06 14 9.20923664e+04 4.27494281e+05 -2.11214366e+05 15 2.21364611e+06 3.91416935e+05 1.43322243e+06 16 7.11633601e+05 1.35390639e+06 1.09831985e+06 17 2.99736521e+05 -7.76651221e+05 3.34762594e+05 18 1.67748050e+03 8.33648974e+06 -7.86645553e+06 19 2.74743169e+05 -8.01452681e+06 8.03691597e+06 20 1.00002416e+06 8.38088660e+05 4.94813631e+04 21 -8.37387860e+05 -1.16653789e+05 -2.04845811e+02 22 5.38945307e+05 3.06392810e+06 1.89580981e+06 23 -8.89043013e+04 -1.36635283e+06 1.96979729e+05 24 -7.02072342e+05 5.40625641e+05 1.26154270e+05 25 -2.87066403e+05 -5.73008425e+05 5.15233206e+05 26 5.09824291e+04 2.93352803e+05 -5.32665143e+05 27 2.42009172e+06 -2.81977014e+06 1.28813498e+05 28 -2.67631337e+06 2.64245015e+06 -4.16091658e+05 29 -1.08369868e+06 -1.08061025e+06 -1.50960920e+06 30 6.00178368e+05 3.01412427e+05 -1.67932216e+05 31 1.21543062e+06 -5.14836122e+05 9.35885411e+05 32 1.48105704e+05 1.05082408e+06 8.96943036e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ag (Configuration in file "config-F-Ag.xyz") ----------------------------------------------------------------------------------------------------- Energy = 14774.2558294 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 = 38846.3151239 Forces: 1 5.30685278e+03 -1.69812754e+04 1.08090776e+04 2 2.10857304e+02 2.25412495e+02 4.82777904e+02 3 2.67416734e+02 5.32431840e+02 9.00321208e+02 4 1.71637254e+04 1.02149732e+03 1.81123859e+04 5 3.02572587e+03 -1.30346950e+03 3.92773412e+02 6 -1.94754370e+04 2.35694936e+03 -1.35107112e+04 7 -1.29407650e+03 -3.15242327e+03 2.31848904e+03 8 -1.97075468e+03 -6.85218148e+03 -4.44226808e+03 9 9.62143747e+02 1.63979602e+04 2.04265479e+04 10 -1.13454990e+03 -1.86462043e+03 9.59623500e+01 11 1.16536897e+03 -2.22806429e+03 -3.04800801e+03 12 3.57597140e+03 5.44779812e+03 -3.81918442e+03 13 -3.96932178e+03 3.67052818e+03 -1.35146587e+03 14 -2.23139189e+03 -7.72144169e+02 -8.11617833e+02 15 -8.68766399e+02 -2.32589134e+03 -2.69275188e+03 16 -7.62131663e+02 8.05119757e+03 -6.71038042e+03 17 1.00610944e+04 1.23898240e+04 -1.79468608e+04 18 -2.90215974e+03 2.89945384e+03 -8.01774418e+02 19 -9.07979385e+03 6.91736738e+03 3.95234967e+03 20 1.99402154e+03 -8.12498531e+03 -2.83396418e+04 21 4.38668139e+03 -2.91658694e+03 -5.69741623e+03 22 5.30123497e+03 -1.20973696e+03 -4.84163585e+03 23 -1.78882853e+04 5.64303228e+03 1.00608211e+04 24 -4.19882448e+03 1.70933354e+03 6.93638433e+03 25 2.87657466e+03 -5.35210300e+03 6.26474694e+03 26 -4.29577542e+03 7.24719869e+02 -4.29561982e+03 27 4.55793552e+03 1.27756711e+03 -3.83422198e+03 28 9.60388715e+03 -1.63610112e+04 9.18742205e+03 29 -6.03432992e+02 -1.82025369e+03 1.14533303e+04 30 -6.53531288e+03 7.21616206e+02 -3.07058324e+03 31 -5.06906376e+03 7.22390797e+03 -8.50990988e+02 32 1.18195864e+04 -5.94585018e+03 4.67174322e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Al (Configuration in file "config-F-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2573.03322549 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 = 3195.69797263 Forces: 1 -7.39926641e+02 8.34135230e+02 -1.92988606e+02 2 1.37715642e+02 -6.10451071e+02 1.30269191e+02 3 -5.34134444e+02 -3.30926602e+01 -3.46344505e+02 4 7.03378317e+01 4.99938716e+02 3.48044463e+02 5 -5.52884434e+02 -6.77681528e+02 -1.19950515e+03 6 1.85474975e+02 -1.90686662e+02 1.27484361e+02 7 6.22493954e+02 -2.77593609e+02 3.72103745e+02 8 4.26960563e+01 1.26308152e+03 6.97064410e+02 9 -6.54916488e+02 2.74229507e+02 3.31361314e+02 10 8.14021399e+02 -8.90356098e+02 1.05028481e+02 11 6.52950249e+02 -8.33341695e+02 -2.22280932e+03 12 -6.39413026e+02 1.44763900e+02 -2.07199761e+02 13 -6.16034224e+02 -5.69109777e+02 1.58453547e+02 14 1.01186060e+03 5.76714703e+02 -2.87337196e+02 15 -5.06643620e+01 -4.50797757e+02 -4.73433641e+02 16 -2.85736314e+02 -7.48270015e+01 4.35637258e+02 17 2.76193429e+01 1.29022081e+02 -1.58548946e+02 18 -9.86179930e+02 -1.08511969e+03 5.68755323e+02 19 1.43159105e+01 1.85391652e+02 -1.81256088e+00 20 4.81498842e+02 -5.13215257e+02 -4.69600908e+01 21 6.57360969e+02 -1.89359749e+02 5.21795900e+02 22 8.97791612e+02 2.29790348e+03 -3.57960331e+03 23 4.38561409e+02 -3.49162797e+03 3.24563378e+03 24 -1.27174274e+03 6.04833352e+02 9.73115142e+02 25 -2.64690223e+02 -8.09514626e+02 6.81579000e+02 26 5.51552769e+02 1.11600631e+03 1.32441079e+03 27 3.78249820e+02 -8.37318452e+01 -8.08362685e+02 28 2.10844319e+02 3.99336576e+02 1.14045944e+02 29 8.68087944e+02 1.18414384e+03 -6.33781797e+02 30 -7.83012598e+02 1.48029868e+03 -4.82145019e+02 31 -6.53999697e+02 -4.81752241e+02 8.13297554e+02 32 -3.00985228e+01 2.72459684e+02 -3.07247612e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Am (Configuration in file "config-F-Am.xyz") ----------------------------------------------------------------------------------------------------- Energy = 53400.3039451 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 = 80347.7342936 Forces: 1 -8.12594406e+03 -8.80980712e+02 -4.16356336e+03 2 -6.32587429e+03 -5.16727940e+03 3.68775626e+03 3 2.12810949e+04 -1.00718888e+04 -2.08295147e+04 4 4.35027435e+03 2.79612670e+04 -1.04449354e+04 5 -4.65901183e+03 -7.99352759e+03 8.53357554e+02 6 1.00515565e+04 5.26046898e+03 4.13106911e+03 7 -1.98936918e+04 -1.43781792e+04 -3.97070145e+03 8 4.46017256e+03 1.17744033e+03 -7.38765549e+03 9 8.90508718e+02 1.88267084e+03 1.72069876e+03 10 -7.13445424e+02 -1.64868471e+03 3.26425936e+02 11 -6.02516399e+03 1.53990138e+03 -4.09004828e+03 12 -1.83245446e+03 1.17255730e+04 -8.82133111e+03 13 8.96553213e+03 8.78598000e+03 7.00839477e+03 14 1.71118269e+02 -1.06221676e+02 3.01319116e+03 15 -4.34792677e+03 1.45726477e+03 -5.14826181e+03 16 1.45912510e+03 -6.72469927e+03 -5.84711299e+03 17 -1.72661240e+04 -1.56584572e+04 2.82245641e+04 18 7.50113908e+03 1.37159258e+04 4.60799828e+03 19 1.57811090e+03 -2.31386716e+03 -1.38116784e+03 20 -5.53586348e+03 -4.48855347e+03 -1.63110598e+03 21 2.78152271e+03 -1.92090090e+03 1.15291200e+04 22 1.05116365e+04 -7.89920779e+03 -1.15116471e+04 23 8.30733656e+03 2.33051588e+04 1.76855778e+04 24 -2.05308297e+04 -1.92313730e+04 4.20695728e+03 25 8.28514137e+02 -8.84889568e+03 1.06619114e+04 26 1.14765922e+04 9.70345413e+02 -7.91134687e+03 27 -6.99282072e+03 8.27712048e+03 -5.10826941e+03 28 -9.44784381e+03 -9.39737782e+01 8.43926250e+03 29 -4.08639089e+03 2.75529028e+03 -3.14756949e+02 30 1.34964436e+04 -1.85183385e+04 -2.65225897e+04 31 2.04958645e+04 2.21150964e+04 8.83907206e+03 32 -1.28231573e+04 -4.98447469e+03 1.01486514e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ar (Configuration in file "config-F-Ar.xyz") ----------------------------------------------------------------------------------------------------- Energy = 0.548556275733 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 = -0.0550091536339 Forces: 1 -4.81831268e-02 1.92066650e-01 1.93299329e-01 2 -7.24161900e-02 -9.76345402e-01 -5.18072453e-01 3 -6.78268275e-01 4.54517310e-01 -1.40996069e+00 4 1.80540327e-01 2.06164112e-01 -3.16361364e-02 5 -1.68332108e-01 -1.59550079e-01 4.76658488e-02 6 7.79104954e-01 2.02830944e+00 -3.33661740e+00 7 -4.56254941e-01 -2.12679226e+00 3.26163908e+00 8 6.71524210e-01 6.20799497e-01 -1.08722690e+00 9 -3.76922185e-01 -1.36518798e+00 -1.14141773e+00 10 2.59610883e+00 1.59342825e-01 2.13893180e+00 11 -7.81993590e-02 5.20574671e-01 7.15718649e-01 12 -1.69188601e-01 1.06641452e+00 1.31069416e+00 13 -1.18608109e-01 -3.13145801e-01 -1.86236450e-01 14 1.72887571e-01 9.59511640e-01 -1.08891139e+00 15 6.26782579e-01 -1.32939826e+00 1.04347269e+00 16 -4.26580377e-01 8.55208474e-01 2.72297500e-01 17 1.35053465e-01 5.63880502e-02 1.04434531e-01 18 -1.22778885e+00 1.92712538e-01 1.00967630e+00 19 2.01531097e+00 3.59223003e-01 -3.17470363e-01 20 -8.70563225e-01 1.10525256e+00 1.44591182e-02 21 6.90505899e-01 -1.81420057e-01 8.18521026e-01 22 4.70394936e-01 -3.54790240e-01 -4.45122588e-01 23 1.36229794e-01 2.80349264e-01 8.05990334e-01 24 2.99252228e-01 -7.00740519e-01 2.12296128e-01 25 -1.24070485e-02 -2.81029309e-02 3.68541038e-02 26 -6.07337006e-02 -8.47206959e-01 6.20211333e-01 27 -1.03848749e+00 7.24162501e-01 2.46338804e-01 28 -3.09156046e+00 -1.45372701e+00 -2.38314740e+00 29 -2.44265887e-01 3.80798504e-01 -8.82561311e-01 30 -1.11812890e-01 -6.57768032e-01 -5.92025074e-01 31 4.73675014e-01 3.72701490e-01 5.66017925e-01 32 3.20206102e-03 -4.03215192e-02 1.88722263e-03 MONOATOMIC STRUCTURE (pbc=False)-- Species = As (Configuration in file "config-F-As.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6254.12619393 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 = 8729.83642782 Forces: 1 1.13332273e+03 -2.31131236e+02 -8.22465349e+02 2 -2.40474096e+03 -6.96599591e+03 -6.25594004e+03 3 1.29025362e+04 1.32573990e+04 1.43770054e+03 4 1.03484910e+03 2.82679831e+02 1.00556508e+03 5 7.38810182e+01 -2.97653832e+02 -2.73008150e+02 6 -1.14761274e+03 4.50851161e+02 -1.36076400e+03 7 -9.09877290e+02 -1.36129182e+02 1.89573044e+03 8 1.72976891e+03 -1.52526000e+03 1.10351730e+03 9 -8.30275509e+02 -4.04801480e+02 -9.63488662e+01 10 2.51936638e+02 1.44638631e+03 -1.75624132e+02 11 -3.24666729e+03 6.18837614e+03 8.95106629e+03 12 -1.15336035e+04 -1.33574262e+04 -3.86087344e+03 13 4.73292570e+03 1.21395703e+03 -2.42675344e+03 14 9.62744453e+01 -6.01912155e+02 -6.39371088e+02 15 1.17803930e+03 2.57260661e+02 -1.44676169e+03 16 -2.08814970e+03 -2.26490768e+02 -1.71969555e+03 17 -1.19758788e+04 -1.47344539e+04 3.63631984e+02 18 1.05733973e+04 1.49301632e+04 1.24412638e+03 19 5.78982202e+02 5.54428273e+02 1.03700050e+02 20 9.86432236e+01 1.32667811e+02 -2.24693469e+00 21 -7.17038142e+02 1.43445439e+02 -4.71633345e+02 22 2.97469690e+02 2.55984898e+02 -4.27196841e+02 23 2.66374422e+03 -3.13451867e+03 4.54783508e+02 24 -2.34176081e+03 2.53584119e+03 6.22874371e+02 25 -3.85415650e+02 7.05453257e+02 4.77862681e+01 26 3.54251008e+02 -9.58257585e+02 8.74020056e+02 27 -4.79709703e+02 1.44438278e+02 -9.55224397e+02 28 -7.70546873e+02 -4.97719390e+02 -1.04625380e+02 29 -1.24475677e+03 -2.95698922e+01 1.22962376e+03 30 2.12053589e+03 1.19958098e+01 1.87547292e+03 31 1.27885461e+03 -7.37305398e+02 -1.43353198e+01 32 -1.02337838e+03 1.32729735e+03 -1.56730993e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = At (Configuration in file "config-F-At.xyz") ----------------------------------------------------------------------------------------------------- Energy = 41717.3268282 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 = 73552.028147 Forces: 1 1.80231588e+03 9.95502270e+02 6.24657170e+02 2 -9.71862643e+03 2.70546137e+03 6.38086661e+03 3 -1.30196533e+04 -1.33019901e+04 -3.92694111e+02 4 4.44210490e+03 -1.97530016e+03 6.52397705e+03 5 1.26916013e+04 -4.54170538e+03 2.12204373e+03 6 -8.21116353e+03 -7.31217564e+03 -2.82261684e+03 7 4.49664631e+03 5.91326990e+03 -5.71255828e+03 8 -9.66127792e+02 4.29998431e+04 -2.86447312e+04 9 -4.36756038e+03 -2.62415379e+03 9.07072315e+03 10 9.21688081e+03 8.26241908e+03 1.99446138e+03 11 3.00111949e+03 -7.77463057e+03 -1.10053344e+04 12 4.03864862e+04 1.22193692e+04 2.59594086e+04 13 -1.65115700e+04 6.63335331e+04 6.26560567e+04 14 -2.08103430e+04 2.07220030e+04 -3.25583921e+04 15 -2.05010828e+04 -3.11595522e+04 1.70876552e+04 16 -1.08599200e+04 -5.08281279e+02 -3.95809276e+03 17 -1.61510750e+04 -1.53498089e+04 -9.41845310e+03 18 1.74892423e+04 1.72821917e+04 -4.78019441e+03 19 -4.05791479e+03 -1.08785947e+04 -8.96778680e+02 20 -8.82476482e+03 -8.93379732e+03 5.06052186e+03 21 4.29623355e+03 -3.24527230e+04 3.64628357e+04 22 4.87160447e+03 3.94327639e+03 9.99176257e+02 23 -9.34903469e+02 2.83145022e+02 -1.75095315e+03 24 2.25033483e+04 -6.16416700e+04 -6.53925219e+04 25 -1.35685827e+04 -3.73613249e+03 -2.03880407e+04 26 2.89821517e+02 1.18208301e+04 4.81096193e+03 27 2.03913897e+04 7.17634357e+03 1.00493754e+04 28 -1.47627847e+03 3.75571015e+03 -2.85688915e+03 29 -1.67307227e+03 -1.98504433e+04 -2.31561357e+04 30 5.98052973e+03 -1.67557452e+03 7.99357311e+03 31 6.89079408e+03 -5.46505990e+03 -5.87955356e+03 32 -7.09747969e+03 2.47686953e+04 2.18176462e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Au (Configuration in file "config-F-Au.xyz") ----------------------------------------------------------------------------------------------------- Energy = 13741.6970718 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 = 19143.3292578 Forces: 1 -2.16235137e+03 -5.82164417e+02 1.72664277e+02 2 -2.18884057e+03 5.45676460e+03 -2.48601165e+03 3 -3.54782737e+03 -3.05553086e+03 7.04854761e+03 4 1.92094793e+03 -2.10000502e+03 -1.01926184e+03 5 4.98412431e+03 -3.42034270e+03 -2.98498826e+03 6 -5.66468930e+02 1.10810413e+02 2.96229346e+03 7 2.84795069e+03 -5.09480460e+03 -3.79470846e+03 8 -1.22911386e+04 2.53617825e+03 -1.30810916e+04 9 7.76184345e+01 -4.11623481e+03 8.26861018e+03 10 8.45973229e+02 2.06472270e+03 3.05312635e+03 11 -1.37809671e+02 3.51090945e+03 -5.42505239e+03 12 1.45622334e+03 5.62310295e+02 7.64879808e+02 13 -1.42635910e+03 -3.41695188e+03 -1.54885753e+03 14 3.95731167e+02 2.17796638e+03 -3.46587874e+02 15 -2.26088950e+03 3.93389488e+02 -3.67483780e+02 16 -1.33795914e+01 1.81290359e+03 1.95597077e+03 17 -6.74202736e+02 -1.25570067e+01 -8.97667299e+02 18 8.50254555e+02 -5.41263473e+03 4.20640989e+03 19 1.21380644e+03 -1.89923774e+01 3.67204484e+02 20 2.37570080e+03 -3.62467143e+03 -2.72014733e+03 21 -9.03647633e+03 -7.93685035e+02 -8.71244385e+03 22 1.17439500e+04 3.95943019e+03 1.68577539e+04 23 8.65817267e+03 5.20063694e+02 7.83658476e+03 24 -1.05575735e+03 1.61399458e+03 -2.43658217e+03 25 -1.96868931e+03 2.09782014e+03 -5.91648618e+02 26 -3.03199465e+03 3.44841575e+03 -4.73736828e+02 27 7.39713234e+03 -6.05264443e+03 -3.40892504e+03 28 -5.24107774e+03 1.09332967e+04 -5.14659272e+03 29 2.65366468e+03 -3.85346784e+03 3.33138120e+02 30 2.77545076e+03 1.31702373e+03 -2.73475483e+03 31 -1.59976932e+03 -1.51475172e+03 -1.64823733e+02 32 -2.99366926e+03 5.53438916e+02 4.51418213e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = B (Configuration in file "config-F-B.xyz") ----------------------------------------------------------------------------------------------------- Energy = -159.245382075 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 = -317.949308434 Forces: 1 -2.65826279e+00 -1.95580679e+00 -7.00301042e-01 2 2.71713482e+00 3.31581384e+00 -2.36266161e+00 3 -3.91064948e-01 2.96807880e+00 -1.84342864e-01 4 -2.19945327e+00 2.18311499e+00 1.66419476e-01 5 -5.08281148e+00 -1.43683563e+01 -1.77177769e+01 6 3.23155914e+01 -3.20355435e+00 -2.91046695e+01 7 -2.64827333e+00 2.16915777e-01 -2.88630113e+00 8 -2.44141723e+01 1.42129165e+01 4.39781624e+01 9 -3.46144742e-01 1.07631843e+00 5.50556878e+00 10 -1.26440642e+00 -3.06838274e+00 -3.47599765e+00 11 -1.69604881e+00 1.77043334e+00 -2.13778960e+00 12 -3.64415846e+00 1.49658907e+01 -1.62523337e+01 13 -2.24063567e+00 -1.48616730e+00 -1.41131058e+00 14 7.02845568e-01 4.96105885e+00 -3.94947607e+00 15 1.92258259e+00 -2.32049945e+00 2.56655114e+00 16 -3.65046150e+00 -3.14657347e+01 -2.64233717e+01 17 1.18469033e+00 -1.11818645e+00 -1.38269235e+00 18 -2.68039182e+00 -1.00654890e+00 2.34873198e+00 19 -1.14688488e+00 3.31153643e+00 -3.64436258e-01 20 3.56445458e+00 3.79148132e+00 1.78433900e+00 21 7.03924991e+00 2.84745925e+01 3.30875270e+01 22 2.30725163e+00 2.05733881e+00 -7.60245329e-01 23 -2.89670422e+00 -2.86319631e+00 1.86187809e+00 24 -1.59828022e-01 -2.76725882e+00 4.58848945e+00 25 -2.05282467e+00 -1.70998606e+01 1.72641728e+01 26 4.49990265e-01 5.36167607e-01 4.43459379e+00 27 5.12355102e+00 -9.40552855e-01 -4.33185881e+00 28 -7.91905158e-01 -5.85725138e-01 1.43712059e-02 29 -9.64514907e-02 1.75833057e+00 -1.14409893e+00 30 1.78297125e-01 1.81116524e-01 -8.32597368e-01 31 2.36225310e-01 8.82897623e-01 -3.63761780e+00 32 2.31901943e+00 -2.41417186e+00 1.45907413e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ba (Configuration in file "config-F-Ba.xyz") ----------------------------------------------------------------------------------------------------- Energy = 3069345.07095 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 = 4513497.0975 Forces: 1 -5.38290877e+04 7.19971900e+05 -1.08642074e+06 2 -1.02111436e+05 -7.15928207e+05 -6.84652568e+05 3 5.46919708e+05 1.26043617e+05 -2.56584509e+05 4 3.65607059e+05 -1.10175701e+06 -8.09770043e+05 5 -1.47410474e+05 -1.03912248e+05 2.72485844e+03 6 2.51080048e+05 -7.97004056e+03 1.78761937e+05 7 -1.08124389e+05 7.12825308e+05 8.10884462e+05 8 2.47422295e+05 7.08004777e+05 -6.88173923e+05 9 -3.45180792e+05 -4.88734557e+05 3.13401619e+05 10 2.02100016e+05 3.78256612e+05 -7.05636783e+05 11 -2.00521936e+05 2.83681647e+05 9.00438471e+05 12 -1.48008958e+05 -8.26075674e+05 8.63023184e+05 13 -3.96344043e+05 -5.88615218e+05 -1.49145135e+05 14 5.81612928e+05 -1.57361119e+05 -5.93039574e+05 15 -1.79719280e+06 2.20706494e+05 -1.58713248e+06 16 2.89781207e+05 4.95776403e+05 4.40868511e+05 17 -3.58062350e+05 9.82392682e+03 5.64198449e+05 18 -2.02524948e+05 -6.65205829e+04 6.71134056e+04 19 -4.61335576e+05 4.96397192e+05 6.68247497e+04 20 -3.29218540e+05 -3.06982118e+05 1.06944762e+05 21 -6.81506248e+04 -9.04237126e+05 6.05345969e+05 22 -5.23693523e+04 -1.21596686e+05 -6.31541231e+05 23 -3.65645389e+04 -5.45704112e+05 3.66818118e+05 24 -1.86131823e+05 -7.63853032e+05 -1.86810523e+04 25 1.83439905e+06 5.06236053e+05 1.70628060e+06 26 -2.21554295e+06 9.50580582e+05 -1.53040879e+06 27 -3.77587579e+05 4.45515456e+05 2.69081297e+05 28 -2.10399940e+05 4.56937776e+05 -2.81747810e+05 29 9.59672532e+05 -1.59354602e+06 -5.37408525e+05 30 3.20738458e+05 8.52131705e+05 3.38847820e+05 31 5.57383536e+05 8.77856608e+05 2.68882564e+05 32 1.63989531e+06 5.20476994e+04 1.68990238e+06 MONOATOMIC STRUCTURE (pbc=False)-- Species = Be (Configuration in file "config-F-Be.xyz") ----------------------------------------------------------------------------------------------------- Energy = -32.2051727405 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 = -77.3635942884 Forces: 1 -6.66744913e+00 -3.56583394e+00 -3.66935630e-01 2 7.34509509e-01 1.33605110e+00 4.59594800e+00 3 3.45213989e+01 -3.25414460e+01 6.79284091e+00 4 -3.17586638e+01 3.60066327e+01 -3.52939035e+00 5 -4.87857586e+00 -5.24239770e+00 4.74435865e-01 6 1.03975472e+01 6.43288609e+00 8.26960800e+00 7 1.14689942e-01 -3.23680794e+00 -5.92010298e+00 8 1.50567401e-01 -2.69447576e+00 -2.71862209e+00 9 4.44975756e-01 9.39310545e-02 -3.61325839e-01 10 -8.75751871e+00 7.33659015e+00 -1.01114709e+00 11 2.10024316e+01 -2.96098347e+00 -2.53183864e+01 12 2.17551822e+00 1.98590583e+00 3.22215642e-01 13 8.56658022e+00 -1.62141568e+01 5.66836957e+00 14 1.15251151e+00 -2.56435373e-01 -8.86712594e-01 15 -3.17759469e-01 -3.28371205e+00 -3.81783320e-02 16 1.76745618e+00 6.42374177e+00 8.43041323e+00 17 -1.48408805e+00 6.32584205e-02 2.23949879e+00 18 -4.44443514e+00 2.78122206e+00 -1.65408955e+00 19 4.53016603e+00 -5.25553872e+00 -6.06702616e+00 20 1.74613106e+00 7.40442514e-01 4.15327271e-01 21 -7.29195530e+00 -6.45016145e+00 -1.12918055e+01 22 8.57008083e-01 7.40699498e+00 2.13891833e+00 23 7.30570244e+01 -5.92432556e+01 -2.58288455e+00 24 -7.03527566e+01 5.91667829e+01 8.26638011e+00 25 -2.07807043e+01 3.27157855e+00 2.42939359e+01 26 -3.61977007e+00 5.18258801e+00 -9.85717081e-01 27 -5.40432073e+00 1.04366290e+00 -1.02089437e+01 28 2.72201576e-01 2.15272026e-01 2.90274744e-01 29 2.32723181e+00 -1.61374964e+00 1.88735629e+00 30 -1.51709987e-01 -1.42923254e+00 2.33577357e+00 31 9.12686650e+00 -9.16107771e+00 -2.77852935e+00 32 -7.03510858e+00 1.36617236e+01 -7.01499024e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Bh (Configuration in file "config-F-Bh.xyz") ----------------------------------------------------------------------------------------------------- Energy = 108462.641503 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 = 117273.798336 Forces: 1 1.59826376e+03 1.18523205e+02 -3.00367304e+03 2 -2.24062412e+04 2.89778067e+04 -5.22846630e+03 3 -2.32322105e+03 6.37364251e+03 -7.08967614e+03 4 -4.78159831e+03 -9.07431749e+03 2.50981550e+02 5 2.00655332e+04 -2.96822748e+04 8.84631616e+03 6 4.59820119e+04 -2.08648063e+04 -6.23032754e+04 7 -5.03929461e+03 4.48811378e+02 5.57717437e+01 8 -4.78054010e+04 1.56522742e+04 5.91718328e+04 9 -1.96004085e+03 2.68132553e+03 -7.24606589e+03 10 1.37102994e+03 1.58462346e+03 -2.65057323e+03 11 -2.28855305e+04 -1.35792597e+04 -2.81240877e+04 12 1.65293057e+03 -8.35260218e+02 4.28066187e+03 13 2.17835562e+04 -1.06975037e+05 -1.19153810e+05 14 1.42240603e+03 7.15826873e+02 -5.65902379e+03 15 9.39600613e+03 1.44910673e+04 -1.83103488e+04 16 -1.56042753e+04 1.13935243e+05 1.05951361e+05 17 2.19900978e+03 -1.73556048e+03 3.74679324e+03 18 2.32689185e+03 -2.07899941e+03 5.24001161e+03 19 1.16371116e+03 -5.97491653e+03 -3.80086959e+03 20 -1.79468085e+03 -4.79469979e+03 8.42632309e+03 21 -5.55984164e+02 -1.11490415e+03 1.53314882e+03 22 -4.38510052e+03 -1.82995589e+04 1.07427842e+04 23 -1.33662607e+03 1.40126974e+03 5.53992917e+02 24 2.12342749e+03 1.70873947e+01 -1.44863235e+03 25 4.69276906e+03 1.12642456e+04 -4.92573234e+03 26 -1.95671592e+04 2.55790205e+04 1.48463756e+04 27 4.20809919e+03 3.28684274e+03 2.80386995e+03 28 1.03056261e+03 3.86432089e+02 -1.17538915e+02 29 1.61259449e+04 -3.14055546e+04 2.25858224e+04 30 2.03117869e+05 -4.69694940e+04 -2.51693536e+05 31 5.75678088e+03 -1.72634381e+04 2.06181998e+04 32 -1.95571650e+05 8.37340392e+04 2.51101064e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = Bi (Configuration in file "config-F-Bi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 47262.2145333 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 -5.14024129e+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 = 79835.2893627 Forces: 1 -1.27112042e+04 -6.50824942e+03 1.28294196e+04 2 1.67820627e+02 4.16095261e+03 5.39349226e+03 3 -1.08072180e+04 4.27428650e+04 -4.70106005e+04 4 1.18579350e+03 6.49642292e+03 -4.71943906e+03 5 -3.68829798e+03 1.15407781e+04 1.42623235e+04 6 -5.73331428e+03 2.20566133e+03 -2.80043755e+03 7 -7.30427432e+02 2.30371309e+03 1.18281213e+03 8 1.55812546e+03 -8.35685576e+03 5.36740025e+03 9 -3.32884082e+04 -1.01407478e+04 -2.66478778e+04 10 1.41493967e+04 1.74930160e+04 -7.85302805e+03 11 1.98934221e+04 -1.35492702e+04 2.29911863e+04 12 -5.33672645e+03 9.98933247e+03 1.16291596e+04 13 -1.70951836e+04 -9.37213468e+03 -3.19856880e+04 14 1.05866237e+04 5.15247483e+03 -8.58399811e+03 15 2.13341664e+04 -6.63983662e+03 1.63378928e+04 16 -9.52301905e+03 1.49747432e+04 1.80066916e+04 17 -3.76311453e+03 -6.05115239e+03 1.09437124e+04 18 1.70870060e+04 -9.91337196e+03 -1.75129604e+03 19 2.32023714e+04 -1.99328747e+04 -1.84825049e+04 20 -1.80016676e+04 1.15629165e+04 6.18110254e+02 21 4.43370472e+04 2.75530458e+04 2.02284222e+04 22 -4.00168082e+02 5.46187901e+02 -2.54307165e+02 23 2.70905812e+04 2.98308113e+04 5.24285868e+03 24 3.67985857e+03 -5.11335024e+03 -8.28752662e+01 25 -1.25795758e+04 1.22448661e+04 -2.04354765e+03 26 -2.68650709e+04 -7.10056399e+04 2.40324339e+04 27 -8.10548654e+02 5.52295702e+03 -1.65257598e+03 28 1.28292977e+04 9.69742551e+01 4.43696906e+03 29 -2.88027244e+03 -5.17023122e+02 5.27614145e+03 30 1.88820559e+04 -3.40070504e+03 -4.64602807e+04 31 1.75828901e+03 -9.39107237e+03 5.01657638e+03 32 -5.35276383e+04 -2.45254343e+04 1.65328541e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Bk (Configuration in file "config-F-Bk.xyz") ----------------------------------------------------------------------------------------------------- Energy = 196289.716577 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 = 254505.539948 Forces: 1 1.75743361e+05 -1.06916752e+05 1.56781641e+04 2 -3.59517330e+04 8.66706251e+03 -1.93504266e+04 3 -3.99389634e+04 -1.45112983e+05 -1.43625725e+05 4 -1.01900471e+04 -1.05237163e+04 -1.99978454e+03 5 1.33371911e+04 -3.49018672e+04 1.94708149e+04 6 -1.74835727e+05 1.09300466e+05 -2.37886406e+04 7 2.98596101e+03 -8.10717568e+03 6.81010791e+03 8 7.63915970e+04 -5.25620105e+04 -2.78745407e+03 9 -3.13710960e+03 4.70066170e+03 -3.26589915e+03 10 3.39544037e+03 4.73738570e+04 -6.32394519e+04 11 -4.82810516e+04 6.53885052e+04 1.91955684e+04 12 -7.06186071e+04 9.24861934e+03 5.56517894e+04 13 4.37441900e+04 -7.71388797e+04 -3.72328004e+04 14 2.13112041e+04 1.88464007e+03 -1.32070116e+04 15 -1.90972238e+04 1.78221063e+05 -2.05169906e+05 16 1.47722771e+03 3.24887995e+04 5.03667064e+04 17 8.92357268e+04 -2.54103567e+04 -7.78337803e+04 18 1.32455633e+04 1.47282294e+05 1.54490119e+05 19 -2.16426570e+04 -1.66014523e+04 3.48983138e+03 20 3.70021821e+03 1.53529487e+04 1.76330751e+04 21 1.17222776e+04 -1.80711021e+04 -9.58577205e+02 22 3.97664150e+04 -1.82771909e+05 1.97366029e+05 23 -9.11066060e+04 1.69738285e+03 6.82688239e+04 24 2.61745316e+04 3.90866315e+04 -1.75044892e+04 25 -1.09780659e+05 4.67499789e+03 -1.02210060e+05 26 4.35069266e+03 -1.59924706e+03 -1.44682029e+04 27 1.14879228e+05 -2.16020359e+04 9.35374140e+04 28 -1.34043453e+04 2.41950820e+04 2.11703634e+04 29 -2.42008306e+04 4.79934380e+03 -1.78317899e+04 30 -1.26310816e+03 -2.05111105e+03 -3.72409731e+03 31 3.95823765e+04 -2.43366729e+04 2.08302360e+04 32 -1.75945323e+04 3.33449175e+04 4.23905353e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Br (Configuration in file "config-F-Br.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2166.35692894 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 = 3392.92414061 Forces: 1 -6.20347133e+02 5.92357614e+03 -5.18905200e+03 2 -1.37052349e+03 5.43898063e+02 9.79417640e+02 3 1.06431132e+03 -3.86081454e+02 6.33191047e+02 4 -5.58087383e+02 5.58508883e+02 8.24694861e+01 5 1.14179268e+03 -1.08939707e+03 1.70056749e+02 6 -1.61078258e+02 -1.09052705e+03 -1.31714419e+03 7 2.81621200e+02 -4.21385171e+02 1.75686242e+02 8 -4.04901098e+02 4.39637071e+02 2.48785160e+02 9 1.85058498e+02 1.71189985e+02 -7.42429814e+01 10 -7.42323128e+02 7.34149771e+02 -7.97085342e+02 11 -3.91941363e+02 -4.93431334e+02 9.30460359e+01 12 -6.15288917e+02 -6.08698909e+03 5.09387318e+03 13 1.08147874e+03 -1.22851176e+03 1.89970915e+02 14 -2.64241633e+01 -6.05567665e+01 -3.56201435e+01 15 7.54896271e+01 1.14457604e+03 1.19379124e+03 16 8.55912321e+02 9.00533553e+02 9.64155452e+02 17 -1.07207600e+02 -1.75762737e+02 5.81031471e+01 18 -1.14416051e+02 3.59197696e+02 -2.67917644e+02 19 -2.22830476e+03 -4.02051537e+02 2.01868485e+03 20 -4.56541856e+02 -4.08449439e+02 -1.01672009e+01 21 1.88527180e+03 -7.67441212e+01 -2.38752047e+03 22 4.37411289e+02 -4.20139020e+02 -4.62322722e+01 23 3.52146890e+02 1.21373056e+00 2.85854862e+02 24 1.76888908e+03 -4.44722757e+02 -7.17487331e+02 25 9.92764052e+00 3.23515799e+01 -7.27368229e+02 26 -3.23014826e+02 1.00067255e+02 2.52293929e+02 27 -1.15104638e+03 3.67431520e+02 -3.82333255e+02 28 4.01454849e+00 5.34768607e+02 2.21476143e+02 29 -3.70874065e+02 3.70503983e+02 -1.54121556e+02 30 8.73210760e+01 -8.49530980e+01 -6.31283602e+01 31 7.04709950e+01 9.77574477e+00 1.38163485e+02 32 3.41202759e+02 6.78322790e+02 -6.29598584e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = C (Configuration in file "config-F-C.xyz") ----------------------------------------------------------------------------------------------------- Energy = -219.982790561 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 = -407.691465314 Forces: 1 -1.06637531e+01 7.64250193e+00 -5.20909269e+00 2 9.51872254e+00 8.95672004e+00 -8.97059180e-01 3 -4.29816397e+00 -6.03695876e+00 1.33381529e+01 4 2.41487378e+00 3.91370178e+00 -9.34759697e+00 5 2.74094156e+00 3.09931913e+00 -1.06325097e+00 6 3.63844509e+00 -6.02110131e+00 -6.34943478e+00 7 -9.69718895e+00 -7.05826987e+00 8.43072122e+00 8 -7.13199053e+00 1.10587152e+01 -4.13695304e+00 9 -5.47673744e+00 1.07841639e+00 8.32411024e+00 10 7.51791440e+00 -1.19275078e+01 4.11570185e+00 11 8.02743493e+00 -3.63764813e+00 -8.23018958e+00 12 -3.53905678e+00 -3.20548226e+00 2.59601815e+00 13 -9.43174666e+00 -3.77948291e+00 -3.62959446e+00 14 2.61668365e+00 -1.23205394e+01 6.24419110e-01 15 1.11808876e+00 8.49588542e+00 -8.23840189e+00 16 3.62034792e+00 4.52343834e+00 7.77185578e+00 17 1.40357384e+01 -4.29416889e+00 -4.06642157e+00 18 4.04232364e+00 -6.24288457e+00 1.14042244e+01 19 5.20316760e+00 7.41420330e+00 -1.09216693e+01 20 -2.88835288e+00 -3.29858667e+00 1.99083510e+00 21 1.24394496e+00 -6.19713057e+00 -7.87254166e+00 22 1.13124648e-01 -5.08471244e+00 -5.62126350e-01 23 4.14195919e+00 4.00385402e+00 1.00195618e+01 24 -7.23027559e+00 -3.82077235e+00 5.75686199e+00 25 -3.51625837e+00 1.24721835e+01 5.25310233e+00 26 -1.48077747e+00 7.57589557e+00 -7.48349915e+00 27 3.75848501e+00 -1.24845756e+00 1.06941826e+00 28 -1.16674464e+01 -6.53318747e+00 -8.24263064e+00 29 -1.06111787e+01 -2.68261632e+00 -2.98817617e+00 30 7.45392230e+00 3.98765647e-01 -3.06668404e+00 31 4.33475522e+00 9.57039399e+00 8.83602515e+00 32 2.09205324e+00 3.18551297e+00 2.77431418e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ca (Configuration in file "config-F-Ca.xyz") ----------------------------------------------------------------------------------------------------- Energy = 23431.5127702 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 = 28261.6488921 Forces: 1 1.08532718e+02 -3.19167640e+02 4.64071081e+02 2 -3.37425954e+03 2.12029462e+03 -1.36813052e+03 3 -9.58981348e+03 2.43954912e+03 -3.86493823e+03 4 -1.56365451e+03 -9.07206728e+03 -7.82251053e+03 5 3.56332815e+03 -1.34520031e+03 -2.79960898e+03 6 1.71611965e+02 8.57437207e+03 -7.63404707e+03 7 -1.08318546e+02 -7.82060093e+03 8.63787959e+03 8 3.28537816e+03 -6.83752672e+03 -4.89665249e+03 9 5.27720740e+02 -1.54789822e+02 -1.07740095e+03 10 1.20772046e+03 -3.03121297e+02 8.11192550e+02 11 -3.05441448e+03 -5.57911467e+03 -3.22882992e+03 12 -4.76388230e+03 2.02071782e+03 -4.18828041e+03 13 -1.36944374e+03 1.86715354e+03 -6.03376445e+03 14 1.68047782e+02 -5.19100199e+02 2.78186100e+02 15 3.04469606e+03 6.28405865e+02 2.15174278e+03 16 7.01026528e+03 -7.24321607e+02 3.42597976e+02 17 -3.69485122e+01 -4.83560220e+03 -4.24061256e+03 18 -1.05642598e+04 9.33104629e+03 2.89528737e+03 19 7.18094237e+02 -4.59426611e+00 -2.19628890e+02 20 1.20535578e+03 4.69604990e+03 3.98874196e+03 21 1.24195036e+04 -8.36563490e+03 6.81513897e+03 22 7.54482470e+02 -8.26123793e+02 -1.28937861e+03 23 9.17627888e+02 -1.99269491e+03 -5.55515205e+01 24 -2.72709911e+03 1.90113047e+03 4.89189790e+02 25 -1.00555302e+03 5.28767157e+03 7.95095047e+03 26 4.10694981e+03 6.95130600e+03 1.14112522e+03 27 4.62761074e+03 -7.71918255e+03 3.81122754e+03 28 -8.08919419e+03 3.90421237e+03 2.38294621e+03 29 1.28246024e+03 4.98634131e+03 5.29776632e+03 30 2.50343373e+03 2.83324361e+03 -4.96629462e+03 31 3.30937869e+03 -4.86493274e+03 3.94321366e+03 32 -4.68535718e+03 3.74228128e+03 2.28437215e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cd (Configuration in file "config-F-Cd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 603.201339602 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 = 731.822626516 Forces: 1 -9.30088015e+00 -1.12884968e+01 -1.50502516e+01 2 -2.46326596e+02 -9.36197501e+02 -8.84594443e+02 3 -5.36879778e+01 -3.45068492e+01 4.41639850e+01 4 -1.21331188e+01 3.98653220e+00 -3.32840254e+01 5 -5.40538236e+01 -1.44448188e+01 -1.06453970e+02 6 -3.50386116e+00 2.23552285e+01 -1.63580998e+01 7 1.09490324e+02 -3.54322563e+01 -3.22075925e+01 8 1.06821729e+02 8.09726908e+01 1.94805457e+02 9 -2.82329957e+02 -1.94632295e+02 6.87072847e+01 10 2.89467339e+02 1.90693126e+02 3.07203377e+01 11 -1.95175267e+02 7.89861605e+02 8.74483145e+02 12 1.09312043e+01 9.10715204e+00 2.54128797e+00 13 2.99228641e+02 2.38041766e+02 -5.80220142e+01 14 9.03454517e+01 -8.27968973e+01 -1.28511125e+01 15 -1.37348316e+01 -3.00612094e+01 9.55533850e+00 16 -1.30288874e+01 -6.37918905e+01 -3.46703410e+01 17 8.51593613e+00 3.05555618e+00 9.63332775e+00 18 1.93423722e+02 -1.68803936e+02 -1.12542649e+02 19 -1.48970912e+02 -3.24567451e+02 1.33452469e+01 20 -2.56563472e+01 -3.97743215e+01 9.78900512e+01 21 -7.04890787e+01 6.64031196e+01 8.53924058e+01 22 -1.15605277e+01 -5.89566659e+00 6.89220403e+00 23 -1.06071931e+01 1.03503740e+01 -9.61462315e-01 24 2.36736752e+02 2.05143776e+02 4.76048539e+01 25 -2.00115355e+02 3.44751433e+02 -5.81330317e+01 26 2.72710051e+01 4.85000401e+01 -6.70373544e+01 27 -3.44698982e+01 -6.13804932e+01 1.00053490e+01 28 -7.91359920e+01 5.95261159e+01 -3.78504587e+01 29 6.20841295e+01 -3.72193762e+01 -6.25035338e+01 30 1.23287061e+02 -1.17459255e+01 -1.08913131e+02 31 8.08342868e+01 -1.02133552e+02 2.46970981e+01 32 -1.74157077e+02 8.19244196e+01 1.20996098e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ce (Configuration in file "config-F-Ce.xyz") ----------------------------------------------------------------------------------------------------- Energy = 3324898.92762 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 = 4411244.93197 Forces: 1 -1.14925149e+06 -1.41159102e+06 3.78066032e+05 2 2.82457431e+06 1.19800172e+06 1.35325203e+06 3 7.10605342e+05 -8.51429263e+04 -4.87915441e+05 4 -6.31590350e+05 -4.36929807e+05 -2.66155087e+05 5 -1.07970437e+05 -2.17504355e+04 -9.82227335e+04 6 -1.06503876e+05 -9.25013563e+04 1.08564612e+05 7 1.49826408e+04 1.62690073e+05 -4.37080969e+04 8 -3.19895085e+05 -1.15539109e+06 1.12995579e+06 9 -1.12816616e+06 -1.00542982e+06 1.19448112e+02 10 1.32059052e+06 1.00077241e+06 -2.89764932e+04 11 7.00170866e+05 3.74188572e+05 4.02214865e+04 12 -9.52597419e+04 -3.91201408e+05 -2.83056384e+05 13 -1.32623408e+05 1.03582570e+06 -1.22016949e+06 14 1.19513190e+05 2.84133297e+05 1.38471442e+04 15 1.33026246e+05 -1.60290909e+05 3.08207387e+04 16 -3.25459916e+05 2.46325931e+05 -2.91779866e+05 17 -5.97039922e+06 -5.10100173e+06 7.12266430e+05 18 6.01755583e+06 5.54316868e+06 -1.79257488e+05 19 -1.69923332e+06 -1.73038806e+06 3.28862399e+05 20 -1.49251826e+06 3.38045254e+05 -1.78427488e+06 21 1.77295321e+05 -1.37547496e+05 -5.48307527e+05 22 -1.49092093e+05 3.71914273e+05 -2.81597235e+05 23 -7.33854583e+04 -4.10870663e+05 4.22945751e+05 24 1.81191301e+06 1.56832504e+06 1.91880163e+05 25 1.21783173e+05 1.51187456e+04 2.82255204e+05 26 -4.57908965e+05 3.61698734e+05 8.62159201e+03 27 -3.61170197e+05 2.99296461e+05 1.67220639e+05 28 -1.75535383e+05 -8.60947076e+03 -2.81434368e+05 29 4.66828409e+05 -6.34926194e+05 -1.69229496e+05 30 -1.37420600e+05 -1.56681677e+04 4.70436453e+05 31 5.54582571e+04 -1.28136049e+05 -8.09568300e+04 32 3.90868470e+04 1.27871726e+05 4.05705510e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cf (Configuration in file "config-F-Cf.xyz") ----------------------------------------------------------------------------------------------------- Energy = 66863.0628547 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 = 98835.291734 Forces: 1 -5.07196423e+04 -1.93375621e+04 6.01922585e+04 2 1.37845547e+04 1.30266319e+04 2.02757911e+03 3 -2.34521663e+04 -2.43348209e+04 -2.55521281e+04 4 2.41144213e+03 -2.53172133e+03 1.50139999e+03 5 1.69895510e+04 1.91043462e+04 -1.86330930e+04 6 -1.48314469e+02 -1.29264422e+03 -5.26618642e+03 7 2.61843094e+02 1.13767799e+03 2.49633459e+03 8 8.80881581e+03 6.85366584e+03 6.48679713e+01 9 -1.18869998e+04 -4.36377599e+03 4.05492426e+03 10 5.68233609e+03 -7.79588669e+03 -2.42223143e+04 11 -9.25071674e+03 -3.77229699e+03 1.12822823e+04 12 -1.96098058e+04 2.01557443e+03 2.44007242e+04 13 9.38722026e+03 -9.95937495e+03 -1.95050761e+04 14 2.77418730e+02 1.19904732e+03 -4.68258152e+03 15 -1.09999754e+03 3.33226424e+03 4.22428115e+03 16 5.59852584e+03 3.66231189e+03 1.71268399e+04 17 -4.65289650e+02 2.34737408e+03 -4.66600672e+03 18 -3.14414666e+03 2.85689531e+04 3.16430228e+04 19 4.32756446e+04 -1.46038535e+04 -4.88019289e+04 20 -1.55503507e+04 7.64835140e+03 -1.59625933e+04 21 1.37521534e+04 -6.48800667e+02 1.03858333e+04 22 3.37977615e+03 -4.71346002e+03 -2.41439875e+04 23 8.75376260e+03 -1.90964376e+04 1.00793626e+04 24 -1.59306940e+04 8.68149680e+03 3.56116711e+03 25 8.03842939e+03 -1.07372057e+05 -1.06710810e+05 26 -1.37679519e+02 -4.71136070e+03 2.88733469e+02 27 2.13870198e+04 1.06171329e+04 -9.69075320e+03 28 6.64215000e+03 1.11080597e+05 9.59711992e+04 29 -5.86785588e+03 -8.38767592e+03 2.29397502e+03 30 6.64274702e+03 3.85123392e+03 -9.44154958e+02 31 -1.76083647e+04 1.05037925e+04 2.61034975e+04 32 -2.01366501e+02 -7.08722663e+02 1.08333120e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cl (Configuration in file "config-F-Cl.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1345.67043914 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 = 981.515699262 Forces: 1 -6.66883687e+01 -2.34459908e+02 -2.31425205e+02 2 3.22831901e+02 1.24177502e+02 -2.75168323e+02 3 -3.06616811e+02 -1.05465893e+02 4.01619451e+02 4 -2.38915452e+02 2.43159500e+01 4.95883151e+02 5 -3.86744573e+01 -1.69763803e+02 -5.25811538e+02 6 5.69801358e+02 1.83098353e+02 -3.43149899e+02 7 4.71618573e+01 -9.76204755e+01 7.98104076e+01 8 -4.03559261e+02 8.11089526e+01 3.97894094e+02 9 -6.08618571e+01 -1.96919681e+02 -1.86093423e+02 10 3.48248547e+03 2.02222033e+02 -2.01275144e+03 11 1.50861974e+02 -1.78287944e+02 1.16929898e+02 12 -3.50848428e+03 1.79899523e+02 2.07578550e+03 13 -8.19554736e+00 3.04681611e+01 -3.12373933e+01 14 -2.04878624e+01 9.20961713e+00 -3.76419969e+01 15 1.93155743e+02 8.67039038e+01 -2.17215255e+01 16 -2.29482244e+03 3.68851394e+02 -2.29361113e+03 17 -7.18532603e+01 1.37319560e+02 -2.60365333e+01 18 -7.96384666e+01 -1.68846519e+02 -2.39135262e+02 19 -5.37295110e+01 -4.86636593e+01 -1.91808148e+01 20 2.01176156e+02 -1.13929474e+02 4.64726930e+01 21 -5.97488802e+01 2.73146968e+01 4.72372151e+01 22 -1.78017163e+02 -2.16887951e+03 -2.48368899e+03 23 1.55407287e+01 -2.67950846e+00 2.76793546e+01 24 2.69964408e+03 -2.42090148e+03 4.81365564e+01 25 -1.26635513e+00 -3.13752418e+01 -9.45734419e+00 26 8.94692520e+01 -8.05245665e+01 -1.60310691e+01 27 -2.69347521e+03 2.51794836e+03 3.04933536e+02 28 -1.03793647e+01 -1.20881373e+01 6.46841195e+01 29 -1.20496335e+01 -1.30031667e+02 -2.71430964e+02 30 2.35829850e+03 -2.37463003e+02 2.20874873e+03 31 -2.77472972e+01 2.27966601e+03 2.46423820e+03 32 4.78445253e+00 1.45596452e+02 2.43519963e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cm (Configuration in file "config-F-Cm.xyz") ----------------------------------------------------------------------------------------------------- Energy = 345460.769672 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 = 398645.923617 Forces: 1 1.36801969e+04 4.01289579e+04 2.16920524e+04 2 2.04527488e+04 -2.05648533e+04 -1.70322854e+03 3 7.04665126e+03 -1.42648946e+04 -2.10769302e+04 4 1.48589469e+04 5.10196840e+03 1.17963360e+03 5 3.42050085e+02 -1.62975267e+04 1.85360402e+04 6 1.09496037e+04 -7.35446479e+03 -4.35627966e+04 7 2.77267481e+04 -8.86542034e+04 -2.04982816e+04 8 -1.63424633e+05 -8.96419415e+04 -2.46426285e+04 9 -3.77587632e+04 -5.74334484e+03 -1.89204214e+04 10 3.01607039e+04 5.35486443e+04 -7.12647202e+04 11 2.40834621e+05 -2.61499827e+05 3.73909050e+04 12 -2.72213397e+05 2.33833896e+05 6.41941826e+04 13 2.43818220e+04 -3.15765502e+04 -3.65012071e+04 14 -2.60772120e+04 -1.29435968e+04 1.12327165e+04 15 9.77547314e+04 1.40123584e+05 -1.40982380e+04 16 1.68780502e+04 2.14471757e+04 1.53746212e+04 17 -2.14350111e+05 -2.03676916e+05 4.62059067e+04 18 2.29358620e+05 2.57648760e+05 -2.23246551e+05 19 -8.38735020e+04 -9.03680216e+04 1.73463763e+05 20 -7.07918835e+04 -1.03345408e+05 1.35382154e+05 21 7.12572176e+04 -2.62567953e+04 -8.64753469e+04 22 1.61346997e+05 -9.22993501e+04 2.79784177e+04 23 -5.81459893e+04 -4.20631993e+03 4.18750892e+04 24 6.49754735e+04 7.24103786e+04 2.73429261e+04 25 -2.37456870e+04 6.84467768e+04 -9.59060008e+04 26 -1.13556274e+04 1.20221891e+04 4.06773078e+03 27 7.69590669e+04 6.65945162e+04 1.35568332e+04 28 1.01893003e+04 -2.86835618e+04 -3.38287031e+04 29 -1.63430550e+05 1.15120648e+05 3.01638983e+04 30 1.61804458e+03 -5.56877482e+02 -8.02275284e+03 31 1.02233678e+05 -9.49134979e+04 2.16190783e+04 32 -9.78379182e+04 1.06420457e+05 8.49185796e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cn (Configuration in file "config-F-Cn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 101.716591826 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 = 121.105722971 Forces: 1 -4.07261821e+00 1.17461641e+01 -5.63803505e+00 2 -4.17539370e+01 3.72704808e+01 -2.43345857e+00 3 1.99125632e+01 -3.19926341e+00 -3.35207770e+01 4 -1.00981911e+01 -3.58764170e+01 7.46191108e+00 5 3.38469204e+01 -3.59689301e+01 -1.07945421e-01 6 -1.63958957e+00 9.51267133e+00 -7.21746843e+00 7 5.63554268e+00 -6.21161255e+00 1.23973531e+01 8 9.12141754e+00 -3.55249966e+00 -9.65155396e+00 9 2.93258965e+00 -1.06576634e+00 -2.61070964e+01 10 9.85509900e+01 1.01000783e+01 -5.89959401e+01 11 2.50324171e+01 1.18204533e+01 2.91428861e+00 12 -9.48107123e+01 -3.02852133e+00 7.41496670e+01 13 -2.12241347e+01 -9.08587977e+01 -5.33294958e+01 14 2.97732514e+01 2.64964120e+01 -9.37949852e+00 15 -9.30873745e+00 1.33701135e+01 -5.72696425e+00 16 -9.68578031e+00 6.33147758e+01 6.09102149e+01 17 -2.72205621e+01 -4.52845743e+00 2.90527610e+01 18 -3.57675898e+01 -3.18867615e+01 -6.19141819e+01 19 -6.62106466e+01 4.70437219e+01 3.80664448e+01 20 1.15935657e+01 1.17888547e+01 4.58103979e+00 21 3.28558666e+01 1.40752384e+01 -6.21612406e+01 22 1.93187367e+01 -2.22492377e+01 1.20150925e+01 23 -1.06018646e+01 -8.70015226e+00 5.30535772e-01 24 3.17989057e+01 8.20304180e+00 3.71715272e+01 25 5.41416882e-01 2.15002381e+00 4.75210536e+00 26 -4.94824159e+01 -1.84393088e+01 -9.08253925e+01 27 -5.03018977e+00 3.50586506e+01 5.08467603e+01 28 1.32014942e+00 -1.22130901e-01 -6.77334368e-01 29 -1.19024493e+01 2.31824009e+01 -1.08948932e+00 30 -4.98434783e+00 1.52242219e+01 -2.10137743e+01 31 -2.36154421e+00 -2.17271409e+01 1.34698649e+01 32 8.39209777e+01 -5.29423054e+01 1.01470080e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Co (Configuration in file "config-F-Co.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6740.50160787 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 = 7350.97829907 Forces: 1 -1.18449568e+03 -1.60874714e+03 -1.09823348e+03 2 4.63177518e+03 9.48118397e+02 -3.50161623e+03 3 -1.80511280e+03 7.94921219e+02 4.04739845e+02 4 -3.63228669e+03 4.80068212e+02 5.51864706e+03 5 9.97958418e+02 6.86665002e+01 -1.27900959e+03 6 -1.05724332e+02 3.80900504e+02 -7.07457617e+02 7 2.65594455e+02 -8.36148737e+02 4.23851999e+02 8 -4.90700497e+02 3.81230916e+02 1.45937676e+02 9 -1.23156405e+02 7.32509581e+02 2.19421311e+02 10 -4.11994395e+02 7.01984104e+02 4.10464436e+02 11 -2.74160396e+03 -9.66633122e+03 -4.43665896e+03 12 -1.56943719e+03 1.06014158e+02 -1.08633038e+03 13 7.96030535e+02 -8.43140147e+02 2.36665225e+02 14 7.78210841e+00 -7.19645185e+01 3.75440019e+01 15 -1.82341724e+01 -1.23980869e+02 -8.48221762e+01 16 5.64766201e+03 4.05820735e+03 -4.92186389e+02 17 6.25480051e+01 -1.81961577e+02 -1.27213185e+02 18 -5.67110280e+03 5.64649618e+03 7.26153166e+02 19 1.15639765e+03 4.45667219e+02 -4.06867055e+02 20 -6.27955841e+03 -6.19812257e+03 1.76858439e+03 21 5.64581893e+03 -5.79742743e+03 -8.89550180e+02 22 -1.21023508e+02 4.10662990e+02 -1.56486195e+02 23 2.48117215e+02 -4.30074789e+02 2.81089232e+02 24 8.12852955e+01 2.56989852e+02 5.23421469e+02 25 -9.00923771e+02 4.10031993e+02 -1.45658848e+03 26 -8.63958311e+02 4.40697844e+03 6.40349333e+03 27 6.82767180e+03 5.86753724e+03 -6.98581188e+02 28 -9.98906638e+02 -6.00611617e+02 -4.03569833e+02 29 -3.84630637e+02 -2.60811809e+03 -2.60531759e+03 30 7.52215863e+02 2.37245635e+02 -6.14549267e+02 31 4.41956671e+02 -1.17283222e+02 8.81224306e+01 32 -2.59963937e+02 2.74968142e+03 2.85690223e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cr (Configuration in file "config-F-Cr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 18053.4940813 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 = 21689.8194883 Forces: 1 -3.41690017e+02 -7.09277700e+02 -1.74698872e+03 2 -5.72017367e+03 -3.35654388e+03 -1.48080310e+03 3 1.31800185e+04 -1.12972226e+04 -7.64442664e+02 4 -1.15835956e+04 1.16183114e+04 1.00892678e+03 5 -1.75029819e+03 -2.31523716e+03 -1.19582707e+03 6 1.91150930e+03 1.40996713e+03 4.84901193e+02 7 4.19663084e+03 2.99864497e+03 -3.34082960e+03 8 2.38281699e+03 -2.00187823e+03 5.53369087e+03 9 -4.36907695e+02 -1.18879114e+03 2.44153535e+03 10 4.83963338e+02 4.13521895e+02 7.59230485e+02 11 -1.23139646e+03 -6.74379013e+03 -1.10909206e+04 12 -3.64903356e+02 -7.95479232e+02 2.23254231e+02 13 3.70897921e+03 6.49600874e+03 -2.21148398e+03 14 8.13174367e+02 -1.65012740e+02 -5.51701764e+02 15 1.43450189e+02 1.03258940e+03 -1.06945770e+03 16 -2.06729039e+03 -2.22919174e+03 -5.15622720e+02 17 -8.34206187e+03 -1.50892065e+03 -6.20522728e+03 18 -5.60897036e+02 -1.55068973e+03 2.20760594e+03 19 8.29245079e+03 9.82034827e+02 6.11005400e+03 20 3.05931328e+02 -1.00030317e+02 -1.65792825e+02 21 -1.19064639e+04 3.24156800e+03 -9.63327804e+03 22 -5.54235294e+02 -6.59004763e+02 1.16790353e+03 23 1.10740501e+04 6.28572086e+02 1.17589160e+04 24 -8.58108846e+02 6.75690787e+02 -7.71940344e+02 25 -1.44681685e+03 -5.80114117e+03 -6.25383305e+03 26 -1.45219057e+04 2.42845995e+04 2.10577865e+03 27 -2.61390167e+03 -4.25382169e+02 1.04668656e+03 28 7.56848698e+01 6.47437089e+03 4.39926725e+03 29 1.77655926e+04 -1.50108097e+04 4.22555979e+03 30 1.92575468e+03 1.65396050e+01 -2.25641189e+03 31 -4.21715090e+02 -2.41293606e+03 1.97509536e+03 32 -1.53764543e+03 -2.00108017e+03 3.80615537e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cs (Configuration in file "config-F-Cs.xyz") ----------------------------------------------------------------------------------------------------- Energy = 5464033.19868 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 = 8139057.9164 Forces: 1 -4.14457313e+05 -1.22000501e+05 1.89753976e+05 2 1.48404359e+06 4.03379393e+05 -1.67611492e+06 3 -8.87557620e+06 -1.21300298e+07 7.76301625e+05 4 -1.38657572e+06 1.13286518e+05 1.88241515e+06 5 -1.91614874e+05 -2.33222468e+05 1.89500863e+04 6 1.96978275e+04 -1.35992593e+05 7.54921457e+05 7 5.77775333e+04 -4.07390752e+05 -3.46402331e+05 8 8.94463318e+06 1.21638762e+07 -1.12708414e+06 9 1.43618612e+05 4.41944802e+05 2.39078630e+05 10 -2.17197479e+04 4.66353309e+05 -5.46189225e+05 11 -9.65733343e+04 -8.31318466e+04 5.14696142e+05 12 6.55319299e+05 1.90878092e+05 3.38994919e+05 13 -1.55584078e+05 2.05868303e+05 2.62510591e+05 14 -5.25091442e+05 -5.70022373e+04 -3.66160108e+05 15 -6.72111138e+06 -9.34534851e+05 -5.82460303e+06 16 3.88813777e+06 -5.51476891e+05 -3.40743382e+06 17 1.38888172e+06 2.19461462e+05 -1.46332775e+06 18 -3.60088821e+05 -2.08663015e+06 -2.24633386e+06 19 1.00080145e+06 8.69527243e+04 -2.56523911e+05 20 3.41564981e+05 2.86220861e+05 -4.04788790e+05 21 1.07186541e+04 -3.15122678e+05 7.14700003e+05 22 1.21603880e+05 1.19720570e+05 2.08305986e+05 23 -1.81048602e+06 -1.73707080e+05 8.39263640e+05 24 -5.11113390e+05 -6.42228650e+05 -2.50981512e+05 25 6.95845817e+06 -5.73354750e+05 5.18964357e+06 26 -4.49175262e+06 6.70787062e+05 2.58592576e+06 27 -5.37301195e+05 1.82382755e+06 2.57616956e+06 28 9.82932877e+04 -9.02971672e+05 -1.73682198e+05 29 -4.60638492e+05 -7.43647667e+05 -2.21511932e+06 30 -4.27868080e+05 1.07943893e+06 8.13255558e+05 31 1.42440199e+06 5.53923108e+05 9.12379147e+05 32 4.49600762e+05 1.26652571e+06 1.48747911e+06 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cu (Configuration in file "config-F-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 17107.293401 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 = 18515.8168686 Forces: 1 -2.06317817e+00 1.65453281e+02 7.09462798e+01 2 -4.33033786e+03 1.16639939e+03 -3.13000510e+03 3 1.88224334e+02 -9.08282050e+02 -1.92733662e+03 4 -4.32989803e+02 -1.76388080e+04 9.53216069e+03 5 1.20703424e+02 -1.83686267e+03 -1.00047820e+03 6 8.15887150e+03 1.67350242e+03 -7.41247187e+03 7 1.22531893e+03 -2.05202970e+03 -2.76072325e+02 8 -6.34564418e+03 -6.33395644e+02 9.51265725e+03 9 -1.30267893e+03 9.34213034e+03 -1.68069389e+04 10 1.57740146e+03 2.50444683e+02 1.26119816e+03 11 6.52275914e+02 2.45039888e+03 -1.92819439e+03 12 6.24020327e+02 7.96884140e+03 4.63724300e+03 13 -1.18016821e+04 -1.04496970e+04 8.15371782e+02 14 1.23511233e+04 1.05551706e+04 -1.86521559e+02 15 1.10035286e+04 -9.18269909e+03 -1.21098713e+03 16 -9.04541723e+03 9.82956589e+03 2.35270887e+02 17 -3.60945349e+02 -6.70518042e+02 2.06814331e+02 18 2.52064312e+03 -2.57748643e+03 3.18377847e+03 19 -8.08973404e+03 -2.82126504e+01 6.83122450e+03 20 3.06763193e+02 -1.57642941e+02 2.90404902e+02 21 6.94928693e+03 -1.85235438e+03 -8.53785299e+03 22 4.66907362e+02 5.85681063e+02 1.53083225e+03 23 1.33224360e+03 -1.26170810e+03 4.93252261e+02 24 -6.33613508e+02 3.63667921e+03 1.90993079e+03 25 -1.12331073e+03 2.42589934e+03 1.78516413e+03 26 -2.69039024e+03 4.04916252e+02 1.68973901e+03 27 -8.03703650e+02 -6.70399714e+02 2.56839147e+02 28 -1.46803029e+03 -3.83004964e+01 -1.56407597e+03 29 -4.51521554e+02 -5.60123096e+03 -4.11094525e+03 30 1.26668514e+03 3.72150879e+02 7.83946869e+02 31 9.18976895e+02 -2.10295871e+02 4.69144483e+02 32 -7.80911404e+02 4.94269016e+03 2.59596109e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Db (Configuration in file "config-F-Db.xyz") ----------------------------------------------------------------------------------------------------- Energy = 86146.4802928 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 = 129513.51654 Forces: 1 7.28019485e+04 -9.97296291e+04 2.95802265e+04 2 1.29472193e+04 1.55496581e+04 6.88765557e+03 3 9.65959225e+03 2.24853520e+04 -9.92150200e+03 4 -9.12939088e+02 -1.04233084e+04 -9.83788011e+03 5 2.39773290e+04 2.49058260e+03 1.39392457e+04 6 -9.70364869e+04 7.05292602e+04 5.05564132e+03 7 1.22764604e+04 -1.15933649e+04 7.13288181e+02 8 -1.87203232e+04 1.58657916e+04 -5.01359886e+03 9 9.38749186e+02 -2.73118721e+03 1.41856114e+03 10 -5.28978249e+03 -1.06775150e+04 2.41982620e+03 11 -3.69568891e+03 -2.85253625e+03 -2.11887963e+03 12 -2.39580421e+04 -2.21075549e+04 -4.17143123e+03 13 -1.97211012e+04 -2.14708464e+04 -1.31423951e+04 14 1.61966635e+04 1.50056144e+04 -1.25821421e+04 15 8.95241510e+04 -1.00624192e+05 -2.16433910e+04 16 -8.69610376e+04 1.35226466e+05 -5.65549860e+04 17 4.09975558e+03 -1.02720086e+03 -3.88642254e+03 18 -2.02342704e+04 1.88516415e+04 -1.11337816e+04 19 -7.58674707e+03 -7.92847528e+03 -1.70729479e+04 20 6.41586144e+03 3.02981872e+04 -3.47669753e+04 21 2.48047054e+04 -1.66304799e+04 7.33226077e+03 22 -7.09028004e+01 1.56352504e+03 7.93684571e+03 23 -4.74832660e+02 -1.53019101e+03 -2.28758672e+02 24 1.12516434e+04 3.72474095e+03 1.10392470e+04 25 7.02983732e+03 1.12984259e+04 1.74365878e+04 26 -3.26929626e+04 4.03907372e+04 -2.27832327e+04 27 -1.88239493e+04 -3.04313997e+04 2.93045740e+04 28 -9.13234187e+02 -1.44596912e+03 -2.54000338e+03 29 -1.73346469e+02 -6.42124901e+04 4.95112177e+04 30 2.82434589e+04 1.33284819e+04 2.75477054e+04 31 1.04255915e+04 -4.14345592e+03 1.18754929e+04 32 6.67268024e+03 1.29513318e+04 5.39995220e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ds (Configuration in file "config-F-Ds.xyz") ----------------------------------------------------------------------------------------------------- Energy = 8973.09054757 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 = 10799.8744802 Forces: 1 -8.00313151e+02 -9.02872050e+02 1.87492544e+02 2 4.32914963e+02 1.08800558e+03 -6.66803233e+02 3 -1.35578470e+03 -7.47089639e+02 1.39014030e+03 4 -5.53372745e+03 -8.66882800e+03 3.61917571e+03 5 5.14387521e+02 2.04197198e+02 -1.17005212e+03 6 -2.02640115e+01 1.19234007e+03 1.97713515e+03 7 5.48717889e+01 7.07756439e+01 -2.05242037e+02 8 9.09578608e+02 5.48664794e+02 8.05136288e+02 9 -5.01535730e+03 4.70222817e+02 -8.38761848e+03 10 2.03469404e+03 2.57903334e+03 -3.96101741e+03 11 1.44003087e+04 2.51697118e+03 3.52075944e+03 12 -3.76394537e+03 2.72981004e+03 2.50540584e+03 13 -8.54123426e+02 7.32148643e+02 -1.23680676e+03 14 2.31513365e+03 -4.32246263e+00 -2.02828876e+03 15 -1.25465780e+03 -2.21627801e+02 1.81743435e+03 16 -1.99939477e+03 -5.55620814e+02 2.02955472e+03 17 -7.57494185e+02 3.82576144e+02 -2.56393340e+03 18 -2.93863253e+02 -4.65365098e+01 -3.99997243e+02 19 2.93045602e+03 8.66036483e+02 1.77312976e+03 20 -3.27979050e+02 2.86354448e+03 1.24051555e+03 21 -7.47000409e+02 -3.91640025e+02 -4.94875029e+02 22 2.56311325e+03 2.05038121e+03 -6.68591899e+03 23 4.87791779e+02 -4.67831278e+03 2.13202394e+03 24 -3.56024018e+03 1.08873398e+03 2.92970577e+03 25 -1.50482298e+02 -1.87853408e+02 3.78934669e+02 26 7.40492528e+03 -1.42760415e+03 -6.75749655e+03 27 -3.70745927e+02 3.15658125e+02 3.82989812e+02 28 -6.79651815e+03 -1.99111025e+03 7.56635609e+03 29 -7.64889046e+02 -5.71687274e+02 1.96955650e+02 30 -3.54351408e+02 1.82265834e+02 -3.97022750e+02 31 6.73519263e+02 6.37418792e+02 1.84726165e+02 32 -5.62981315e-01 -1.23679188e+02 3.17501025e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Dy (Configuration in file "config-F-Dy.xyz") ----------------------------------------------------------------------------------------------------- Energy = 538397.356509 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 = 670749.189675 Forces: 1 -5.72919330e+03 1.04462978e+03 1.02683306e+04 2 -1.28958913e+05 9.67121293e+04 -4.26719220e+04 3 -1.56012266e+05 -2.46203586e+04 9.13509002e+04 4 6.34699374e+04 -5.77828486e+05 4.94117854e+05 5 1.62262189e+05 -1.21847766e+05 -1.20543715e+05 6 -5.45280349e+03 1.49531886e+04 1.58133288e+04 7 8.12948483e+02 -1.73080531e+04 -2.76571987e+04 8 1.52463144e+05 -1.35018063e+05 2.80519555e+04 9 -7.62335550e+04 5.61330966e+05 -5.11818611e+05 10 1.23028471e+04 5.46649477e+03 1.64228566e+04 11 -1.55361966e+05 1.24248078e+05 8.71534404e+03 12 -2.61837910e+02 1.72483406e+04 1.25836972e+04 13 4.71495238e+04 1.99499969e+05 2.68135426e+05 14 1.54886692e+05 2.93373356e+04 1.60560276e+05 15 2.36846697e+04 -3.17184535e+04 -2.47914809e+04 16 1.83809907e+04 4.62807573e+04 -8.83985743e+03 17 9.26564638e+03 -7.71409042e+03 -9.92994835e+02 18 2.08115148e+04 1.17980757e+05 -1.12971100e+05 19 8.16704545e+03 -1.28202491e+05 1.17646188e+05 20 -3.86294846e+04 -1.43285871e+05 2.66631145e+05 21 5.55457288e+04 -3.74896005e+03 5.57278949e+04 22 -9.60253291e+03 -1.24561402e+04 -8.62339822e+03 23 -8.05027570e+03 -9.48730092e+03 -1.36545228e+04 24 -7.28504753e+03 -1.92566576e+05 -2.62115338e+05 25 5.58372695e+03 1.34134968e+05 -2.80098947e+05 26 -8.33361479e+03 1.67877107e+04 -1.46259375e+04 27 4.16040105e+05 -3.65502162e+05 -4.50373671e+04 28 -3.98755042e+05 3.72275924e+05 6.31690021e+04 29 -4.35967464e+05 -2.18803068e+05 -2.38888808e+05 30 1.71258717e+05 2.22124542e+05 -8.69137123e+04 31 3.12389540e+05 -5.92234435e+04 2.29325963e+05 32 -1.99840971e+05 8.99054919e+04 -3.82752526e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Er (Configuration in file "config-F-Er.xyz") ----------------------------------------------------------------------------------------------------- Energy = 360461.231392 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 = 477697.33548 Forces: 1 7.01953441e+03 -3.50474874e+03 -4.23150681e+03 2 -5.38811875e+04 2.76874107e+04 -5.35436370e+04 3 1.31058181e+04 -5.78881824e+04 3.67744053e+03 4 -3.07532081e+04 5.18222910e+04 -2.32512020e+04 5 -1.54821081e+04 -3.44490429e+04 -3.26426965e+04 6 3.03238411e+03 7.31286987e+04 -4.21027297e+04 7 1.95401936e+04 -4.82480406e+04 8.75510033e+04 8 6.06004925e+04 2.37667213e+04 1.85105269e+04 9 1.63003010e+05 -6.88361924e+04 -1.06587562e+05 10 4.04828038e+04 2.45124120e+03 1.65781852e+04 11 4.79479312e+05 -5.39513505e+05 -1.97101599e+04 12 -4.87177220e+05 5.80977501e+05 -2.52696396e+04 13 -5.77415519e+04 -3.78930960e+04 -7.87069690e+03 14 -3.35906025e+04 1.69611383e+05 -1.18831578e+05 15 -1.03282355e+05 -8.52908986e+04 2.18973588e+05 16 1.03428954e+04 1.00298574e+05 -8.70624044e+04 17 -3.75841629e+03 -2.41075237e+04 1.07315820e+04 18 -1.13459750e+04 4.48983977e+03 -7.26646431e+03 19 -9.27337105e+04 2.88741729e+04 5.56536814e+04 20 -3.77756360e+04 -2.01416084e+04 2.93212567e+04 21 5.47442024e+04 -1.06626289e+05 -1.79578142e+05 22 4.72840013e+03 3.94943434e+03 -6.29628666e+03 23 7.87294864e+03 6.49200529e+04 5.88639915e+04 24 5.75107022e+04 1.20332814e+05 1.18061560e+05 25 -2.28961615e+04 -1.53149012e+04 2.17790559e+04 26 -9.99549551e+04 -1.17185123e+04 -1.20431751e+05 27 -1.12639804e+04 5.74692915e+04 2.70943660e+04 28 -4.07669141e+04 -3.94964280e+03 7.39889989e+03 29 5.80668674e+04 -1.21425996e+05 9.81984987e+04 30 4.95029442e+03 -8.63294518e+04 -7.43461929e+04 31 -4.12761980e+03 -1.72021565e+03 -5.88806576e+03 32 1.22051743e+05 -4.28215788e+04 1.42517079e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = Es (Configuration in file "config-F-Es.xyz") ----------------------------------------------------------------------------------------------------- Energy = 47087.3950262 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 = 63317.0280749 Forces: 1 -1.20198307e+03 1.14208297e+03 6.12109664e+02 2 -5.86323378e+03 -5.50655375e+03 -1.98155166e+02 3 1.76606187e+03 -5.47917484e+03 -1.21420718e+04 4 -1.78559785e+03 -4.76553474e+03 2.77604287e+03 5 -1.56094332e+04 4.51578403e+03 -8.30208223e+03 6 2.87679630e+04 -2.71600932e+04 -9.29863944e+03 7 1.46678619e+04 1.21063313e+03 1.08175787e+04 8 -7.01023776e+03 4.28882621e+03 2.57006556e+03 9 -2.96476477e+03 2.38126269e+03 -1.91103899e+03 10 3.00472998e+02 7.95693619e+02 1.34480533e+03 11 1.32220601e+04 -1.11711712e+03 -1.18610293e+04 12 -2.71266428e+03 7.17426485e+03 -6.65265824e+03 13 -3.91604392e+04 3.00506237e+04 -1.09709254e+04 14 6.30962962e+03 -1.13175238e+04 -4.85449792e+03 15 1.64735157e+04 4.86886412e+03 2.19142744e+04 16 2.88045525e+03 -4.86900156e+03 -2.34251765e+03 17 -7.08814199e+03 3.39006964e+03 -1.29266027e+03 18 3.06698744e+03 1.04928255e+04 6.04294322e+03 19 -1.53828044e+04 3.68647019e+03 6.12118342e+03 20 7.70266120e+03 -2.52423334e+03 6.99043553e+03 21 3.91717246e+03 -7.64746857e+03 -1.00538946e+04 22 -4.54564108e+03 -5.40231458e+02 -6.89686072e+03 23 1.14214402e+03 -2.53122396e+03 1.71911603e+03 24 6.12568493e+03 2.21992510e+04 4.50728093e+03 25 -1.18188162e+04 -5.30519414e+03 1.11271683e+04 26 -8.15343247e+03 3.62052618e+04 -3.59499182e+04 27 -2.88516564e+03 -3.26836356e+04 3.22060327e+04 28 -6.89422655e+03 -3.81347349e+03 1.05765594e+04 29 1.47619498e+04 -1.28330180e+04 -3.90584486e+03 30 -7.42447747e+02 4.14668618e+03 -2.65190565e+03 31 -3.58009394e+03 1.82597946e+03 2.96576001e+03 32 1.62945037e+04 -1.02811016e+04 6.99334435e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Eu (Configuration in file "config-F-Eu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 548312.72569 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 = 659208.258876 Forces: 1 -4.53661041e+04 3.55079044e+04 -6.75309598e+04 2 8.08032590e+03 -3.49107245e+04 4.87435776e+04 3 1.16562379e+05 8.87232283e+04 5.59158403e+04 4 9.31635324e+03 4.36312311e+03 -1.14600646e+04 5 -9.77010100e+03 -2.99128019e+05 -1.78080593e+05 6 1.31268898e+05 -3.04472060e+05 -3.90189981e+05 7 2.88855411e+04 -7.91716733e+04 -8.38352201e+04 8 -2.21741478e+05 1.01736371e+05 2.45275396e+05 9 -6.83709258e+03 -9.48225357e+03 -4.04084146e+03 10 -1.59856896e+05 1.55573734e+05 1.02301943e+04 11 -4.07426972e+05 -3.06661593e+05 -1.05834530e+05 12 -5.49812266e+04 -1.08458331e+05 3.65838921e+04 13 1.94049898e+05 -1.65865031e+05 7.12854145e+04 14 -4.01233606e+04 1.31234157e+04 -9.39011562e+03 15 8.28203770e+04 5.00677752e+05 3.32297242e+05 16 3.07524161e+05 2.91657267e+05 -1.06022290e+05 17 -7.16731097e+04 3.04800068e+02 -7.10989049e+04 18 -4.84684481e+04 -6.97331197e+03 -1.07918520e+05 19 4.39775435e+04 -5.32356822e+04 7.29222177e+04 20 -2.65170958e+04 9.10126481e+03 5.25305384e+03 21 -1.88747687e+04 -6.61534635e+03 1.29853076e+04 22 -1.45151962e+04 7.86970630e+04 8.93959507e+04 23 1.77753655e+03 1.36582489e+03 -1.13870511e+04 24 9.88434846e+04 -4.78108890e+03 7.64711244e+04 25 -4.72071975e+05 -6.08989375e+05 1.53106638e+05 26 4.42296217e+05 6.48130464e+05 -1.04737165e+05 27 -3.86663209e+04 1.05665247e+04 -6.10326688e+04 28 1.55525920e+04 1.68543313e+04 3.38585768e+04 29 1.54797522e+05 -2.40947875e+04 1.44737482e+05 30 9.26652320e+03 7.93829405e+04 -1.24325061e+05 31 6.72181927e+04 -1.63541729e+05 8.88339068e+04 32 -7.53474003e+04 1.40614996e+05 -4.10118483e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = F (Configuration in file "config-F-F.xyz") ----------------------------------------------------------------------------------------------------- Energy = -11.7118812494 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 = -20.3169121827 Forces: 1 -5.29360775e-01 3.02727284e-01 1.96317226e+00 2 -3.75647446e-01 6.18248209e-01 -2.90707994e-01 3 -1.82166556e-01 -9.52514608e-01 -5.73826442e-01 4 -5.85023944e-01 -1.15477431e+00 -1.20739413e+00 5 -4.05352571e-01 -1.92856313e-01 4.60455237e-01 6 9.26480080e-01 -8.51691979e-01 5.60412686e-01 7 9.52387596e-01 -6.23555199e-02 -1.20567289e+00 8 -2.93109315e-01 -5.01726521e-01 4.56303945e-01 9 4.33026024e-01 1.93068466e-01 -3.82038873e-01 10 -3.76066941e-01 5.52471984e-01 4.33061641e-01 11 -1.08825358e+00 8.61351953e-01 1.82752998e+00 12 5.26806204e-02 6.97324874e-01 -8.21260753e-01 13 -3.85079554e-01 4.22745388e-03 -3.07416241e-01 14 8.69965980e-01 6.31794995e-01 9.55796694e-01 15 -2.02746652e-01 1.86074587e+00 1.97115832e+00 16 -1.23001565e+00 5.34228870e-01 4.98874978e-01 17 -9.94524874e-01 6.68971248e-01 6.56330209e-01 18 2.24891216e-01 7.04208550e-01 1.92880602e-02 19 5.29141797e-01 -5.09316358e-01 -1.08024327e-01 20 -5.28450713e-03 1.21628762e-01 -3.94624705e-01 21 -3.94034519e-01 1.87568024e-01 -8.85818112e-03 22 6.09697260e-01 -8.03427055e-01 1.16342102e+00 23 6.04801250e-01 1.05209060e+00 -1.34155493e+00 24 3.10655031e-01 -5.06881150e-01 -4.88444012e-01 25 1.60614988e+00 3.65657512e-01 -6.82021494e-01 26 2.04764574e-01 -9.17107763e-01 -1.07819504e+00 27 -6.74476183e-01 -3.36538317e-01 -3.93804312e-01 28 1.72989443e-01 -6.64173752e-01 2.44463651e-01 29 8.88857481e-01 3.79852414e-01 2.84426856e-01 30 5.47565001e-02 -2.60811725e+00 -1.13524412e+00 31 -2.54858641e-01 1.92890363e-01 -1.03709418e+00 32 -4.65243031e-01 1.32423462e-01 -3.85129016e-02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Fe (Configuration in file "config-F-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 7644.53619216 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 = 8735.02453881 Forces: 1 9.52757314e+01 1.71376575e+01 -6.86149158e+02 2 -2.66661166e+02 -4.07363242e+03 -3.13048346e+03 3 5.56337523e+02 1.54257501e+02 2.29180496e+02 4 5.65170372e+01 3.80067422e+02 -3.42579066e+02 5 -5.12171224e+03 -5.40499076e+03 -2.47168720e+02 6 5.12338259e+03 5.44087011e+03 1.16558968e+01 7 -4.79968997e+02 8.04702728e+02 -5.51850740e+02 8 7.98606448e+02 -4.22491772e+03 3.66107583e+03 9 -3.76785933e+02 3.85025148e+02 -1.44480834e+02 10 1.76142394e+02 1.05962536e+02 -6.71395627e+02 11 -1.62607904e+03 4.01027580e+03 3.77610343e+03 12 -4.14043395e+03 8.19022475e+02 -3.20186910e+03 13 -6.39763412e+01 2.85130286e+03 -4.26022676e+03 14 3.51720371e+01 2.12099069e+03 1.81479825e+02 15 1.42905057e+03 -4.66521416e+02 1.44462047e+03 16 4.05469622e+03 2.16009478e+03 -4.70656453e+03 17 -1.04762128e+03 -6.63018243e+02 -2.09438161e+03 18 1.74616062e+02 1.82606985e+02 9.19506629e+01 19 1.99963017e+03 -8.34642179e+02 1.15177030e+03 20 -9.38623121e+02 1.79043559e+03 6.61262916e+02 21 -3.82926459e+03 -5.00180699e+02 -4.56898733e+03 22 -1.39166606e+02 1.75048843e+02 7.45792335e+01 23 3.87284352e+03 -1.34073792e+03 3.40911863e+03 24 -4.73805007e+02 7.66669607e+02 9.46073802e+02 25 -9.81383619e+02 -9.47190944e+02 3.14052651e+02 26 8.40393975e+02 5.72070357e+02 4.61894004e+03 27 -4.74352074e+02 4.91109835e+01 4.49170947e+02 28 -4.05883062e+01 -9.06235810e+02 5.56898093e+02 29 8.71360147e+02 -2.38321455e+03 2.06305107e+03 30 -5.68123035e+02 -1.08850109e+03 1.75753593e+03 31 4.11688344e+02 -2.27814226e+02 -9.35894974e+02 32 7.28325317e+01 2.75945913e+02 1.43511679e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Fl (Configuration in file "config-F-Fl.xyz") ----------------------------------------------------------------------------------------------------- Energy = 9216.45060815 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 = 14709.78549 Forces: 1 -1.01921605e+03 8.35948412e+02 3.58917814e+02 2 2.01310755e+03 -1.94509003e+03 -9.48885649e+02 3 -1.34152908e+03 1.84426036e+02 1.19812920e+03 4 -4.94303853e+02 2.13574446e+03 -1.40408159e+03 5 -5.75901176e+03 3.17040037e+03 -7.87322277e+03 6 2.08657057e+03 -1.21541260e+03 -1.69397207e+03 7 1.63146890e+04 1.58768840e+04 8.11979438e+03 8 -5.08474347e+03 -7.21077490e+03 3.10495014e+03 9 -3.30484539e+03 -2.05115050e+03 5.02933793e+02 10 3.86835699e+03 2.56320142e+03 1.73746246e+03 11 -1.45831202e+02 6.62852267e+02 2.38137269e+02 12 3.63092982e+02 -1.48797774e+02 -2.86850895e+02 13 -1.09531130e+03 4.99686406e+03 -4.71553640e+02 14 4.56958030e+03 -5.45357717e+03 -6.73563006e+03 15 5.42396190e+03 5.32287758e+03 3.11862357e+02 16 -1.36975310e+04 -1.43196261e+04 4.54139912e+03 17 -7.08519278e+01 -2.47910690e+03 2.44754776e+03 18 7.58602133e+01 -4.87617866e+02 -6.35032441e+02 19 -4.41264056e+02 6.40501300e+02 -7.77442208e+01 20 4.10662166e+01 2.80892958e+02 -2.85945417e+02 21 -4.86876260e+02 4.24633740e+02 7.84333220e+02 22 9.20321734e+02 -1.49200370e+03 6.45939812e+02 23 -3.08238406e+02 -6.45658900e+01 -5.20273377e+02 24 2.14984941e+02 -2.50103100e+03 -2.02394132e+03 25 -2.99343578e+03 -1.30109361e+03 -3.53100738e+03 26 5.22304275e+02 1.33386984e+03 -1.37683049e+03 27 3.47676642e+03 -2.52717061e+03 2.35474266e+03 28 -3.55107542e+03 3.39702072e+03 -3.19594998e+02 29 -2.06590784e+03 1.08852835e+03 1.37131312e+03 30 3.78335814e+02 2.02241274e+02 1.18611913e+02 31 6.95863329e+02 6.50079095e+02 -4.07561033e+02 32 8.95110562e+02 -5.69947180e+02 7.56052317e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Fm (Configuration in file "config-F-Fm.xyz") ----------------------------------------------------------------------------------------------------- Energy = 77712.7550611 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 = 96700.8940526 Forces: 1 -1.52515867e+04 -1.69588287e+04 5.25830048e+03 2 1.32855788e+04 1.43207792e+04 5.89399198e+03 3 -8.12581926e+03 -1.72968624e+04 -1.34080785e+04 4 -3.03675880e+04 -3.79405563e+04 -6.91802051e+03 5 -9.29561943e+03 -6.80685124e+03 1.15998132e+03 6 7.84597472e+03 1.63049310e+04 -2.36946018e+03 7 3.67549681e+03 -1.02523603e+04 9.46763900e+03 8 1.93733692e+04 1.37781406e+04 -1.78537239e+04 9 4.91287796e+03 -3.84624767e+03 -1.75499348e+03 10 -1.50372718e+04 7.15687226e+03 7.76724354e+03 11 3.76729663e+04 3.36873110e+04 -1.48368495e+03 12 1.09483930e+03 2.62877827e+03 6.10076310e+02 13 9.11872870e+03 -1.12815361e+04 3.86237837e+03 14 -3.81079838e+03 3.84502949e+03 -2.15260191e+03 15 -7.77402264e+03 8.97919011e+04 -1.27759128e+05 16 1.68784204e+04 6.40147157e+03 -1.19599626e+04 17 -2.25262564e+04 -1.74229402e+04 4.73240042e+03 18 -6.96390739e+03 3.35999462e+04 1.58825121e+04 19 -3.86328600e+03 6.45837985e+03 -2.81675451e+03 20 -2.12029636e+03 -4.46374885e+03 3.54476882e+03 21 1.71715335e+04 -1.40480090e+04 5.06284675e+03 22 -6.42483643e+02 -8.67043758e+04 1.28147773e+05 23 4.88954218e+03 -7.11959452e+03 -5.92908439e+03 24 -8.73605235e+03 3.91406072e+03 1.65727057e+03 25 -2.50180961e+03 8.32765715e+03 -1.07398428e+04 26 -6.20900467e+04 5.49124782e+04 -7.61811151e+02 27 4.45176606e+03 7.79989138e+02 2.53897499e+03 28 1.55001799e+03 2.17819330e+02 1.01473377e+03 29 4.67487541e+04 -6.05948284e+04 1.65395603e+04 30 -4.58524568e+03 -5.86114009e+02 -2.93233445e+03 31 8.80278518e+02 7.27305156e+03 5.12337374e+03 32 1.41419459e+04 -8.07574307e+03 -9.42434383e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Fr (Configuration in file "config-F-Fr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 7957263.53056 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 = 13965908.7043 Forces: 1 3.72430914e+06 -2.27971940e+06 1.42872885e+06 2 1.95724790e+06 -7.00544480e+05 -8.77285493e+05 3 -2.61462175e+06 -7.43673253e+05 3.24825520e+06 4 -1.67143961e+06 -8.12568632e+05 1.09701302e+06 5 2.42517579e+06 -1.49076042e+06 -4.57899619e+06 6 -5.33706680e+06 1.14389689e+07 8.24518099e+06 7 -1.09207905e+07 -3.94128794e+06 -9.51352589e+06 8 1.02777769e+06 1.92755106e+06 1.73636624e+06 9 -1.28484886e+06 1.12100194e+06 -2.05973960e+05 10 -1.49794981e+05 -7.72381535e+05 6.68565256e+05 11 1.32421834e+06 9.28623332e+05 -5.03752615e+05 12 6.94147024e+05 -7.64320629e+05 -2.02148547e+05 13 -3.68085206e+06 -6.00945508e+06 1.25046038e+06 14 4.72775062e+06 4.39930622e+06 3.94901736e+05 15 -1.11499372e+05 -1.66866464e+05 -1.88429365e+05 16 -5.98589475e+05 3.55538707e+05 4.84375520e+05 17 9.51777315e+06 3.23327046e+06 8.38428269e+06 18 4.23240460e+06 -6.27349607e+05 -3.36707784e+06 19 -3.16580814e+05 4.15681957e+05 -7.81618698e+05 20 -2.65834365e+06 4.41733754e+05 4.63846950e+06 21 1.61565522e+05 -1.72882577e+06 -1.56589429e+06 22 1.58487741e+05 -2.14989266e+06 -2.19574339e+06 23 1.09191798e+06 -9.49997908e+06 -9.77325461e+06 24 -1.99780843e+05 1.70514863e+06 1.47503312e+06 25 -3.86499999e+06 1.03035763e+06 -2.70535619e+06 26 -5.01727959e+06 4.06025280e+06 -4.15464950e+05 27 2.91428926e+06 4.70083128e+05 3.54616042e+06 28 2.46049776e+05 2.00214587e+05 -3.72567268e+04 29 3.44293964e+06 -4.75627046e+06 -3.02687406e+05 30 1.43838086e+06 1.45794906e+06 -2.43450491e+05 31 1.75437627e+05 1.45724213e+06 2.40954221e+06 32 -8.33384399e+05 1.80097107e+06 -1.54941849e+06 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ga (Configuration in file "config-F-Ga.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1616.98497227 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 = 1991.64112542 Forces: 1 -3.99113004e+02 -1.49773411e+03 -1.29413215e+03 2 1.85647546e+03 6.58597811e+02 -1.43261704e+03 3 -1.68507481e+02 -2.60217490e+02 5.94043737e+02 4 -1.54663251e+03 1.02838579e+03 2.61490444e+03 5 -3.99162207e+02 -7.54511040e+02 6.84694173e+01 6 1.50801825e+03 6.38732556e+02 9.63592086e+02 7 -1.98417142e+00 -2.49819041e+01 6.55633685e+01 8 -1.72347989e+02 2.01344675e+02 4.33709723e+02 9 2.23479887e+02 1.29064994e+02 6.09694988e+02 10 -4.22345880e+01 -3.22012729e+01 -1.27217994e+01 11 -1.77334054e+02 2.30954118e+02 -3.66035721e+02 12 6.21212748e+01 4.16861899e+01 -6.67488436e+01 13 5.68339248e+01 5.29391314e+01 -2.99921821e+01 14 3.54582050e+01 9.19024064e+01 5.14656814e+01 15 1.42432384e+02 -2.03907899e+02 -3.10290386e+01 16 -2.83278136e+02 6.77948389e+02 -7.84277998e+02 17 -1.73881441e+01 2.52978287e+01 4.36732714e+00 18 -5.73457344e+02 -1.13328039e+03 2.44934805e+02 19 -4.07327903e+02 -1.57739783e+02 -2.17287521e+02 20 -2.06363175e+02 -3.43187718e+02 -1.70494469e+02 21 -2.24437715e+02 -2.33180096e+02 -6.46493170e+01 22 4.18075591e+02 4.81655501e+02 -3.35245079e+02 23 6.28942328e+02 -7.53489106e+02 -3.28784669e+02 24 -9.85885650e+02 8.43593539e+02 -9.73916873e+02 25 -3.69491709e+02 -3.63238727e+01 -4.47630337e+02 26 -5.15410160e+02 4.15407233e+01 -4.43224802e+02 27 6.64873107e+02 1.76633200e+02 2.73053253e+02 28 -1.59043616e+01 7.19183767e+01 5.21785509e+01 29 6.26463487e+02 1.90796723e+02 6.16938168e+02 30 3.63425599e+02 1.58093307e+01 3.16626866e+02 31 -4.14336350e+02 -8.14138802e+01 -3.54594539e+02 32 3.33997155e+02 -8.66327156e+01 4.43839971e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Gd (Configuration in file "config-F-Gd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1342199.03902 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 = 2224274.76862 Forces: 1 -6.19083919e+05 -3.56828922e+05 -1.38252545e+05 2 4.26356824e+05 4.00187007e+05 7.65879466e+02 3 2.51031929e+04 5.11482644e+05 6.89703843e+05 4 -3.46013991e+04 -1.29130986e+05 -2.76790546e+05 5 -3.38076621e+05 3.17956554e+05 -2.78999519e+05 6 7.71606389e+04 -7.45789233e+04 -1.27543349e+05 7 4.64055961e+05 -2.29083872e+05 2.49146767e+05 8 -7.67899082e+05 2.44867912e+05 -2.97187707e+05 9 -1.08781364e+05 7.00028709e+04 -1.62644755e+05 10 1.54172562e+05 -6.86131915e+05 -5.32955173e+05 11 2.10158719e+05 1.44134135e+05 1.33327176e+05 12 -6.45577705e+04 -2.50748417e+05 -1.03485466e+05 13 -8.16084559e+04 2.75361629e+04 -1.33493850e+05 14 3.30613348e+05 -2.12741775e+05 -1.98376761e+05 15 5.66817663e+05 -4.37622434e+05 -1.74022431e+05 16 -8.63251622e+05 5.24350826e+05 -4.07187912e+05 17 -3.56106657e+04 3.90215068e+04 2.41510705e+05 18 -3.59377416e+04 3.79933960e+04 -1.41504967e+05 19 -2.49569562e+05 -2.19027624e+05 2.85336000e+05 20 -1.15566485e+05 1.28977421e+05 -6.64548711e+04 21 5.37730642e+05 1.25939136e+06 -8.04351039e+05 22 2.10427730e+05 1.63560583e+04 4.63380192e+05 23 1.85376025e+05 -1.96869160e+04 5.33490004e+04 24 2.73297990e+05 4.35670264e+05 2.10605626e+05 25 9.21560276e+04 2.50758722e+05 1.77982274e+05 26 -8.68560392e+05 -8.73564680e+05 -1.85334871e+05 27 -4.40435204e+04 -5.86199969e+04 5.88857857e+04 28 8.80208257e+05 6.31138800e+05 9.83542498e+04 29 -2.78298141e+05 -3.91578592e+05 2.88827674e+05 30 6.75148277e+05 1.52529910e+05 3.67575854e+05 31 -6.79435335e+05 -8.38713311e+05 4.90573209e+03 32 7.60982165e+04 -4.14297188e+05 7.04929003e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ge (Configuration in file "config-F-Ge.xyz") ----------------------------------------------------------------------------------------------------- Energy = 3514.44020457 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 = 4559.13719325 Forces: 1 1.55900443e+03 -6.19730633e+02 -2.31238512e+03 2 -2.65139619e+02 1.19505110e+02 -5.45159282e+01 3 7.72162126e+01 7.28432205e+01 -1.43012431e+02 4 1.76648094e+02 3.52167016e+03 -1.69913044e+03 5 -4.82588886e+02 3.54690456e+02 -8.55519518e+02 6 4.37398310e+02 1.90004972e+02 7.59581105e+02 7 -1.03353937e+03 -3.00408833e+02 1.75297372e+03 8 3.13051409e+02 -1.03111544e+03 1.45455930e+03 9 -4.22177638e+02 -1.16664193e+03 -5.71615668e+02 10 -2.48587490e+02 8.12628957e+02 -2.53874863e+01 11 4.85748766e+02 -4.23398247e+02 -9.02610088e+02 12 2.65267022e+02 1.23815583e+03 5.17570559e+02 13 2.58573471e+02 6.24813372e+02 -1.26931490e+03 14 -6.89390478e+02 -1.87166100e+02 9.67449329e+02 15 -1.28839796e+03 -3.83147835e+02 -6.53367072e+02 16 4.32943538e+02 -6.07456780e+02 3.59488945e+02 17 -4.41227037e+02 -2.49573306e+03 2.83478586e+03 18 9.11080915e+02 -1.09620266e+03 4.66048205e+02 19 -1.49099605e+02 1.36404785e+02 -4.46133339e+00 20 4.28974695e+02 -6.10853886e+01 2.45915613e+02 21 1.75658357e+02 1.72782793e+02 2.54515344e+02 22 7.25608365e+03 2.84342308e+02 -8.81347877e+03 23 -3.82405251e+01 1.83396470e+02 -2.70945953e+02 24 -8.26931085e+03 -2.14749912e+02 7.79296082e+03 25 -4.24299266e+02 3.78573363e+02 8.36700992e+02 26 -1.09615018e+02 6.94666310e+02 7.05846137e+02 27 -4.29862113e+02 -3.28775613e+02 5.46039812e+01 28 1.86275197e+03 1.14306983e+03 -3.06661070e+02 29 3.50713937e+02 -2.88754779e+02 -7.99818903e+02 30 -5.01041508e+02 2.03969675e+03 -2.14285466e+03 31 -3.75267863e+02 -3.09515301e+03 1.74119664e+03 32 1.76670452e+02 3.32275535e+02 8.08828131e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = H (Configuration in file "config-F-H.xyz") ----------------------------------------------------------------------------------------------------- Energy = -0.372789553532 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 = -0.559813562441 Forces: 1 -6.98884655e-03 -6.57742820e-02 6.77169704e-02 2 6.35070885e-02 1.53851384e-02 5.75668649e-03 3 -7.74864327e-02 -5.09808895e-02 -8.40235388e-03 4 -3.67553615e-02 7.40085737e-02 3.38252686e-02 5 7.27465709e-02 1.01948598e-01 2.76732419e-04 6 -1.31455863e-01 -5.24444468e-02 5.18637730e-02 7 -2.99107656e-02 2.33188395e-02 -2.69159965e-02 8 6.30915365e-02 3.54496439e-02 -8.01804762e-02 9 -2.48489542e-03 4.60674554e-02 1.59393850e-02 10 -2.44409383e-02 2.27138259e-02 1.07858649e-02 11 -3.05813173e-02 -9.36047130e-02 6.76100612e-02 12 5.33317971e-02 6.55758358e-02 -4.07655374e-02 13 4.05256605e-02 -5.00331083e-02 3.89265861e-02 14 2.70301243e-02 -2.06414630e-02 -3.21318278e-02 15 -1.03883076e-02 -9.62969930e-02 2.17399698e-02 16 3.63076898e-02 1.34507977e-02 -1.87666701e-02 17 2.98735435e-02 -5.00222468e-02 2.81517507e-02 18 1.00817266e-02 8.24935897e-02 -7.79482245e-02 19 3.75810214e-02 -1.53672378e-02 1.57697605e-02 20 -1.56685488e-02 -3.04943425e-02 -4.11969769e-02 21 4.46322470e-02 3.61246986e-02 2.09000959e-02 22 -4.84473483e-02 2.49352075e-02 -1.57742330e-02 23 -1.43521339e-02 4.16523539e-04 5.34874671e-02 24 3.42046490e-02 -9.00428091e-03 -8.68729156e-03 25 2.54659440e-02 -2.34336533e-02 -6.38523902e-02 26 -9.66864280e-02 1.24837493e-02 3.43992869e-02 27 1.04075075e-02 -1.76752383e-02 5.30733992e-03 28 1.34795449e-02 2.56085081e-02 -5.95910011e-02 29 2.76128381e-02 1.11116237e-02 4.75003214e-02 30 -7.59775335e-02 -1.60510375e-02 5.06326944e-02 31 -7.66181428e-02 4.17843465e-02 -1.06292206e-02 32 8.83633732e-02 -4.10530219e-02 -8.57478150e-02 MONOATOMIC STRUCTURE (pbc=False)-- Species = He (Configuration in file "config-F-He.xyz") ----------------------------------------------------------------------------------------------------- Energy = 23222.9716547 Forces: 1 -2.03708711e-01 -1.07018406e+00 -5.79038119e-01 2 9.17361640e+00 -2.61724589e+01 -1.94874550e+01 3 -1.78492153e+00 6.43195619e-01 -2.75736588e+00 4 -2.34155942e+03 -3.30617957e+03 -1.49368941e+04 5 -4.25456428e-03 6.88368784e-03 8.41626185e-03 6 -1.95452704e+02 -1.89162954e+02 -5.91229286e+02 7 -7.36418112e-03 8.14392817e-03 3.37381692e-04 8 6.82393199e+00 -2.62937590e+01 -5.20161131e+00 9 -6.74520157e+05 -5.11313333e+05 3.25083109e+05 10 6.74233563e+05 5.11697569e+05 -3.25527114e+05 11 -8.65398634e+05 3.60248312e+05 1.28169168e+05 12 4.82845023e-03 -4.11045208e-03 4.78338540e-03 13 2.72511459e+02 -3.66408254e+02 4.44267128e+02 14 -4.29711273e+01 2.73813030e+01 -2.33748862e+01 15 6.90093578e+01 1.91367063e+01 -4.75899732e+01 16 -5.13027540e-03 -1.75884424e-02 1.38228898e-03 17 -6.87852615e+00 -6.51389908e+00 -2.06326987e+00 18 3.05517803e+04 -1.65378948e+04 5.34499059e+03 19 6.93625078e+01 1.90431438e+02 -1.67235806e+02 20 -6.48949135e+01 -1.86782277e+02 1.73304726e+02 21 8.05979007e-03 -1.69795769e-01 -1.06202132e-01 22 1.38002938e+01 -8.28746274e+00 1.17198252e+01 23 1.27313526e-01 -2.27495074e-01 3.36544006e-01 24 -1.18083429e-01 2.98666302e-01 -2.93129994e-01 25 -1.16344700e+03 -3.94426455e+03 2.40293140e+03 26 1.95720554e+03 8.22547185e+02 -1.25297197e+03 27 7.07045652e-03 1.60847198e-01 6.20806939e-01 28 -1.95752695e+03 -8.22570117e+02 1.25300105e+03 29 8.38354216e+05 -3.36422113e+05 -1.20956974e+05 30 1.55665391e+02 1.50924597e+02 6.50430039e+02 31 6.34856513e-02 4.19400982e-02 2.18579549e-02 32 3.22556503e-01 2.96636377e-03 -4.32511810e-02 MONOATOMIC STRUCTURE (pbc=True)-- Species = He (Configuration in file "config-T-He.xyz") ----------------------------------------------------------------------------------------------------- Energy = 26094.341519 Forces: 1 4.45938418e+00 3.05141182e+00 4.18842565e+00 2 9.19723841e+00 -2.61952028e+01 -1.94635546e+01 3 -1.79196145e+00 6.41157142e-01 -2.75871953e+00 4 -2.34156891e+03 -3.30617440e+03 -1.49368977e+04 5 -1.05592196e+05 -1.05201242e+05 1.52260676e+05 6 -1.95440400e+02 -1.89163309e+02 -5.91232811e+02 7 -1.05625998e+00 -3.78811010e-01 -4.47124622e-01 8 6.82252328e+00 -2.62989435e+01 -5.20233660e+00 9 -6.74523992e+05 -5.11313163e+05 3.25114842e+05 10 6.74264796e+05 5.11749645e+05 -3.25375093e+05 11 -8.65398646e+05 3.60248320e+05 1.28169169e+05 12 -1.96693287e+00 1.60578416e+01 3.41543603e-01 13 2.72506837e+02 -3.66419776e+02 4.44291414e+02 14 -4.29771088e+01 2.73536399e+01 -2.33715130e+01 15 6.27993318e+01 -1.25495001e+00 -4.98693235e+01 16 4.83857081e+00 -1.07070101e+00 -4.02715068e+00 17 -6.12595841e+00 -6.08824436e+00 -1.36257873e+00 18 3.05517777e+04 -1.65378931e+04 5.34499318e+03 19 6.94054022e+01 1.90416496e+02 -1.67232677e+02 20 -8.98145226e+01 -1.49981051e+02 1.61978887e+02 21 -5.14364312e+00 9.94128798e-01 3.33282102e+00 22 1.36660598e+01 -8.26783537e+00 1.17396806e+01 23 1.05597394e+05 1.05206629e+05 -1.52252617e+05 24 -1.24804975e-01 1.06123483e+00 -5.60015098e-01 25 -1.16334927e+03 -3.94424514e+03 2.40291113e+03 26 1.98201156e+03 7.89783342e+02 -1.24378499e+03 27 -2.56096212e+01 -5.27098763e+01 -1.83516580e+02 28 -1.95523725e+03 -8.25898625e+02 1.25259371e+03 29 8.38354209e+05 -3.36422107e+05 -1.20956972e+05 30 1.55681577e+02 1.50924933e+02 6.50430024e+02 31 -1.18121070e-02 1.07359673e-01 9.16449908e-02 32 -4.51300613e+00 -6.43410102e+00 -7.17080958e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Hf (Configuration in file "config-F-Hf.xyz") ----------------------------------------------------------------------------------------------------- Energy = 610092.619682 Forces: 1 -8.48941150e+03 -6.44761666e+04 -4.22649840e+04 2 3.87545478e+03 -8.10395327e+04 -1.66430412e+05 3 1.55156131e+04 -1.23237979e+05 -1.20527792e+05 4 -2.91370916e+04 4.81394478e+04 2.74564194e+04 5 -7.90566557e+04 -7.60672675e+04 -3.84362067e+04 6 3.21375919e+05 1.11543324e+05 -5.56093934e+05 7 2.28474008e+05 -3.60677806e+05 1.30423123e+05 8 -4.68734296e+05 2.11634637e+05 3.21499240e+05 9 -1.02018677e+05 -6.38669863e+04 -9.92648070e+03 10 7.22851915e+04 8.88512916e+04 -1.11465190e+04 11 -1.45657922e+04 8.55991801e+04 1.64724892e+05 12 -2.67315069e+03 4.11754258e+03 6.40867947e+02 13 -1.37226469e+05 -3.89376247e+05 -4.35974927e+05 14 8.71704150e+04 5.22837246e+04 -7.59384729e+04 15 2.61113893e+05 -1.57834595e+05 1.50738493e+05 16 -1.77465616e+05 4.96544622e+05 3.04414547e+05 17 -3.48453682e+04 -9.98629507e+03 2.04260089e+04 18 -8.48175584e+04 1.80737450e+05 5.90024203e+04 19 2.19793174e+05 -3.25438825e+05 -4.60234402e+04 20 -2.75005356e+05 2.30786058e+05 1.09379746e+05 21 7.60082879e+04 -9.71355121e+04 1.87412117e+04 22 4.90848623e+04 1.09679806e+05 8.80554211e+04 23 8.17800599e+04 -8.29307140e+04 7.94342041e+03 24 -7.23957512e+04 7.44812699e+04 5.15864719e+04 25 -1.55249713e+05 6.64506038e+03 -1.60452615e+05 26 -2.51550480e+04 9.83334666e+03 -4.60213449e+04 27 1.79967704e+05 5.43159302e+04 1.59795844e+05 28 -1.14788856e+04 1.02946168e+04 8.60778831e+03 29 1.85573935e+04 1.52174906e+04 -4.66195857e+03 30 2.87178472e+04 3.09741344e+04 3.97530819e+04 31 1.64330836e+04 5.49833001e+02 4.16318457e+03 32 1.81619331e+04 9.83916029e+03 4.65469063e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Hf (Configuration in file "config-T-Hf.xyz") ----------------------------------------------------------------------------------------------------- Energy = 837197.034874 Forces: 1 2.40534841e+04 -5.92324008e+04 -6.65368456e+04 2 4.56419282e+04 -1.23738947e+05 -6.57983895e+04 3 6.45378083e+03 -8.43585896e+04 -1.53785834e+05 4 -2.49554495e+03 6.07619651e+04 2.44716607e+04 5 -8.36731493e+04 -6.26021074e+04 -1.22388825e+04 6 3.12926738e+05 1.11445036e+05 -5.31586081e+05 7 4.60116918e+04 -2.64051710e+05 2.11893536e+04 8 -4.68980162e+05 2.11767381e+05 3.21551118e+05 9 -1.15990322e+05 -6.45593842e+04 2.56738815e+04 10 7.08783224e+04 7.18149925e+04 5.15523661e+04 11 -1.45615471e+04 8.56008086e+04 1.64787813e+05 12 1.26769031e+05 -2.25590886e+05 -1.66393739e+05 13 -1.38833578e+05 -3.91178567e+05 -4.30110686e+05 14 9.09668939e+04 6.43278258e+04 -4.39239487e+04 15 2.51497414e+05 -1.63455218e+05 1.49765316e+05 16 -1.74718281e+05 4.88660027e+05 3.04963767e+05 17 1.60086503e+05 1.60983013e+05 2.14184536e+05 18 -8.48701583e+04 1.81560385e+05 5.88977856e+04 19 2.79514014e+05 -1.91728754e+05 -5.25402142e+04 20 -2.67339507e+05 2.40336252e+05 9.60844943e+04 21 9.14990124e+04 -5.45919979e+04 1.80997138e+04 22 2.87168967e+04 1.09297006e+05 9.06105446e+04 23 5.34587967e+04 -9.38720425e+04 4.79244507e+03 24 -7.41815831e+04 8.88204852e+04 1.17727904e+04 25 -1.42264252e+05 1.36894147e+04 -1.59546460e+05 26 -3.27990815e+04 -6.47802703e+04 -2.28775649e+04 27 1.70352993e+05 9.44051280e+04 4.85441552e+04 28 -1.03512068e+05 -9.64842364e+04 -2.31802725e+04 29 1.85733931e+04 1.52296478e+04 -4.69338178e+03 30 -1.26054763e+05 -3.39594245e+04 1.47785565e+05 31 1.35792458e+04 -1.83244828e+04 -2.29487790e+04 32 3.92938586e+04 -6.19035030e+03 1.43377235e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Hg (Configuration in file "config-F-Hg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 167.574415286 Forces: 1 -3.50804004e+00 -1.98871546e+00 -3.94006516e+00 2 -4.52821711e+01 -6.41696860e+00 -4.02640311e+01 3 6.90789332e+01 -1.10493982e+02 -2.58928908e+01 4 -7.65465637e+01 1.13430934e+02 -1.26614140e+01 5 2.56172436e-01 -1.24314088e+00 -8.93182472e-01 6 2.48557617e+01 -7.58482150e+01 -9.14390748e+01 7 6.87481081e+00 -3.40689021e+00 -5.02255535e+00 8 3.95380566e+01 -9.79874497e+00 3.94078308e+01 9 -6.56331964e+00 4.66985844e+00 -1.82844315e+00 10 -4.24745713e+00 1.09571723e+01 -1.43692148e+01 11 -1.15184083e+01 -4.88853156e+01 -2.30977575e+01 12 -4.60509342e+00 5.91284086e+00 -5.49622503e+00 13 4.50053142e+00 1.96178615e+01 -1.12711861e+01 14 9.90247912e-01 1.29516188e+00 -4.22410281e-01 15 -6.70763382e+00 7.87175641e+01 8.10828946e+01 16 1.32033074e+02 2.97645888e+01 -1.19940671e+02 17 -1.81473792e+01 -2.96669738e+01 1.41041179e+01 18 -2.58040329e+01 -2.67615077e+01 -3.69434080e-02 19 3.53342070e+01 -6.39722104e+01 1.10670981e+01 20 -4.04043297e+01 6.44729914e+01 8.26316437e+00 21 -1.47015137e+00 -8.02340665e+00 3.26738697e+00 22 1.03268063e+01 -1.03490301e+01 6.21078301e-01 23 2.06919163e+00 -4.60127931e+00 5.43690031e+00 24 -6.10371344e+00 -4.93599966e+01 9.25428776e+01 25 -7.16212579e+01 -9.47888953e+00 -7.24458033e+01 26 -1.35313485e+02 2.74045308e+01 1.25289663e+02 27 1.11775986e+02 -8.18174395e+01 5.20822781e+01 28 -6.21448166e+01 8.15218378e+01 2.96126768e+01 29 4.13495290e+01 9.13308432e+01 -7.38386337e+01 30 2.42047056e+01 -9.47158706e-02 2.16631729e+01 31 3.39477069e+00 1.85493596e+00 1.06288788e+01 32 1.34050686e+01 1.12563002e+01 7.79048344e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Hg (Configuration in file "config-T-Hg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 251.358391765 Forces: 1 -5.02051484e+00 -6.06257353e+00 7.08104965e+00 2 -8.22913670e+01 -1.23972067e+01 1.68043241e+01 3 6.91255952e+01 -1.04920756e+02 -2.46034180e+01 4 -7.32861231e+01 1.13348536e+02 -1.25763572e+01 5 2.80803135e+01 3.84449334e+01 1.06686716e+01 6 1.72112748e+01 -7.51656606e+01 -8.70845959e+01 7 -3.23608101e+01 -4.75878381e+00 -3.88527998e+01 8 3.96042392e+01 -9.94930828e+00 3.93571487e+01 9 -1.05367131e+00 -5.92157946e+00 1.78650095e+01 10 -2.75698476e+01 -8.85543241e+00 7.58582756e-01 11 -1.15752499e+01 -4.87527098e+01 -2.32281574e+01 12 -7.61792291e-01 -1.62348433e+00 -6.60067880e+00 13 5.59156700e+01 1.41857773e+02 1.29383309e+02 14 -1.78966393e+01 2.45228480e+01 2.95713811e+01 15 -8.27299267e+00 7.90602601e+01 8.06567724e+01 16 1.33625090e+02 -2.70176913e+01 -1.67221498e+02 17 3.87189894e+01 -2.69412929e+01 3.38137853e+01 18 -2.58804397e+01 -2.69123817e+01 7.92031867e-02 19 6.24309833e+01 -2.72252953e+01 -1.25360997e+00 20 -3.83471030e+01 6.56819357e+01 1.85542332e+00 21 8.53594673e+00 6.96993242e+01 5.20011224e+01 22 8.90928106e-01 -2.92043847e+00 1.70537688e+00 23 -1.34277020e+01 -6.26753921e+00 1.93918403e+01 24 -2.22603222e+01 -1.68997119e+02 -9.72423400e+01 25 -6.68875948e+01 -9.18545630e+00 -7.41278503e+01 26 -1.50706746e+02 8.68130699e+00 1.23754835e+02 27 1.17866545e+02 -7.96175507e+01 4.11155839e+01 28 -7.05684705e+01 5.39511421e+01 1.53273180e+01 29 4.14067387e+01 9.13661802e+01 -7.38344676e+01 30 2.48908733e+01 -4.72439061e+00 2.24952899e+01 31 -2.61158073e-01 -1.81906484e+01 -1.67700859e+01 32 1.01253566e+01 -1.02069400e+01 -2.02901681e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ho (Configuration in file "config-F-Ho.xyz") ----------------------------------------------------------------------------------------------------- Energy = 460882.647866 Forces: 1 -2.14953795e+05 -1.09084065e+05 -2.24345170e+05 2 -4.19838096e+04 -5.00287687e+04 -1.10417783e+05 3 4.60134532e+05 -2.46635647e+05 1.89471496e+05 4 -3.29551991e+05 2.61182846e+05 3.51730213e+04 5 -1.09399731e+04 -2.97775328e+04 -1.95816827e+04 6 1.77092208e+04 1.66220560e+04 -1.44501670e+04 7 7.36362941e+03 -2.61750934e+04 -2.72643862e+03 8 8.29376590e+04 9.12012956e+03 5.75339908e+04 9 -5.01508100e+05 -1.04311387e+04 -6.45084257e+05 10 1.15872714e+05 7.86517800e+04 -9.03952346e+04 11 5.15300597e+05 -9.50707511e+04 5.89082059e+05 12 -1.53892369e+05 1.33775803e+05 1.67607358e+05 13 4.82805082e+04 2.65224219e+04 -1.35153811e+04 14 5.25065448e+03 4.31509161e+03 -2.41298545e+03 15 1.14224574e+04 9.81945757e+04 -1.20504660e+05 16 -3.23050075e+04 8.09232849e+03 -3.02765614e+04 17 -8.14324287e+03 -1.24481057e+05 -1.72209895e+05 18 7.82941951e+03 1.18234430e+03 1.03689532e+03 19 3.94411199e+04 -2.67694286e+04 3.35118181e+04 20 -4.08584566e+04 1.42008356e+05 1.47116356e+05 21 -1.58397473e+03 -1.63586851e+04 5.20781920e+02 22 2.87345065e+04 -9.38295798e+04 1.08143360e+05 23 4.80071071e+03 -4.17389620e+03 4.95517446e+03 24 -1.32598543e+03 -9.99095580e+04 5.70408672e+04 25 -3.11284390e+04 1.75117146e+04 3.25260797e+04 26 4.25192862e+02 3.35656192e+04 -4.19609671e+04 27 -3.89806076e+04 2.51210296e+03 3.95542059e+04 28 -1.48071746e+04 4.58732371e+03 1.67955620e+04 29 -2.87039996e+04 2.41886122e+04 -4.01029025e+04 30 5.11217563e+04 1.95354976e+04 1.17750202e+04 31 5.89647849e+04 2.76523583e+04 2.06575426e+04 32 -4.92253735e+03 2.35042392e+04 1.54824966e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ho (Configuration in file "config-T-Ho.xyz") ----------------------------------------------------------------------------------------------------- Energy = 611097.183892 Forces: 1 -2.27183541e+05 -9.25832987e+04 -2.04744950e+05 2 -4.39455727e+04 -5.29431833e+04 -9.96901204e+04 3 4.60255792e+05 -2.43264454e+05 1.90956802e+05 4 -3.14780420e+05 2.58307233e+05 3.09614998e+04 5 -7.91772382e+04 8.40749297e+03 7.31048519e+04 6 6.21850582e+04 3.23634809e+05 3.53820644e+05 7 4.08075733e+03 -1.52815051e+04 -3.31121631e+03 8 8.28915338e+04 9.17042011e+03 5.77843173e+04 9 -4.99775875e+05 -1.75306102e+04 -6.35841983e+05 10 1.27658491e+05 6.17463536e+04 -7.60702581e+04 11 5.15362557e+05 -9.50824391e+04 5.89179202e+05 12 -1.51366540e+05 1.24195979e+05 1.73484259e+05 13 5.29032931e+04 2.94845098e+04 1.04131631e+04 14 2.65340189e+04 -5.37881729e+03 3.63373664e+04 15 -1.65589843e+03 1.01610832e+05 -1.22251907e+05 16 -3.48980435e+04 1.40835431e+03 -3.11414413e+04 17 5.86056947e+02 -1.26468863e+05 -1.71030962e+05 18 7.84901794e+03 1.18506324e+03 9.38956501e+02 19 7.30240575e+04 1.49122187e+04 6.68696324e+03 20 -2.73045101e+04 1.47234942e+05 1.36081221e+05 21 -5.81071602e+03 -4.05260848e+03 -2.01964731e+03 22 1.14284360e+04 -9.24103284e+04 1.08110426e+05 23 2.78365643e+04 -2.71067699e+05 -3.96042103e+05 24 -5.15465846e+03 -9.74482909e+04 3.70496170e+04 25 -2.21054122e+04 2.08446469e+04 3.49242075e+04 26 7.62242642e+02 3.08905828e+04 -4.30996894e+04 27 -4.36368392e+04 7.71927042e+03 1.70140319e+04 28 -4.17153287e+04 -2.85189323e+04 -2.96669123e+03 29 -2.88519150e+04 2.41883039e+04 -4.01134143e+04 30 5.30320206e+04 9.32354439e+03 1.62546183e+04 31 5.58697021e+04 1.23986272e+04 3.87095884e+03 32 -3.48970918e+04 -4.46321535e+04 -4.86487216e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Hs (Configuration in file "config-F-Hs.xyz") ----------------------------------------------------------------------------------------------------- Energy = 37548.4916983 Forces: 1 -3.73099112e+02 -9.61337902e+01 -2.64947226e+02 2 6.86149148e+03 -1.07401198e+03 -5.29511851e+03 3 -2.24208998e+03 -2.62754389e+03 -2.39114734e+02 4 -6.35831891e+03 -2.64367888e+03 6.38337095e+03 5 3.49401530e+02 -2.66963910e+02 -1.04897779e+03 6 8.36116554e+03 -8.47900609e+03 -4.26049157e+03 7 1.10346041e+03 -1.12062311e+03 1.31063861e+02 8 1.03757971e+04 -5.72497194e+02 -7.29043667e+03 9 -1.43318124e+04 -3.03634090e+04 -1.63844977e+04 10 1.57871160e+04 1.27514676e+04 -6.60580335e+03 11 -7.63038770e+03 -3.72476104e+04 -4.07446725e+04 12 -3.48856967e+03 2.18923768e+04 2.05650094e+04 13 -3.08260464e+04 3.69447903e+03 -2.07026456e+04 14 1.59746704e+02 3.13059618e+02 -2.58967033e+02 15 2.35660099e+04 7.17033439e+03 2.02412488e+04 16 1.70254942e+04 1.02981193e+04 -1.23257504e+04 17 -3.67601666e+04 6.03450012e+03 -3.62434723e+04 18 -9.22744732e+03 2.35093617e+03 8.16167641e+03 19 3.52623282e+04 -6.94272244e+03 3.68036314e+04 20 -1.56469192e+02 -2.58516104e+03 4.37139321e+03 21 7.73203251e+02 -7.79449603e+02 -1.43205178e+03 22 2.92312654e+03 -3.19519417e+03 2.89480517e+03 23 1.51488185e+03 -8.33281161e+02 6.00507039e+02 24 -6.81684295e+02 9.13252130e+02 3.67418613e+02 25 -8.90399416e+02 3.56913824e+03 -3.73777623e+03 26 -1.11099747e+04 2.83891083e+04 5.11544791e+04 27 -9.77508453e+03 -1.32955424e+04 7.40245679e+02 28 -4.38427985e+02 4.94926803e+02 1.45260356e+02 29 -9.01830874e+02 9.07693350e+02 3.08119672e+03 30 2.92987403e+02 7.85833851e+02 -6.45522320e+02 31 2.42906596e+02 -5.55447543e+02 7.29025928e+02 32 1.05926924e+04 1.31130509e+04 1.10991302e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Hs (Configuration in file "config-T-Hs.xyz") ----------------------------------------------------------------------------------------------------- Energy = 44125.6992012 Forces: 1 -7.73438163e+01 2.45259509e+03 -3.53708008e+02 2 6.93101761e+03 -1.13869360e+03 -5.04601455e+03 3 -3.84827858e+03 -6.58552262e+02 -1.10871726e+03 4 -5.36020927e+03 -2.74262345e+03 6.06867758e+03 5 -5.98342164e+03 3.31890012e+03 1.78896347e+03 6 8.55511698e+03 -9.15870035e+03 -2.93194662e+03 7 1.08349717e+03 -3.51371194e+02 6.69357696e+02 8 1.03817182e+04 -5.72466599e+02 -7.29559780e+03 9 -1.40073975e+04 -3.03939822e+04 -1.61807955e+04 10 1.48486520e+04 1.59328219e+04 1.61569827e+03 11 -7.63527539e+03 -3.72408906e+04 -4.07503033e+04 12 -2.77346786e+03 2.06370744e+04 2.19580769e+04 13 -3.09892478e+04 3.74114183e+03 -2.01912067e+04 14 2.55922976e+03 -4.07060649e+03 3.56137330e+02 15 2.31171854e+04 7.22745365e+03 2.03289777e+04 16 1.85485299e+04 7.83446871e+03 -1.18812075e+04 17 -3.65238335e+04 6.99944577e+03 -3.69410560e+04 18 -9.23478164e+03 2.34221527e+03 8.16760489e+03 19 3.89000379e+04 -1.53994317e+03 3.58815964e+04 20 -3.52034892e+01 -2.73442291e+03 4.11703878e+03 21 1.83348773e+03 3.62114115e+03 -2.02995387e+03 22 3.64627647e+02 -4.52837689e+03 2.61721619e+03 23 3.89992315e+03 9.31367995e+02 -1.90001386e+03 24 -1.26672737e+03 8.27407647e+02 -5.90545995e+02 25 1.25164329e+03 4.88273318e+03 -3.11467923e+03 26 -1.21738257e+04 2.64683041e+04 5.04605644e+04 27 -7.69687322e+03 -1.75793975e+04 -5.41330869e+03 28 -4.44300819e+03 -5.21465107e+03 -5.46870031e+02 29 -8.90570418e+02 9.16231600e+02 3.08735067e+03 30 -3.51066394e+02 -3.99876367e+02 -2.01200340e+03 31 6.37045054e+01 1.75984843e+02 -3.62372970e+02 32 1.09521604e+04 1.00152673e+04 1.53304103e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = I (Configuration in file "config-F-I.xyz") ----------------------------------------------------------------------------------------------------- Energy = 13945.6012264 Forces: 1 -1.07399140e+03 -7.79664005e+02 -4.99004983e+02 2 2.48564705e+03 -3.82820331e+02 -1.86240068e+03 3 2.10110977e+03 -1.74779004e+03 1.29499851e+02 4 -1.27780537e+03 -2.94958415e+02 -7.98472769e+02 5 -1.25801519e+03 -1.10078311e+03 -1.59713725e+03 6 1.15706032e+03 3.00432715e+02 -1.25026637e+03 7 2.79980033e+03 -2.86286163e+03 -2.71804523e+03 8 -6.19083183e+03 -3.75872053e+03 -7.05530382e+01 9 -1.88787527e+03 2.03701449e+03 -1.27052101e+03 10 2.02108757e+03 2.50558144e+03 -3.38944470e+03 11 6.28086521e+03 -6.05232946e+03 7.46452444e+02 12 -8.08707688e+03 6.03020465e+03 -1.43538779e+03 13 -1.89701897e+03 -9.91170204e+02 -1.74141905e+03 14 1.68734642e+03 1.56112824e+03 -3.42670266e+01 15 6.97305188e+03 2.40714758e+03 1.00003047e+03 16 -2.56233550e+03 5.56462292e+03 -5.99940309e+03 17 -1.86753588e+03 -1.43043670e+03 1.89439843e+03 18 1.85784265e+03 -5.82902603e+02 -2.00758417e+03 19 3.68828939e+02 -1.18484963e+03 5.25064685e+02 20 -2.38065582e+03 -4.42486826e+02 1.44047879e+03 21 -4.26301011e+03 -1.07476865e+03 -2.50854173e+03 22 1.46795089e+03 2.42540042e+03 2.53914976e+03 23 3.34064614e+03 -2.44254302e+03 3.08379041e+03 24 -7.06868480e+02 2.90839038e+03 2.17129979e+03 25 -3.01116235e+03 -1.77868089e+03 1.97972011e+03 26 1.56027754e+03 2.51612585e+03 -1.00900234e+03 27 3.15743132e+03 -1.34610564e+03 3.24851916e+03 28 -3.70309640e+03 3.05059628e+03 1.75492078e+03 29 -1.38382889e+03 -5.13440539e+03 3.08527741e+03 30 4.10590979e+03 1.07288386e+03 2.29537814e+03 31 3.92415101e+02 -4.39446581e+02 4.36130966e+02 32 -2.06162592e+02 1.44819482e+03 1.86134002e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = I (Configuration in file "config-T-I.xyz") ----------------------------------------------------------------------------------------------------- Energy = 15811.016126 Forces: 1 -1.07990086e+03 -1.89571589e+02 -5.96059934e+02 2 2.58764269e+03 -3.76852982e+02 -1.62934917e+03 3 2.07251925e+03 2.42353806e+02 1.47319836e+03 4 -7.11210627e+02 -2.00922689e+02 -1.16353178e+03 5 -1.60786588e+03 -5.86188080e+02 -1.36829898e+03 6 1.07755365e+03 2.57913644e+02 -1.03309295e+03 7 2.68692954e+03 -2.79462081e+03 -2.74120168e+03 8 -6.18582499e+03 -3.76155669e+03 -7.54804679e+01 9 -1.82935661e+03 2.14208674e+03 -6.56174208e+02 10 2.31407676e+03 4.05147943e+02 -4.71325527e+03 11 6.27622314e+03 -6.04941740e+03 7.41878898e+02 12 -7.70005447e+03 5.63316571e+03 -1.04985612e+03 13 -2.84758321e+03 -1.33976885e+03 -1.64808089e+02 14 1.33946286e+03 1.20283632e+03 9.22793978e+01 15 6.88130619e+03 2.41496203e+03 9.93772786e+02 16 -2.56331564e+03 5.46187729e+03 -5.98006782e+03 17 -1.61431109e+03 -1.43195095e+03 1.81554866e+03 18 1.85452206e+03 -5.86456010e+02 -2.00216619e+03 19 4.44981823e+02 -3.97509680e+01 1.24877995e+03 20 -2.32775746e+03 -5.68912882e+02 1.10284114e+03 21 -4.26105886e+03 -9.29877616e+02 -2.52903738e+03 22 4.68587126e+02 2.58337033e+03 2.84340612e+03 23 4.45667246e+03 -9.34776330e+02 2.88751660e+03 24 -8.15344447e+02 2.91432338e+03 2.00261489e+03 25 -2.86295139e+03 -1.80272994e+03 1.97235102e+03 26 1.71370097e+03 1.21690066e+03 -1.68711811e+03 27 3.33124367e+03 -1.28140737e+03 2.90729332e+03 28 -2.85217551e+03 3.51935776e+03 1.57955765e+03 29 -1.38093849e+03 -5.12782281e+03 3.08930771e+03 30 3.89730719e+03 8.93986815e+02 2.07847118e+03 31 5.48874310e+02 -1.25841148e+03 -7.76356955e+02 32 -1.31195418e+03 3.72713017e+02 1.33703741e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = In (Configuration in file "config-F-In.xyz") ----------------------------------------------------------------------------------------------------- Energy = 7146.69859223 Forces: 1 -1.14808812e+03 -3.44835375e+02 -1.06595956e+03 2 -6.06607884e+02 2.02941962e+03 -5.58432563e+02 3 -2.19673292e+03 -6.96092618e+02 4.29432021e+03 4 -2.03238997e+03 -1.87801979e+03 -1.46163785e+02 5 3.90130747e+03 -1.39067009e+03 -3.12752914e+03 6 3.96672269e+02 1.43288776e+01 -7.14868480e+02 7 1.13111695e+03 -1.39303285e+03 -1.46602985e+03 8 -2.17921911e+03 -6.34365905e+02 -4.92075073e+02 9 -6.06042782e+02 -2.02884029e+02 -1.39228641e+03 10 1.18804950e+03 2.78702174e+02 -1.38789155e+03 11 2.49186882e+03 2.27198141e+03 -1.31620786e+03 12 -1.46778272e+03 9.98878498e+02 1.61632156e+03 13 -3.43732078e+03 -5.08479425e+02 -3.19729092e+03 14 1.09846815e+03 1.24729852e+03 -2.91492101e+02 15 3.84022872e+03 6.88417221e+02 2.68610535e+03 16 1.26116284e+03 1.03882442e+03 -1.86898664e+03 17 -1.53693815e+02 -2.25196411e+02 1.22075209e+02 18 1.19891453e+03 -1.95235148e+03 1.18967238e+03 19 -2.04324930e+03 -9.52574487e+02 2.57601879e+03 20 -9.41540694e+02 -1.18244690e+03 1.17406767e+03 21 4.48049639e+02 -4.10200944e+02 -1.55607469e+03 22 1.51444071e+03 1.17720019e+03 1.65492979e+03 23 3.96985860e+01 -5.64460242e+01 8.16141874e+01 24 2.40771865e+03 -1.57358369e+03 -1.97941218e+02 25 -8.73757230e+02 1.69280671e+03 -4.49491530e+02 26 -2.05413896e+03 6.95113148e+02 1.00890044e+03 27 -1.99105209e+03 1.86989773e+03 7.47024559e+02 28 -6.10053713e+01 2.28295856e+02 2.06882941e+02 29 1.09319389e+02 -1.46657049e+03 6.89506440e+02 30 3.50129814e+02 6.96766806e+02 -2.21176977e+02 31 1.74871261e+02 -3.12158943e+02 6.37799609e+02 32 2.40604459e+02 2.51978281e+02 7.64659212e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = In (Configuration in file "config-T-In.xyz") ----------------------------------------------------------------------------------------------------- Energy = 10339.0745071 Forces: 1 -1.47780502e+03 3.45207994e+02 -1.09818706e+03 2 -7.52385557e+02 1.39378614e+03 3.41974641e+02 3 -2.18825449e+03 1.65549011e+03 5.50775421e+03 4 -1.69815485e+03 -1.79952842e+03 -2.74314362e+02 5 4.59561048e+03 -3.47577143e+02 -3.15869045e+03 6 5.29976789e+02 3.91483733e+01 -3.93793746e+02 7 9.19070724e+02 -1.34018891e+03 -1.59755555e+03 8 -2.17709464e+03 -6.35988450e+02 -4.93942701e+02 9 -3.54783859e+02 -3.34598804e+02 -1.33851642e+03 10 9.44803970e+02 -3.00206927e+03 -2.41356579e+03 11 2.48848032e+03 2.27401362e+03 -1.31760924e+03 12 -1.56344173e+03 5.20567758e+02 1.52456906e+03 13 -3.37629488e+03 -5.59417418e+02 -3.00924592e+03 14 7.33425446e+02 1.23202649e+03 3.36240394e+01 15 3.55942501e+03 7.20722480e+02 2.81669798e+03 16 1.31568780e+03 2.17793862e+02 -2.10527284e+03 17 2.65831740e+02 1.07010806e+02 2.42314093e+02 18 1.19647383e+03 -1.95445262e+03 1.19203870e+03 19 -2.63785550e+03 3.60681110e+03 3.46724555e+03 20 2.22347494e+03 -4.11744835e+03 1.50369901e+03 21 5.74119221e+02 2.81881523e+02 -1.21474584e+03 22 1.02044769e+03 1.16588919e+03 1.55187675e+03 23 -1.98684479e+02 1.07087050e+02 -2.70027910e+01 24 2.41997093e+03 -1.47726604e+03 -7.50933751e+02 25 8.28330087e+02 1.31133454e+03 -1.25153908e+03 26 -2.64769543e+03 -1.64994561e+03 -7.38130085e+02 27 -1.99970012e+03 2.41047973e+03 3.70839595e+01 28 6.03912927e+02 1.65813616e+02 1.24842967e+02 29 1.12307224e+02 -1.46381014e+03 6.91593450e+02 30 -6.21764031e+02 8.71728807e+02 -4.82390004e+02 31 -3.99228967e+03 2.43389739e+03 1.25995358e+03 32 1.35485512e+03 -2.17839941e+03 1.37016765e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ir (Configuration in file "config-F-Ir.xyz") ----------------------------------------------------------------------------------------------------- Energy = 90840.3255097 Forces: 1 -1.52354609e+03 -9.55777384e+02 -9.09562474e+02 2 1.96783957e+05 -1.63664902e+05 -6.25651807e+04 3 -3.49486023e+04 -4.31525396e+03 2.04248043e+04 4 -7.41770853e+04 -2.74535854e+04 1.07699626e+05 5 3.42179586e+04 -3.49410255e+03 -2.50781372e+04 6 2.84630650e+02 -5.91011650e+02 -1.34562873e+03 7 1.64259932e+03 -4.51330788e+02 6.12018029e+02 8 1.05177965e+03 7.13991914e+03 3.83076761e+03 9 -1.41828719e+05 1.72861143e+05 -5.37559475e+04 10 -3.98539155e+04 3.25839592e+04 1.91577045e+03 11 1.85376564e+04 1.73214989e+04 7.97218976e+03 12 -1.05021339e+03 1.14758343e+04 -7.06253149e+03 13 2.39518901e+04 -4.63046052e+04 -2.53672948e+04 14 1.19625353e+04 1.87607149e+03 -1.05091878e+04 15 1.30486733e+03 1.63686800e+02 5.12152166e+02 16 4.08347389e+03 1.53945479e+04 3.15214577e+04 17 -9.27126306e+02 -1.19793116e+03 -4.89492812e+02 18 2.48863624e+03 2.40633578e+02 -5.27061965e+03 19 -3.80861761e+02 -2.55127291e+03 1.73798961e+03 20 -3.71004856e+03 6.22395924e+02 3.91824435e+03 21 1.84382730e+02 -9.31225918e+02 1.16491429e+03 22 -1.82776749e+04 -7.47964443e+04 -7.44284372e+04 23 1.05365153e+02 -7.22337162e+02 6.21833875e+02 24 6.87082642e+03 -1.36454148e+04 1.87805886e+02 25 -8.71277234e+02 -9.56211592e+03 8.43828163e+03 26 -1.11418937e+04 1.77383159e+03 -1.77632363e+04 27 -1.34937256e+04 2.10197821e+03 8.89503226e+03 28 -3.67902768e+03 3.43219553e+02 3.13363904e+03 29 4.06674836e+02 7.45354925e+02 -7.00494342e+03 30 6.31077136e+03 1.83224557e+03 -3.15103551e+03 31 2.13958382e+04 7.26781181e+04 7.52697887e+04 32 1.42798736e+04 1.14828732e+04 1.68449203e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ir (Configuration in file "config-T-Ir.xyz") ----------------------------------------------------------------------------------------------------- Energy = 110391.305592 Forces: 1 3.64503523e+03 -2.37122750e+03 -1.03561735e+02 2 1.97037998e+05 -1.63883654e+05 -6.08264422e+04 3 -3.76959204e+04 4.06301406e+03 2.59034516e+04 4 -7.02184213e+04 -2.71916082e+04 1.09529128e+05 5 3.72672141e+04 1.65296078e+04 -2.72172902e+04 6 -6.88672409e+03 -6.81341781e+01 -1.26722869e+03 7 1.55291375e+03 4.15948316e+03 3.12035096e+03 8 1.05761611e+03 7.12664101e+03 3.81567691e+03 9 -1.39473820e+05 1.75909016e+05 -5.12085699e+04 10 -4.38002976e+04 1.35661309e+04 -3.83402870e+03 11 1.85249948e+04 1.73281234e+04 7.97248168e+03 12 4.65093761e+02 9.69561965e+03 -8.04760215e+03 13 3.15881327e+04 -4.52872201e+04 -1.59104987e+04 14 1.14342149e+04 3.98831141e+02 -1.07917649e+04 15 -9.24080687e+03 -1.10406474e+03 -5.72627560e+03 16 5.31923941e+03 3.58487552e+03 3.45114898e+04 17 -3.64898912e+03 1.24453692e+04 -1.14836540e+04 18 2.48375101e+03 2.29280396e+02 -5.26070830e+03 19 3.35752189e+02 3.10572815e+02 2.10433427e+03 20 1.18840821e+04 -8.96362846e+03 3.42207384e+03 21 1.89669695e+03 2.22715123e+03 -7.63324940e+01 22 -2.27312684e+04 -7.44096944e+04 -7.74272718e+04 23 -5.42961697e+03 -3.10815951e+03 -6.61296537e+02 24 7.01004161e+03 -1.37041350e+04 -1.19527362e+01 25 9.23224147e+03 -8.53566616e+03 1.41747194e+04 26 -1.25156981e+04 -1.62752544e+03 -1.75997946e+04 27 -2.01468534e+04 5.00767272e+02 -1.18966198e+03 28 -7.07951810e+02 -1.25558922e+04 1.48755379e+04 29 4.16676377e+02 7.55490160e+02 -6.99770552e+03 30 5.01405366e+03 1.08015059e+02 -3.30713119e+03 31 1.14193532e+04 8.30028756e+04 7.39435151e+04 32 1.49112675e+04 1.08697451e+04 1.55760122e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = K (Configuration in file "config-F-K.xyz") ----------------------------------------------------------------------------------------------------- Energy = 750671.184249 Forces: 1 -1.06417241e+04 -9.96129684e+03 -8.89574705e+03 2 5.77997164e+05 -3.92468523e+05 -4.37604163e+05 3 -4.73589450e+05 -9.38420699e+04 5.97669784e+05 4 -3.27695928e+05 -2.59539484e+05 5.87768323e+05 5 4.44581828e+05 -5.02322841e+03 -6.34365382e+05 6 4.14501954e+04 5.18359481e+03 -4.73165906e+04 7 4.95124066e+04 -7.55927312e+04 -6.40451594e+04 8 -4.11056313e+04 5.80574338e+04 4.61999588e+04 9 -3.47532311e+05 5.98232179e+05 -1.99635798e+05 10 4.56615229e+04 4.46900163e+04 -7.03524157e+04 11 -1.30651981e+05 -1.68745986e+05 -2.00793565e+04 12 -6.35042710e+04 3.81458140e+04 5.75260154e+04 13 5.13294165e+04 2.06161012e+04 -3.89089071e+04 14 2.40827503e+03 3.18141632e+03 -4.34261192e+03 15 6.43739837e+05 4.12058214e+04 -5.21726016e+05 16 2.05440993e+05 2.24366017e+05 -2.71019639e+04 17 -4.69963158e+03 -5.99330767e+03 1.10992470e+03 18 1.52869563e+05 -1.69715313e+05 -1.28386946e+04 19 -9.33948884e+04 -1.32220331e+05 6.86617546e+03 20 -1.09669994e+04 -6.60946791e+03 1.60767228e+04 21 -1.34221378e+03 -1.60852278e+04 1.18937636e+04 22 1.77143356e+04 5.09319121e+04 6.03910424e+04 23 1.02783573e+03 -1.21456167e+04 1.49168282e+04 24 1.10521720e+05 1.07110790e+05 4.68244943e+04 25 -3.47152199e+05 6.52650852e+04 -2.32497809e+05 26 -2.80465242e+04 2.56046067e+05 -1.81590460e+05 27 1.20634161e+05 -1.71911058e+05 4.27777943e+05 28 -4.94152087e+04 4.38514338e+04 1.84246885e+04 29 -5.91530571e+05 -8.69627382e+04 5.62087738e+05 30 1.48263468e+04 2.71138861e+04 1.00803123e+04 31 2.91767249e+03 -4.11787632e+03 1.02703205e+04 32 3.86362597e+04 2.69366871e+04 2.54170410e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = K (Configuration in file "config-T-K.xyz") ----------------------------------------------------------------------------------------------------- Energy = 992965.297503 Forces: 1 2.90003946e+04 7.22691849e+04 -7.82474912e+03 2 5.77687413e+05 -3.90626191e+05 -4.26657206e+05 3 -4.74448743e+05 -7.52001559e+04 5.99042137e+05 4 -3.20120329e+05 -2.56265929e+05 5.85697135e+05 5 4.54799756e+05 5.40142145e+03 -6.10678046e+05 6 -2.98953828e+04 2.10806094e+05 2.11740299e+05 7 -8.84375945e+03 -5.43148622e+04 -9.91334261e+04 8 -4.11532242e+04 5.81270156e+04 4.64779431e+04 9 -3.44810866e+05 5.99793245e+05 -1.93452794e+05 10 1.59038793e+04 1.55114656e+04 -1.60070230e+04 11 -1.30642076e+05 -1.68986633e+05 -2.00186805e+04 12 4.30465345e+04 -3.04336887e+04 1.37943657e+05 13 3.72593595e+04 1.07850127e+05 5.96092979e+04 14 -1.24550219e+05 -1.06925471e+04 -4.83972623e+04 15 6.39010418e+05 4.11486632e+04 -5.21419079e+05 16 2.03550262e+05 1.77966266e+05 -4.70728310e+04 17 1.77401724e+05 -1.33616770e+05 1.01668242e+04 18 1.53025121e+05 -1.69692082e+05 -1.30953934e+04 19 -1.12199756e+05 -9.65405384e+04 -1.51125276e+04 20 6.88050993e+04 1.14166600e+04 6.90470002e+04 21 7.65564542e+03 3.41444678e+04 3.15533828e+04 22 -1.64760106e+05 1.64262398e+05 2.12524392e+04 23 4.84067077e+04 -2.23569192e+05 -2.20491861e+05 24 8.82404422e+04 2.84680234e+04 -8.74235900e+04 25 -3.39581992e+05 6.58611021e+04 -2.33374914e+05 26 -3.26483647e+04 2.41280222e+05 -1.80530067e+05 27 1.17203026e+05 -1.74309659e+05 4.13204590e+05 28 -2.59792184e+04 1.42524967e+04 -5.64397892e+03 29 -5.91569695e+05 -8.69979351e+04 5.62033305e+05 30 5.27879910e+03 1.23898226e+04 8.88352910e+03 31 -1.97873546e+04 6.70892019e+03 9.16016542e+03 32 9.47165037e+04 3.58858680e+03 -1.94782751e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Kr (Configuration in file "config-F-Kr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 14.0710225645 Forces: 1 1.48002256e-02 -4.71956716e-01 -5.00506589e-01 2 -6.90822217e+00 -8.26627578e+00 -4.18751563e+00 3 -1.07342845e+01 -1.50269257e+01 -1.53632246e+01 4 -1.81483707e+00 8.99961898e-01 5.52632006e-01 5 -5.04875793e+00 -3.66611576e+00 -2.49004975e+00 6 4.38697713e+00 6.02935118e+00 -4.47254583e+00 7 -1.73789691e+00 -8.95032981e+00 -1.78224021e+00 8 1.31681008e+01 2.59293149e+00 -7.72250733e+00 9 -1.07076160e-01 1.17775642e-01 -3.04727500e-02 10 -3.28149438e-01 2.99346683e-01 -1.89742179e-01 11 -5.83941898e+00 5.40871066e+00 1.19909811e+00 12 -3.67221294e+00 1.56851773e-02 -3.15726853e+00 13 9.01760900e+00 5.57320819e+00 -2.90327469e+00 14 4.05290257e+00 -4.44211136e-01 -3.92315924e+00 15 3.20674149e-01 2.75824496e-01 7.30170757e-03 16 -4.50289407e+00 6.00565824e-01 3.50653335e+00 17 -6.22091760e-01 -3.70559655e-01 -6.88149121e-01 18 -9.26782416e+00 6.65402095e+00 1.51019305e+01 19 2.04544305e+00 -2.36087153e+00 1.43139634e+00 20 -5.20886479e+00 -3.10441460e+00 8.00417197e-01 21 6.91433426e+00 -3.18209009e+00 7.37646808e+00 22 3.17145378e+00 5.99683963e+00 8.40198099e+00 23 6.51792925e-01 -7.39581763e-01 1.00788033e-01 24 -1.33818141e+00 2.66437303e-01 -4.19322757e-02 25 -3.70921574e+00 -1.16155630e+00 -5.40334683e+00 26 4.11635349e+00 3.43409356e-01 2.78108404e+00 27 6.69995673e+00 3.59427420e+00 2.67676334e+00 28 -5.60415135e-01 3.19658736e+00 2.70362933e+00 29 5.76931001e+00 5.50604891e+00 5.73798478e+00 30 1.46836257e+00 -1.96360614e-01 -1.17770897e-01 31 5.75054495e-01 5.10579814e-01 -5.09870824e-02 32 -9.72781969e-01 5.96906415e-02 6.46685761e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Kr (Configuration in file "config-T-Kr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 14.9173428529 Forces: 1 -4.62944060e+00 -1.93253937e+00 5.82667295e+00 2 -6.92286769e+00 -8.19282351e+00 -4.12499211e+00 3 -1.05185854e+01 -1.41524591e+01 -1.59280044e+01 4 -1.25111430e+00 9.39950402e-01 6.02777601e-01 5 -6.06518268e+00 -2.71246349e+00 -1.58602304e+00 6 4.12425777e+00 7.56743374e+00 -2.46272338e+00 7 -1.26127730e+00 -8.01719484e+00 -1.72774667e+00 8 1.31799057e+01 2.55593082e+00 -7.74213744e+00 9 -4.91690632e-03 1.55750741e-02 1.63973803e-01 10 -7.16436389e-01 -8.85078003e-02 -2.34599820e-01 11 -5.85636174e+00 5.42238199e+00 1.17976849e+00 12 -2.39041708e+00 3.31439964e-02 -2.68994534e+00 13 8.97295131e+00 5.78465191e+00 -2.72057135e+00 14 3.28486641e+00 -1.03691117e+00 -4.78635564e+00 15 3.73305192e-01 2.93718244e-01 -1.77262257e-03 16 -4.38272486e+00 -1.90820881e+00 2.47552197e+00 17 -3.61748360e-01 3.23993465e-01 -1.50484699e-01 18 -9.29766403e+00 6.61510010e+00 1.51137517e+01 19 6.88278437e+00 -9.88596185e-01 -4.96809706e+00 20 -4.43738878e+00 -3.56466767e+00 7.74879489e-01 21 6.44493046e+00 -7.91898048e-02 7.32077718e+00 22 1.88391552e+00 7.00476256e+00 8.22071902e+00 23 1.55205119e+00 -2.05255435e+00 -3.37944040e+00 24 -1.29915117e+00 9.35791949e-02 -3.57861110e-01 25 -2.36285376e+00 -1.18393792e+00 -6.17340832e+00 26 4.34686934e+00 -1.87182257e+00 2.88485700e+00 27 6.69296180e+00 3.61201915e+00 2.72042918e+00 28 -4.33463516e-01 2.71066528e+00 3.12622560e+00 29 5.77727054e+00 5.51929384e+00 5.75225993e+00 30 5.25934868e-01 1.10291140e-01 -2.58239792e-02 31 -1.17674135e+00 5.06225941e-01 8.02239922e-01 32 -6.73668477e-01 -1.32684026e+00 2.09513354e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = La (Configuration in file "config-F-La.xyz") ----------------------------------------------------------------------------------------------------- Energy = 5919761.60097 Forces: 1 -2.14533186e+05 -1.60293584e+05 -1.76162840e+05 2 -6.05652280e+05 -1.06425339e+06 -1.96844307e+06 3 -3.27620379e+05 -8.77696680e+05 4.65194300e+05 4 -7.29252672e+05 -4.12138255e+06 5.57102982e+06 5 -1.62810969e+06 -4.60713426e+05 -2.46430109e+06 6 3.91782817e+05 -3.11469974e+05 -9.10655670e+05 7 1.86584419e+06 -2.16622710e+05 2.06833308e+06 8 7.73336257e+05 2.38725922e+05 1.21981095e+06 9 -4.55617596e+05 4.07923192e+06 -5.39274362e+06 10 2.19166697e+04 5.84439165e+04 -1.18798189e+05 11 -3.25822276e+06 9.21853207e+05 4.28286610e+06 12 -1.64096877e+04 1.88274694e+05 -1.12966004e+05 13 3.65104829e+06 5.24836840e+05 -4.33845644e+06 14 7.87837871e+04 3.85967260e+04 -7.35706919e+04 15 7.61973762e+04 1.16691856e+06 -1.52759018e+05 16 1.46064881e+05 9.92734498e+05 5.88461945e+05 17 -7.98301859e+05 -5.92355037e+04 -7.99560598e+05 18 -1.16204083e+06 -1.12925656e+06 -5.46709724e+05 19 8.22574217e+05 -1.60922328e+05 7.36008740e+05 20 -1.20258732e+05 1.41979562e+05 8.70788628e+04 21 2.34396679e+05 -9.50210558e+05 -1.19221950e+06 22 3.19438061e+05 -7.75832393e+05 8.34737082e+05 23 2.80372687e+05 -2.78866206e+04 2.17866622e+05 24 -1.15844433e+05 6.68890695e+05 1.50360157e+06 25 -3.73125662e+05 -6.74160769e+05 -6.82408007e+05 26 3.51611813e+06 9.44152213e+05 -3.05937250e+06 27 -6.96752445e+04 2.19469930e+05 4.87220954e+05 28 -3.85165934e+06 -2.54233526e+05 3.39768026e+06 29 9.31414679e+05 9.56180110e+05 -2.83089006e+04 30 1.02237102e+05 3.77570749e+06 -2.43227430e+06 31 5.25760134e+04 -3.75391745e+06 2.43618262e+06 32 4.62222498e+05 8.20917241e+04 5.53637246e+05 MONOATOMIC STRUCTURE (pbc=True)-- Species = La (Configuration in file "config-T-La.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6877929.84857 Forces: 1 -2.30446423e+05 -7.11937010e+04 -1.27701278e+05 2 -6.40376488e+05 -1.06630791e+06 -1.87999462e+06 3 -2.71372220e+05 -7.56617488e+05 5.06532916e+05 4 -6.24028216e+05 -4.13814495e+06 5.55192628e+06 5 -1.90456609e+06 -1.28302117e+05 -2.35022809e+06 6 3.03737042e+05 -3.24618115e+05 -8.75731333e+05 7 1.80193491e+06 -7.19081498e+04 2.16880966e+06 8 7.73253837e+05 2.39032986e+05 1.22106386e+06 9 -4.31594218e+05 4.10655001e+06 -5.31534458e+06 10 -1.13309807e+05 -5.07245186e+04 8.86542948e+04 11 -3.25803001e+06 9.21793690e+05 4.28361410e+06 12 -1.72483753e+04 4.44515719e+04 -1.29333491e+05 13 3.65924969e+06 5.25359763e+05 -4.30885964e+06 14 3.27354124e+05 -4.29634616e+05 -2.18854922e+05 15 -7.74925076e+04 1.13972438e+06 -2.23362214e+05 16 1.39073620e+05 9.63279391e+05 5.96572815e+05 17 -6.72138740e+05 -4.09872848e+04 -8.24565466e+05 18 -1.16160182e+06 -1.12905919e+06 -5.47029333e+05 19 6.04101757e+05 1.37184447e+06 1.33409827e+06 20 6.89948279e+05 6.46579403e+05 1.23453586e+05 21 2.30683661e+05 -9.07302339e+05 -1.21045412e+06 22 5.62751611e+04 -7.24238264e+05 6.25028551e+05 23 -4.18505881e+05 -5.21555247e+05 3.71786473e+05 24 -9.12414873e+04 6.66856620e+05 1.40431341e+06 25 -3.79539554e+04 -6.85104575e+05 -7.17532548e+05 26 3.89565308e+06 -3.15847385e+05 -3.74014106e+06 27 -3.73889304e+04 2.30699455e+05 3.84833718e+05 28 -3.81957968e+06 -5.69399664e+05 3.45779498e+06 29 9.30940187e+05 9.56033247e+05 -2.83878405e+04 30 -2.29021129e+05 3.84521842e+06 -2.38648108e+06 31 -2.09414581e+04 -3.75569327e+06 2.43730995e+06 32 6.44632081e+05 2.92153739e+04 3.28208756e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = Li (Configuration in file "config-F-Li.xyz") ----------------------------------------------------------------------------------------------------- Energy = 4153.51042898 Forces: 1 -3.81600455e+02 -4.20042840e+02 -2.49224992e+01 2 3.95544608e+02 4.20919863e+02 -2.57225063e+01 3 -2.19203593e+01 -5.24143651e+01 -4.54721808e+01 4 -6.10002012e+01 4.65437787e+01 -9.72156822e+01 5 -1.45567100e+03 -1.36772482e+02 -1.76121211e+03 6 3.11288374e+02 9.89626628e+02 -8.48850195e+02 7 1.29492268e+03 -1.25027046e+03 2.22313079e+03 8 -4.49245206e+02 6.56109446e+02 -5.76199654e+02 9 1.45391252e+02 -1.24300974e+03 -1.45994378e+03 10 -6.65846113e+02 1.72502836e+03 -6.96141251e+02 11 -5.00942708e+02 -1.18188631e+03 8.33880392e+02 12 -3.11981509e+02 1.25154948e+03 1.39377977e+03 13 8.55914899e+02 -8.49848146e+02 -5.01574537e+02 14 7.09584597e+01 5.83950329e+01 -6.75221733e-01 15 7.28551398e+02 1.36669516e+02 -4.44594035e+02 16 1.07890559e+03 1.08337469e+03 -1.49137689e+03 17 -8.41072168e+02 -4.40166549e+03 -4.24868202e+03 18 2.78306916e+03 1.04159274e+03 -2.42458815e+03 19 1.98246174e+02 -1.51547213e+03 6.79616745e+02 20 -2.78109918e+03 3.57801844e+03 6.29730643e+03 21 -1.05942307e+02 -7.20794011e+02 3.45178046e+02 22 5.58498878e+02 8.31276449e+02 -9.25427231e+02 23 -3.75188433e+01 -8.85750166e+02 1.28442285e+03 24 1.04716577e+03 8.49385383e+02 3.13774171e+00 25 -4.19673743e+02 4.44482278e+02 -6.73762198e+01 26 -1.20718201e+03 2.76076474e+02 8.32775613e+02 27 -7.35688725e+02 -6.47472990e+02 5.25640916e+01 28 -6.87549737e+01 4.45987679e+01 3.22251689e+01 29 -5.92098934e+02 -1.23732384e+03 1.42342272e+03 30 4.69644884e+02 4.87740311e+02 -1.16012344e+01 31 8.49660389e+02 -5.97612366e+02 1.64663388e+02 32 -1.50524069e+02 1.21894769e+03 8.54716381e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Li (Configuration in file "config-T-Li.xyz") ----------------------------------------------------------------------------------------------------- Energy = 5701.03670395 Forces: 1 -3.96315478e+02 -2.18527364e+02 2.16163992e+02 2 -4.77990742e+02 2.54249858e+03 3.01504473e+03 3 -1.26345768e+02 1.52653318e+03 -1.16106291e+03 4 1.04772730e+03 -7.81260740e+01 -5.88241592e+01 5 -1.59258975e+03 1.37782260e+02 -1.71329157e+03 6 -2.69282425e+02 1.13430214e+03 -1.35286198e+03 7 1.17915537e+03 -1.17930812e+03 2.29625560e+03 8 -4.46553305e+02 6.52208039e+02 -5.76459669e+02 9 1.94444672e+02 -1.31809302e+03 -1.38989145e+03 10 -6.80489874e+02 1.55736982e+03 -7.76514884e+02 11 -5.02495973e+02 -1.17916478e+03 8.30959521e+02 12 -1.54340989e+02 1.19305534e+03 1.55003071e+03 13 1.15336756e+03 -1.03937481e+03 2.76244314e+02 14 5.23848437e+01 -3.36330437e+01 2.14592964e+02 15 4.95897198e+02 1.62343163e+02 -6.01822099e+02 16 1.13843721e+03 9.25079223e+02 -1.53734699e+03 17 -6.21418086e+01 -4.71809441e+03 -4.57781338e+03 18 2.78101043e+03 1.03911492e+03 -2.42229864e+03 19 1.23147239e+03 -3.53367765e+03 -2.26684769e+03 20 -2.19890016e+03 3.87838893e+03 6.18907813e+03 21 -1.12827305e+02 -4.03042490e+02 4.24177250e+02 22 -4.87895485e+02 1.03095752e+03 -6.32543390e+02 23 -1.03397083e+03 -1.00769279e+03 1.60983164e+03 24 1.06512508e+03 8.61424570e+02 -2.93656975e+01 25 -7.24077808e+01 6.12344479e+02 1.06273104e+02 26 -1.28645597e+03 -1.20619587e+03 2.03657958e+03 27 -1.07832436e+03 -6.83824702e+02 -4.41311033e+02 28 -1.73133773e+00 -2.41557015e+02 -1.22231904e+02 29 -5.89671273e+02 -1.23439898e+03 1.42444894e+03 30 5.57291452e+02 3.00261121e+02 -4.61141839e+01 31 8.38124888e+02 -8.56024618e+02 -2.04912495e+02 32 -1.63707787e+02 1.37707244e+03 -2.78166354e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Lr (Configuration in file "config-F-Lr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 165931.769868 Forces: 1 -1.78178252e+02 -2.48500121e+02 -2.25745746e+02 2 1.10091071e+05 -1.99816220e+04 -7.20615128e+04 3 -2.09104495e+03 -2.33652058e+03 -4.20829755e+03 4 -1.00066920e+05 -9.27731539e+03 8.14991434e+04 5 -2.14632869e+04 -2.52311735e+04 -1.33929007e+04 6 1.72510615e+04 3.58345119e+04 -5.27365512e+03 7 6.21822191e+03 -1.20847315e+04 1.68737589e+04 8 -1.14326934e+03 -5.08619422e+03 -3.03716698e+03 9 -1.93559212e+04 1.84386483e+04 -1.67522879e+04 10 1.12452867e+04 6.85493673e+03 -1.68951948e+04 11 9.43569546e+04 -9.84895820e+04 -8.49068947e+03 12 -1.22388433e+05 9.85565983e+04 -6.07324159e+04 13 -8.17408297e+02 2.83343380e+03 -8.55475228e+03 14 1.62363664e+04 2.19109551e+04 -4.02488719e+04 15 3.25334818e+04 -5.36998651e+04 2.37231621e+04 16 -4.31663319e+04 3.73148348e+04 1.78991348e+04 17 -1.39106927e+03 -3.26040272e+02 6.63407426e+02 18 -8.63940869e+03 -6.01879570e+03 1.13492496e+03 19 -2.61832648e+04 -1.51237898e+04 1.32622591e+04 20 -1.20715578e+03 -4.48136965e+02 1.80790079e+03 21 2.05149727e+04 -2.35723800e+03 -1.33345491e+04 22 8.24840301e+03 -4.08032126e+03 1.96665006e+03 23 3.23230659e+02 -2.58337845e+02 2.50976110e+02 24 1.04531930e+04 1.25446105e+04 7.26193971e+03 25 -4.84089441e+04 -4.34911707e+04 1.75468131e+04 26 6.26785438e+04 5.19116219e+04 6.68001679e+04 27 -3.44477181e+05 2.50232658e+04 2.37923949e+05 28 -4.06819693e+02 3.03802991e+02 7.34022402e+02 29 2.26030223e+05 -1.18147857e+05 -2.80442312e+05 30 1.03305671e+03 8.39990188e+02 1.78987473e+02 31 5.42632641e+03 -2.44197163e+03 2.53896382e+03 32 1.18744244e+05 1.06761954e+05 5.15841914e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Lr (Configuration in file "config-T-Lr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 195097.708685 Forces: 1 -2.08512103e+04 5.69325833e+04 1.42349028e+04 2 1.09751363e+05 -1.98944670e+04 -7.14632705e+04 3 5.50186426e+01 3.92334965e+03 -2.75975503e+03 4 -9.91502289e+04 -9.10605717e+03 8.17782577e+04 5 -2.90744566e+04 -2.22217020e+04 -6.60658163e+03 6 1.60488468e+04 3.65723944e+04 -3.42101869e+03 7 4.76770029e+03 -8.50401696e+03 1.43920759e+04 8 -1.13813037e+03 -5.08891752e+03 -3.03463631e+03 9 -1.74141475e+04 2.31761638e+04 -5.99086796e+03 10 4.20379595e+04 -2.21008812e+04 -4.44321792e+03 11 9.43524990e+04 -9.85220847e+04 -8.49722424e+03 12 -1.22655489e+05 9.60708886e+04 -6.13598652e+04 13 -8.04778315e+02 3.28171016e+03 -6.12666553e+03 14 1.81450774e+04 1.69261326e+04 -3.74317220e+04 15 3.13315155e+04 -5.37811330e+04 2.32136668e+04 16 -4.40649051e+04 3.51255991e+04 1.82061735e+04 17 2.70466849e+04 2.53221820e+04 -3.51140866e+03 18 -8.64347962e+03 -6.02350947e+03 1.13909432e+03 19 -2.56305582e+04 -1.44401033e+04 1.24944984e+04 20 1.16560726e+03 -6.38289145e+03 -8.14027782e+03 21 2.00483478e+04 -1.71412481e+03 -1.32980584e+04 22 6.53903782e+03 -4.78932649e+03 1.69666747e+03 23 4.10381949e+02 2.76635649e+03 -9.06276933e+03 24 9.75133803e+03 1.25620405e+04 4.40902112e+03 25 -4.53658994e+04 -4.40073334e+04 1.74312051e+04 26 6.31660747e+04 4.79751010e+04 6.83531542e+04 27 -3.44566042e+05 2.50795180e+04 2.37470841e+05 28 -4.21126831e+03 -3.08835041e+04 -2.49889369e+04 29 2.26032400e+05 -1.18144126e+05 -2.80439871e+05 30 -2.71289361e+04 -2.38302990e+04 5.50184202e+03 31 2.04215551e+03 -2.71103852e+03 7.94581183e+02 32 1.18007522e+05 1.06431497e+05 4.94601656e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Lu (Configuration in file "config-F-Lu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1253971.60646 Forces: 1 -2.10824404e+04 -5.48971660e+04 -4.71905729e+04 2 1.09356796e+05 8.31923740e+04 -1.75764534e+05 3 2.34142944e+06 -1.40778265e+06 4.31668022e+05 4 -2.43701703e+06 1.35124553e+06 -2.42568129e+05 5 -2.01889861e+05 -1.10483792e+05 -1.89486769e+05 6 3.19494365e+05 1.99519595e+05 -4.51997423e+05 7 2.08941808e+05 -1.96425996e+05 3.70517519e+05 8 -3.11618241e+05 7.43511724e+04 2.71935543e+05 9 -1.52203123e+04 9.94724416e+03 -8.66172342e+03 10 -1.31273995e+05 2.11421878e+05 -5.27972078e+04 11 3.07171953e+04 -1.84861716e+04 -6.61426903e+04 12 -1.20509353e+04 2.49879759e+04 -1.51403139e+04 13 7.47719843e+04 -2.35504199e+05 -4.23198987e+04 14 1.27840849e+05 7.42238291e+04 -2.10157729e+05 15 5.31566936e+05 -5.33650640e+05 -8.70042943e+04 16 -5.08830017e+05 5.64172290e+05 2.11587473e+05 17 -2.20356291e+04 -2.31368101e+04 -2.36029168e+03 18 -5.87092507e+05 -1.38158305e+05 -7.03637484e+05 19 1.20353561e+05 -1.91232391e+05 9.80899437e+04 20 -2.27074805e+05 2.62141990e+04 2.22837870e+04 21 -9.32299913e+04 -4.25218071e+04 -1.08647410e+05 22 1.35855969e+05 -2.17348881e+05 -1.46103783e+05 23 1.32151250e+05 -2.96238890e+04 1.01170340e+05 24 5.03532732e+05 2.13140361e+05 7.17560339e+05 25 -7.39992159e+05 1.51432370e+05 -1.27297619e+06 26 -3.22146815e+03 3.12467494e+04 -7.82669534e+03 27 7.31242506e+05 -8.08718355e+04 1.32969642e+06 28 -3.24947327e+04 4.82403524e+04 1.71316710e+04 29 -1.21340031e+05 3.53616597e+04 7.09844950e+04 30 3.95772020e+04 4.73413992e+04 -5.61817841e+02 31 9.21641539e+04 1.03500090e+05 1.48268473e+05 32 -3.35325874e+04 3.05854636e+04 4.04509294e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Lu (Configuration in file "config-T-Lu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1401078.81496 Forces: 1 -4.12644487e+04 -5.26443609e+04 -1.98223360e+04 2 1.14783001e+05 9.53788437e+04 -1.43241270e+05 3 2.34198376e+06 -1.40455577e+06 4.30781945e+05 4 -2.42937011e+06 1.35420641e+06 -2.40846481e+05 5 -2.95102708e+05 9.23180735e+04 -1.83210946e+05 6 3.16359341e+05 1.99667587e+05 -4.50126660e+05 7 2.06024335e+05 -1.82112763e+05 3.75894457e+05 8 -3.11637039e+05 7.43810033e+04 2.72025918e+05 9 -2.24354516e+04 6.54898275e+03 2.39255634e+04 10 -1.90416084e+05 2.01505247e+05 5.84679442e+03 11 3.07163804e+04 -1.85015047e+04 -6.61448830e+04 12 -9.51737464e+03 1.36149334e+04 -1.57980615e+04 13 7.14802680e+04 -2.45327566e+05 -1.94223194e+04 14 2.44596989e+05 -9.81966994e+04 -2.06586388e+05 15 5.28436179e+05 -5.34767743e+05 -8.63668142e+04 16 -5.13241784e+05 5.42904911e+05 2.23752288e+05 17 -3.00279167e+04 1.27048473e+04 -1.30130632e+04 18 -5.87079195e+05 -1.37960761e+05 -7.03703533e+05 19 1.42216888e+05 -1.89827327e+05 5.65391149e+04 20 -2.32367645e+05 2.52758274e+04 3.74360068e+03 21 -3.66691566e+04 3.97717604e+04 -9.99889056e+04 22 1.34344955e+05 -2.17166643e+05 -1.46619210e+05 23 1.14042669e+05 1.40955534e+05 2.23772369e+05 24 5.03877303e+05 2.12076889e+05 7.13305208e+05 25 -7.38218571e+05 1.50866877e+05 -1.27340827e+06 26 -5.00240786e+04 -5.81289757e+04 -1.87909426e+04 27 7.41959193e+05 -8.25495609e+04 1.30443993e+06 28 -2.35135108e+04 3.08035210e+04 2.59790255e+04 29 -1.21396600e+05 3.52851347e+04 7.09624142e+04 30 5.08305240e+04 -1.23599655e+05 -1.39151786e+05 31 8.94344372e+04 1.01556222e+05 1.43344889e+05 32 1.19545078e+03 1.55167280e+04 -4.80716438e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Lv (Configuration in file "config-F-Lv.xyz") ----------------------------------------------------------------------------------------------------- Energy = 514124.157754 Forces: 1 -1.18593648e+03 -2.34050230e+03 -2.41102840e+03 2 -1.36437802e+02 -8.50245158e+03 -1.98462624e+04 3 5.92549276e+04 -2.64094525e+04 -2.26876755e+04 4 -2.94648620e+04 8.25199776e+04 -6.68097269e+04 5 -1.39073272e+04 -1.96569305e+04 -2.73724861e+03 6 1.69715899e+04 2.10707390e+04 -1.61313160e+04 7 1.52943653e+04 -9.17096086e+03 -5.69684363e+01 8 -2.04436657e+05 -2.96006429e+05 -3.00117707e+04 9 -1.16214158e+04 1.50124714e+03 -8.94233777e+03 10 -1.86456797e+05 5.22553998e+05 -8.19753451e+05 11 -2.18756586e+05 -5.52578553e+05 5.76848946e+05 12 -3.90442683e+03 3.48692089e+03 -2.57440683e+03 13 1.04408717e+05 -4.82620813e+04 -9.81726299e+04 14 9.88325046e+02 2.27444735e+03 -2.06600768e+03 15 2.22775954e+05 2.12774592e+05 -6.64053994e+04 16 2.96541102e+05 1.17823017e+05 3.10864839e+05 17 -4.79972443e+04 -6.70409393e+04 1.08393868e+05 18 2.00972340e+04 -1.38779489e+05 -2.48844244e+05 19 2.90753726e+05 -5.51102785e+05 1.35365283e+05 20 -3.97343770e+05 4.50663559e+05 -9.78416960e+04 21 -6.39874041e+04 -6.91512848e+04 -3.57152965e+04 22 1.09770714e+05 9.10341029e+04 -7.01294647e+04 23 1.59736638e+04 -1.05597121e+05 1.30151633e+05 24 9.54571534e+04 7.21818762e+03 9.37898286e+04 25 -3.14027641e+04 -1.69817248e+04 -1.40148357e+04 26 1.95365133e+04 7.49514630e+04 -4.54719000e+04 27 -2.04920161e+04 1.71649244e+05 1.79583355e+05 28 -1.53523764e+04 6.68924711e+03 1.84397170e+04 29 -3.25371925e+04 1.34450382e+05 1.01183000e+05 30 4.57577679e+03 5.64958091e+03 1.03542789e+02 31 8.68801626e+03 2.41926219e+03 1.31554892e+04 32 -2.10456463e+03 2.85073692e+03 2.74416645e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Lv (Configuration in file "config-T-Lv.xyz") ----------------------------------------------------------------------------------------------------- Energy = 656846.439283 Forces: 1 2.49215656e+05 2.49671752e+05 -3.63881590e+04 2 1.11159191e+03 8.75667473e+02 1.30404002e+03 3 5.66437883e+04 -1.61685135e+04 -2.13244587e+04 4 -2.11069033e+04 8.86803111e+04 -6.64547621e+04 5 -1.21562264e+04 -4.86987663e+03 -2.10290271e+03 6 1.52573876e+04 1.07639902e+05 1.18433534e+05 7 -6.36995256e+04 5.46239634e+04 8.18027497e+03 8 -2.04526194e+05 -2.96009392e+05 -3.00206567e+04 9 2.11761755e+03 -2.65135587e+03 -4.19350145e+03 10 -1.90419313e+05 5.16645301e+05 -8.17270229e+05 11 -2.18748402e+05 -5.52632594e+05 5.76849445e+05 12 5.67328603e+04 -7.93811449e+04 4.55411655e+03 13 1.03759458e+05 -4.86834011e+04 -9.63943517e+04 14 -2.53701543e+05 -2.52053784e+05 2.14266890e+04 15 2.14262558e+05 2.11976503e+05 -6.44404219e+04 16 2.99087180e+05 1.00455563e+05 3.17647337e+05 17 -3.05867961e+04 -4.00919550e+04 1.32509613e+05 18 2.00962860e+04 -1.38782616e+05 -2.48861643e+05 19 2.93089571e+05 -5.56153391e+05 1.19594034e+05 20 -3.97746289e+05 4.50451723e+05 -1.03330746e+05 21 -1.09331709e+05 3.95222831e+03 -3.67675928e+04 22 1.03855356e+05 8.96896172e+04 -6.94464630e+04 23 1.12410969e+04 -1.82203092e+05 -6.52265966e+03 24 9.63823743e+04 8.39559955e+03 8.31560026e+04 25 -2.04136354e+04 -1.59691492e+04 -1.65646332e+04 26 2.03590304e+04 7.24685848e+04 -4.48465297e+04 27 -2.02890496e+04 1.71795361e+05 1.78472184e+05 28 8.17456555e+03 2.55987434e+03 -1.33691399e+04 29 -3.40616175e+04 1.34282807e+05 1.01194494e+05 30 3.62153292e+04 -6.95376181e+04 1.00741324e+04 31 -8.13262452e+03 -6.86699574e+03 9.14071090e+03 32 -2.68187985e+03 -2.10987955e+03 -4.23775643e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Mc (Configuration in file "config-F-Mc.xyz") ----------------------------------------------------------------------------------------------------- Energy = 171092.542371 Forces: 1 -3.81157655e+03 -2.67205190e+03 -3.89468853e+03 2 1.17321841e+05 -6.80181475e+04 -1.64298314e+03 3 5.13529483e+03 -1.06341749e+04 -7.92237293e+03 4 -8.37761668e+03 4.72665621e+03 -1.36765624e+04 5 -5.57905438e+03 -1.67511698e+03 -8.23458417e+03 6 2.88686300e+03 -5.16076779e+03 -8.68080121e+03 7 8.50571993e+03 -1.22763188e+03 5.21278424e+03 8 -2.31696040e+04 -1.86403441e+04 -1.14242799e+04 9 -1.17211710e+05 6.94297448e+04 2.44299578e+01 10 -9.75911246e+04 1.10285717e+05 -1.24003819e+05 11 3.70196825e+03 -1.70939537e+04 -3.08681890e+03 12 -1.16027816e+04 1.35287814e+04 3.67793994e+02 13 3.66005755e+04 -9.68822566e+04 -2.01478256e+04 14 2.13414518e+03 3.38093044e+03 -2.75040133e+03 15 1.57799266e+04 2.28036113e+04 -1.34984225e+03 16 6.68790272e+04 -3.75228506e+03 1.39517627e+05 17 -2.41314176e+04 -2.74654322e+04 -4.41286432e+02 18 1.12391212e+04 1.30530758e+04 -7.22357938e+03 19 5.66168791e+03 -3.79324361e+03 8.06601774e+03 20 2.16367718e+04 -1.42051200e+05 1.75373626e+05 21 1.51046035e+03 -5.46174450e+03 2.04596650e+03 22 5.99312026e+04 -5.06134277e+04 -7.73355513e+03 23 9.38402586e+02 -4.40436500e+02 7.81108256e+02 24 1.29078194e+03 -1.93468509e+04 2.47336368e+04 25 -4.57253906e+04 1.50422507e+05 -1.59615449e+05 26 -8.23522418e+04 2.73551867e+04 -1.13561482e+05 27 2.97625882e+04 -2.21671844e+04 9.16351587e+03 28 -3.85285463e+04 1.22999658e+04 2.33515698e+04 29 -8.89058373e+04 5.85282234e+04 -3.75047929e+04 30 1.60501514e+03 4.82373141e+03 -2.57342590e+03 31 4.72507697e+04 8.36609432e+03 5.38930436e+04 32 1.07214739e+05 -1.90797561e+03 9.29374298e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mc (Configuration in file "config-T-Mc.xyz") ----------------------------------------------------------------------------------------------------- Energy = 240652.439694 Forces: 1 -1.04877570e+04 1.48947923e+02 5.06189450e+03 2 1.22237126e+05 -6.88242901e+04 9.89478734e+03 3 6.62589285e+04 6.05009409e+04 -2.65926211e+04 4 1.05144103e+03 3.96680670e+03 -1.83515693e+04 5 -5.79282764e+03 1.40551940e+04 -8.02162176e+03 6 -3.91343979e+04 -2.56845210e+04 -2.15177557e+03 7 5.56535285e+03 1.44643086e+03 6.21837384e+03 8 -2.31754342e+04 -1.86452237e+04 -1.14304134e+04 9 -7.76379849e+04 9.25444198e+04 1.01732960e+04 10 -1.34682702e+05 1.00645762e+05 -3.93958946e+04 11 3.70515519e+03 -1.72130854e+04 -3.09100146e+03 12 -6.47480683e+04 -5.82513753e+04 1.13873413e+04 13 3.78832098e+04 -9.86851732e+04 -1.57009061e+04 14 8.15409803e+03 -7.82800476e+03 -2.98518175e+03 15 1.51835378e+04 2.30613319e+04 -1.25611741e+03 16 6.66436926e+04 -6.78268806e+03 1.39042071e+05 17 -1.38069671e+04 -1.92059407e+04 -4.28483301e+03 18 1.12403039e+04 1.31318313e+04 -7.24496741e+03 19 -2.84806370e+03 5.51126529e+04 3.50045478e+04 20 2.02656592e+04 -1.48017864e+05 1.54112367e+05 21 9.19248623e+03 3.67299727e+03 -3.10142477e+03 22 4.69344256e+04 -5.13005803e+04 -4.00549266e+03 23 -1.04163727e+04 2.02389025e+04 2.47463608e+04 24 1.25222269e+03 -1.93860515e+04 2.39611794e+04 25 -3.74575195e+04 1.52020874e+05 -1.60611927e+05 26 -8.11439677e+04 -2.03715438e+04 -1.49248858e+05 27 2.88942330e+04 -2.10851911e+04 4.80019096e+03 28 -4.19259661e+04 4.89465362e+03 2.23432237e+04 29 -8.89216026e+04 5.85258337e+04 -3.75142410e+04 30 -6.39208722e+03 -2.12124909e+04 -1.56386794e+04 31 4.25288692e+04 1.09678601e+04 5.19421709e+04 32 1.51580976e+05 -1.24414147e+04 1.19397217e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Md (Configuration in file "config-F-Md.xyz") ----------------------------------------------------------------------------------------------------- Energy = 81349.0000702 Forces: 1 -9.88413077e+03 -6.63581603e+03 -6.51403502e+03 2 -8.45899717e+04 7.57826000e+04 1.38157337e+04 3 4.85284055e+03 -7.52767531e+03 3.52337016e+03 4 -1.57723700e+04 -7.62572022e+03 -6.35641859e+03 5 9.02831050e+04 -6.98555531e+04 -1.97841054e+04 6 6.54817931e+02 -4.88365815e+02 -3.38994349e+02 7 4.20299754e+03 -4.05502252e+03 -3.78470971e+03 8 1.02262119e+04 1.07542267e+04 -2.39901724e+04 9 -1.27967287e+04 -2.57020728e+04 -1.09946324e+04 10 1.50758439e+04 1.57991059e+04 -6.16613814e+03 11 8.36890053e+03 8.88477397e+03 -6.55377866e+03 12 -6.09080857e+03 1.93855520e+04 5.10988879e+03 13 -4.47657121e+03 -1.76243037e+04 -1.53851937e+04 14 2.87773625e+04 7.89114921e+03 -2.57663044e+04 15 2.35595967e+04 -3.65162220e+04 -3.15021074e+04 16 -3.05272432e+04 2.48443233e+04 2.51762291e+04 17 -2.91955239e+04 3.06018564e+03 -3.05018701e+04 18 -1.11183074e+04 5.40361411e+03 1.87431485e+04 19 2.70990416e+04 -5.68830650e+03 3.29520211e+04 20 -8.60352248e+02 5.69698338e+02 9.56426883e+02 21 -1.61177448e+03 -1.92678600e+04 1.27336110e+04 22 6.56708363e+03 6.68516420e+03 -5.05896374e+03 23 5.97985455e+03 -6.92805467e+03 1.01112510e+04 24 -8.01649492e+03 -5.62660057e+03 3.67206950e+03 25 -4.62964880e+03 -5.89880712e+03 1.26927706e+04 26 3.79069777e+03 5.26329143e+03 -6.53659683e+03 27 -1.27299425e+04 -1.62832936e+04 2.65086417e+03 28 -5.21522765e+03 4.04382904e+03 5.93811438e+03 29 -2.29648413e+04 -2.93721327e+03 2.19216853e+04 30 9.15990051e+03 2.78861096e+04 2.36097972e+04 31 9.47015657e+03 6.54083475e+03 2.40923425e+03 32 1.24115262e+04 1.58664289e+04 3.21780523e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Md (Configuration in file "config-T-Md.xyz") ----------------------------------------------------------------------------------------------------- Energy = 106507.893462 Forces: 1 -1.24237778e+04 -1.51019143e+03 -4.97858451e+03 2 -8.39136776e+04 7.56092611e+04 1.49855214e+04 3 4.94171094e+03 -6.72050347e+03 3.24606008e+03 4 -1.42698672e+04 -7.48996356e+03 -7.21326757e+03 5 9.01714884e+04 -6.99766071e+04 -1.87779612e+04 6 -6.12551368e+02 -2.78220660e+03 2.60201249e+03 7 1.83050617e+02 9.99184910e+03 -1.11990584e+04 8 1.02270651e+04 1.07559858e+04 -2.39904489e+04 9 -7.67133482e+03 -2.61908058e+04 -1.05200957e+04 10 1.62135565e+04 1.25926748e+04 -3.30786621e+03 11 8.37049828e+03 8.88398056e+03 -6.55382020e+03 12 1.55808717e+04 2.19116476e+04 -5.92171863e+02 13 -1.79518622e+03 -1.90454703e+04 -7.72956198e+03 14 2.08608741e+04 1.03426426e+04 -2.95765481e+04 15 1.39762423e+04 -4.15695506e+04 -3.07733389e+04 16 -3.11803743e+04 2.38101434e+04 2.48742613e+04 17 -2.56665540e+04 2.07360342e+04 -4.25902751e+04 18 -1.11155861e+04 5.41936937e+03 1.87403354e+04 19 3.80160157e+04 1.97038933e+04 4.33217750e+04 20 1.12682976e+02 6.31827596e+02 -7.42283531e+02 21 -1.43119987e+03 -1.87832006e+04 1.25719862e+04 22 3.75419909e+03 7.03275878e+03 -4.67473940e+03 23 4.64405535e+03 -6.59265719e+03 1.03657529e+04 24 -8.52864304e+03 -5.85835144e+03 8.97428102e+02 25 3.38408535e+03 -1.14395572e+04 1.41146843e+04 26 8.84373685e+03 -6.87996164e+03 -1.55892098e+04 27 -1.50092507e+04 -1.71670239e+04 -5.09057252e+03 28 -1.75163906e+04 -2.66302942e+04 1.90137314e+04 29 -2.29839677e+04 -2.94414941e+03 2.19236830e+04 30 -6.72521214e+03 2.07885767e+04 3.55931805e+04 31 8.90520657e+03 7.00772040e+03 -4.58454511e+01 32 1.26582336e+04 1.63621292e+04 1.69523716e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Mg (Configuration in file "config-F-Mg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1276.38482465 Forces: 1 -9.77757333e+02 1.67563795e+01 -3.96000784e+02 2 7.91221019e+02 1.66340103e+03 -1.98677359e+03 3 2.18388905e+02 -1.78937809e+03 2.28816992e+03 4 -4.60287324e+01 5.56814114e+01 -5.58668699e+01 5 -2.81471652e+02 -3.16705750e+02 -1.02187640e+02 6 4.95524477e+02 -8.74874810e+01 -9.78604179e+01 7 9.17423989e+01 -1.01116332e+02 7.95229991e+01 8 -5.39553773e+02 -2.94439287e+02 -3.92343674e+02 9 -9.68305804e+00 -2.03689429e-01 -5.92310209e+00 10 1.26967308e+01 1.02280330e+01 -1.71652529e+01 11 -9.04786193e+01 2.30947462e+01 3.90105882e+00 12 -1.99491972e+01 7.80794281e+00 2.44413767e+00 13 -3.33519101e+02 4.17184714e+02 -2.36863003e+02 14 2.24276163e+01 2.92959770e+01 -1.24424261e+01 15 3.24755895e+02 5.95954342e+02 -1.78794671e+02 16 1.97055489e+02 9.80137333e+00 -1.85320344e+02 17 -2.79439749e+01 -6.39932865e+01 4.11453455e+01 18 -3.09947746e+02 1.44835855e+02 -7.92111196e+01 19 -5.86940447e+02 -2.91179610e+02 4.01429520e+02 20 -2.09974319e+01 -2.83253466e+01 2.64002090e+01 21 6.70459545e+02 -3.35395321e+02 -5.35110838e+02 22 4.85578130e+02 -3.62343015e+02 6.61100493e+02 23 3.74635636e+01 -1.47877481e+01 2.36325784e+01 24 1.09076578e+02 3.41943312e+02 3.12810508e+02 25 -3.83874221e+01 1.05910246e+02 5.41519568e+01 26 -2.57220423e+02 3.28205891e+01 1.19755144e+02 27 -6.21692504e+01 -1.26089374e+02 7.25601433e+01 28 -4.28818481e+01 3.85577536e+01 7.49246612e-01 29 -5.78663250e+00 1.64261485e+02 1.22703773e+02 30 2.28927021e+01 6.56217311e+00 1.18230389e+01 31 1.29088612e+01 3.03188730e+01 4.33110903e+01 32 1.58524731e+02 1.17028102e+02 1.62525673e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mg (Configuration in file "config-T-Mg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1471.10659834 Forces: 1 -8.75259659e+02 3.22074479e-02 -4.06191239e+02 2 7.86122033e+02 1.66428100e+03 -1.95358680e+03 3 2.28579537e+02 -1.70626392e+03 2.31445201e+03 4 -1.90087689e+01 5.33013968e+01 -6.74731776e+01 5 -3.20869817e+02 -3.25205369e+02 -2.79264726e+01 6 4.34067926e+02 -2.95690905e+01 -5.43191329e+01 7 5.14552017e+01 -3.31909063e+01 1.22924905e+02 8 -5.39229096e+02 -2.94712463e+02 -3.92495574e+02 9 -3.99792497e+01 5.86413753e+01 1.24282671e+02 10 4.11264520e+01 -2.43798541e+01 1.27517564e+01 11 -9.04754000e+01 2.30025769e+01 4.79144816e+00 12 4.79591898e+01 -3.91527502e+01 -5.82404052e+01 13 -3.31746026e+02 4.19177915e+02 -2.29644820e+02 14 2.99479273e+01 -4.63741887e+01 -4.95257562e+01 15 2.87845283e+02 5.93381455e+02 -2.04539226e+02 16 1.86052277e+02 -5.24847143e+00 -1.82610556e+02 17 -6.57771902e+00 -3.65121626e+01 4.69338368e+01 18 -3.10111412e+02 1.44618642e+02 -7.89841412e+01 19 -5.93865117e+02 -2.51635169e+02 3.94894026e+02 20 9.42974830e+01 -1.52390384e+02 -6.96349854e+01 21 6.74627785e+02 -3.19035412e+02 -5.34851566e+02 22 4.23033084e+02 -3.91666911e+02 6.69528651e+02 23 7.19464731e+01 -3.59085657e+01 -4.97051850e+01 24 9.36308645e+01 3.73860688e+02 2.54133661e+02 25 1.17141733e+02 1.45515557e+02 -2.24371001e+01 26 -2.58512385e+02 6.17247162e+00 1.03537724e+02 27 -3.20393458e+01 -1.42870813e+02 2.95317752e+01 28 -7.22620226e+01 3.12571788e+01 -4.00659409e+01 29 -5.62268392e+00 1.64376062e+02 1.22891948e+02 30 -6.47862829e+01 -6.54491970e+00 8.56489577e+01 31 -1.79204043e+02 7.67198346e+01 1.19831211e+02 32 1.71715778e+02 8.63229941e+01 1.60974954e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Mn (Configuration in file "config-F-Mn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 5880.54080744 Forces: 1 -3.61949263e+02 -1.72563928e+02 -1.83214618e+02 2 5.52254380e+01 4.54815093e+02 -4.32943547e+02 3 -3.57402142e+02 -8.58091652e+02 3.62981316e+02 4 -2.20167862e+02 -4.77683791e+02 1.93288047e+02 5 -5.54445365e+01 -2.40322617e+02 -1.54142891e+02 6 6.02223607e+01 1.67239701e+02 -3.55221052e+02 7 2.99580461e+02 -2.47162290e+02 3.85982848e+02 8 9.06402248e+02 4.89851775e+02 -4.16834228e+02 9 -2.28743459e+02 -4.55386920e+01 -4.17996712e+02 10 3.84408427e+03 1.39077212e+02 -7.25328194e+03 11 7.87456119e+02 -7.71026485e+02 1.37208072e+02 12 -4.40643496e+03 1.18213105e+03 6.99700472e+03 13 -9.77298961e+01 1.85962818e+01 -1.14001108e+02 14 -6.75471075e+01 1.31962008e+03 -1.52195280e+03 15 4.23734156e+02 -1.25311269e+03 1.42425254e+03 16 -7.88043059e+02 1.15421464e+04 -7.52336783e+03 17 -6.23405913e+01 -8.19784430e+01 -9.84242251e+01 18 -3.60362803e+02 -2.72577128e+02 8.68323842e+01 19 4.70713420e+02 -5.07310153e+02 1.11313292e+02 20 -5.76348638e+02 4.73836023e+02 1.77246967e+02 21 -1.91133534e+02 -1.86460919e+02 -1.06677392e+02 22 5.76182210e+02 -5.11562028e+02 -8.34814678e+02 23 2.76169721e+02 -2.89755543e+01 2.33516808e+02 24 -5.83260741e+02 -3.93562241e+02 4.64615431e+02 25 -3.91958215e+02 -1.31928782e+02 -4.62119309e+01 26 3.75879840e+03 1.82655765e+03 -4.35786663e+03 27 -6.81634343e+02 -1.93270338e+03 6.45291891e+02 28 -4.84467071e+03 -1.73995984e+02 3.69581364e+03 29 6.55922677e+02 -1.13705049e+04 7.59053245e+03 30 1.67902392e+02 2.22910570e+02 -9.47114589e+01 31 3.63182697e+02 5.98996566e+02 6.75653620e+02 32 1.62959529e+03 1.22128324e+03 7.30129006e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mn (Configuration in file "config-T-Mn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 7815.97960879 Forces: 1 -6.75956463e+02 7.69978330e+02 -3.92989937e+02 2 2.13691503e+02 1.01211475e+03 4.22175772e+02 3 -3.24805747e+02 -7.05768064e+02 3.61538186e+02 4 8.75749598e+01 -4.55110930e+02 2.32809071e+02 5 -1.37255999e+02 -5.96342869e+01 -6.57302821e+01 6 1.25439658e+03 -1.04928495e+02 1.82887166e+03 7 5.35050162e+00 -3.58166103e+02 4.26796311e+02 8 9.07384697e+02 4.87909659e+02 -4.17367016e+02 9 6.50994691e+02 -3.43767919e+02 -9.59477362e+02 10 4.35587064e+03 -2.53936806e+02 -6.44785713e+03 11 7.85972887e+02 -7.69216349e+02 1.35536804e+02 12 -4.30519717e+03 5.19810507e+02 7.35722026e+03 13 -1.18968521e+02 -2.22591391e+01 1.59680349e+02 14 -1.23859257e+02 1.81655263e+03 -8.44049287e+02 15 -3.77142561e+02 -9.78582967e+02 2.02053081e+03 16 -7.69381534e+02 1.13747317e+04 -7.60105325e+03 17 1.05931319e+03 1.03661115e+03 -1.30128057e+03 18 -3.61775169e+02 -2.73756505e+02 8.87287158e+01 19 4.68468849e+02 -5.71528696e+02 -4.75434186e+02 20 -4.72546328e+02 5.33960983e+02 8.90934650e+01 21 -2.49525176e+02 1.81420069e+02 -6.43106838e+01 22 3.16786698e+02 -6.23275028e+02 -8.21188060e+02 23 -6.60585359e+02 2.32115224e+02 1.24196946e+03 24 -1.78844064e+03 -2.26692787e+02 -1.78175133e+03 25 -6.00738697e+01 -1.09583323e+02 -9.10178432e+01 26 3.88596628e+03 1.33315619e+03 -4.60842881e+03 27 -6.60827771e+02 -2.07029755e+03 4.02990039e+02 28 -4.92794752e+03 -6.80907217e+02 3.50313816e+03 29 6.57661156e+02 -1.13695377e+04 7.59097803e+03 30 -5.72066812e+02 -6.56766067e+02 -4.46511348e+02 31 2.72099714e+02 1.91524597e+02 -8.55300276e+01 32 1.66482354e+03 1.14383020e+03 5.41920019e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Mo (Configuration in file "config-F-Mo.xyz") ----------------------------------------------------------------------------------------------------- Energy = 101205.606226 Forces: 1 -6.40768441e+02 -4.72368571e+02 -6.92730245e+02 2 -4.78356389e+04 -9.79174904e+03 -6.14209453e+04 3 -2.54492254e+04 -1.25919385e+04 -3.28498323e+04 4 -3.16424764e+03 -4.68873186e+01 -1.31294968e+04 5 3.33868904e+02 -2.86678854e+03 -2.53300240e+03 6 4.07904833e+03 -1.92582346e+02 -1.25922947e+04 7 4.19167802e+03 -9.70042024e+03 2.62271312e+03 8 6.08959833e+04 -1.69776487e+04 4.72522360e+04 9 -2.58645473e+03 -1.15552378e+03 -1.40395881e+03 10 -7.07938370e+03 3.69178378e+04 -3.37342535e+04 11 -9.08268167e+03 -9.43742056e+03 3.08276750e+04 12 -1.27971864e+04 5.05723740e+02 -6.71225134e+03 13 -3.87509289e+04 -4.33804901e+04 -6.09902842e+03 14 4.13119861e+04 4.50323516e+04 -1.67067702e+03 15 1.12719444e+04 2.23793058e+04 -1.51671485e+04 16 -4.31485457e+03 1.32546483e+04 -6.09406489e+03 17 -1.05724226e+04 -6.95739916e+03 9.12863513e+03 18 -1.32287417e+04 8.25991378e+03 -1.00775400e+03 19 -6.20058584e+04 -6.15540529e+04 2.03793849e+04 20 -2.02195737e+04 -4.18289475e+04 3.63944548e+04 21 3.40505145e+04 -7.37267370e+03 2.39282927e+04 22 5.30951474e+03 -1.92375322e+04 2.27154815e+04 23 1.01776939e+03 -9.27060667e+02 6.47142617e+02 24 7.60134829e+04 5.01766528e+04 -3.18515424e+03 25 -1.52355710e+04 2.24630673e+04 -3.03263528e+04 26 1.08283440e+04 2.53077327e+03 7.88729679e+03 27 1.70533473e+04 2.81905904e+04 6.22131324e+03 28 -1.43714492e+03 8.22497666e+03 7.24773529e+03 29 1.97519862e+03 3.01027981e+03 6.36813787e+03 30 6.25371420e+03 6.59982858e+03 -1.60908658e+03 31 2.26602393e+03 -6.16638528e+03 5.54875447e+03 32 -2.45173617e+03 3.11191913e+03 3.05877855e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mo (Configuration in file "config-T-Mo.xyz") ----------------------------------------------------------------------------------------------------- Energy = 167624.37811 Forces: 1 4.21941201e+03 -1.02295187e+02 -5.18049944e+03 2 -4.80871985e+04 -6.73342798e+03 -5.45328334e+04 3 -1.02468694e+04 6.57452968e+04 -9.93410591e+04 4 1.08792271e+04 -4.10746260e+02 -8.24083578e+03 5 -1.42978681e+03 8.86727286e+02 5.83209674e+03 6 -7.84295433e+03 1.16096158e+02 -1.69280353e+04 7 -1.52938640e+04 1.53907004e+03 -5.26000193e+03 8 6.09059251e+04 -1.69898508e+04 4.72377146e+04 9 1.38877253e+04 7.32848406e+03 2.85264978e+04 10 -7.13560257e+03 3.41970461e+04 -3.32780214e+04 11 -9.09183768e+03 -9.44881732e+03 3.08100175e+04 12 -6.31084427e+03 -2.70598975e+04 -1.66643800e+04 13 -4.68231513e+04 -5.04351793e+04 1.09978307e+04 14 4.10612012e+04 5.71354029e+04 2.45051619e+04 15 5.13682383e+03 2.46685102e+04 -1.73060979e+04 16 -5.07804251e+03 4.01225603e+03 -8.55040136e+03 17 -5.38769446e+03 1.73027625e+04 2.98154833e+04 18 -1.32363141e+04 8.32314905e+03 -9.90432235e+02 19 -6.37382491e+04 -6.32259301e+04 1.32656526e+04 20 -1.49855053e+04 -5.49677805e+04 2.13411142e+04 21 3.48194078e+04 9.80493098e+02 2.65903587e+04 22 -4.21305851e+03 -2.38737654e+04 2.35128636e+04 23 5.04930974e+03 1.91958391e+04 4.60875030e+03 24 7.67312171e+04 5.03630293e+04 -5.93654280e+03 25 -6.72730287e+02 2.44045869e+04 -3.44808065e+04 26 3.49172468e+03 -8.26790129e+04 7.55364668e+04 27 1.72221549e+04 2.82968942e+04 4.41322204e+03 28 4.76341809e+04 1.59586204e+04 2.38895696e+04 29 1.97028550e+03 3.02470733e+03 6.37099074e+03 30 -2.80485628e+04 -1.03641905e+03 -3.42236639e+04 31 -2.17863607e+04 -3.01153493e+04 -2.53860430e+04 32 -1.35999688e+04 3.59950021e+03 -1.09541369e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Mt (Configuration in file "config-F-Mt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 22606.7507951 Forces: 1 -4.26161513e+03 -3.18253559e+03 -1.76381226e+02 2 2.70693467e+03 6.84029992e+03 -4.02426631e+03 3 -1.37421552e+02 -3.97888643e+03 5.34111761e+03 4 -3.45882903e+04 3.33826164e+02 -3.27643466e+04 5 1.82007511e+03 -2.85590658e+02 -1.42960542e+03 6 8.84258582e+02 -7.16479763e+02 5.81673126e+01 7 3.48936539e+03 -3.66569276e+04 -2.88510144e+04 8 -2.08398551e+03 -8.61078068e+03 -6.50757453e+03 9 -3.13700128e+02 2.01935802e+02 -2.22416872e+02 10 4.66711396e+02 1.01063700e+02 -5.15406046e+02 11 3.77740787e+03 1.51363135e+03 -1.50083441e+03 12 -1.93556529e+03 2.26465106e+03 1.70672947e+02 13 -1.02836416e+03 -2.27837926e+02 -7.09032359e+02 14 1.83437123e+03 1.34101233e+03 -3.11003556e+03 15 4.95183203e+03 -7.32861401e+02 -2.38467971e+03 16 -6.59384724e+03 3.58399438e+03 -5.48901209e+03 17 -2.58528620e+03 -2.89443523e+03 -4.80673565e+02 18 3.63432050e+04 -5.41999085e+03 2.93614169e+04 19 -7.94661457e+03 -2.26973879e+03 5.71059945e+03 20 -3.54110555e+02 4.81824548e+02 9.36239073e+02 21 4.88915893e+03 -2.62897631e+03 -4.96323712e+03 22 -2.35294111e+03 3.67115875e+04 2.83508934e+04 23 1.13451009e+03 -8.47011877e+02 3.31067259e+02 24 2.41629252e+03 3.99342438e+03 1.37168491e+03 25 -3.72520676e+03 4.65724242e+03 2.31658930e+03 26 1.07234628e+03 9.47729622e+01 -1.62988343e+03 27 1.35848868e+03 -1.93679970e+03 1.25581009e+03 28 -1.83131078e+03 2.24821744e+03 1.58137501e+03 29 -3.38047684e+03 4.17991475e+03 1.21796633e+04 30 6.11518720e+03 1.58353930e+03 5.14045051e+03 31 3.75100279e+02 -1.33805030e+02 1.18789797e+02 32 -5.16509195e+02 3.91719852e+02 5.33862855e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mt (Configuration in file "config-T-Mt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 29707.4948369 Forces: 1 -4.06185038e+03 -4.37410305e+03 2.03482823e+03 2 3.37924703e+03 6.84147614e+03 -3.16560181e+03 3 -2.14300351e+00 -2.64394262e+03 6.30516911e+03 4 -3.44405848e+04 3.03237493e+02 -3.27904782e+04 5 4.94699440e+02 1.29661789e+03 -6.96214520e+02 6 2.74973297e+02 1.39600153e+02 1.51874900e+03 7 3.22777852e+03 -3.05448686e+04 -3.12199364e+04 8 -2.07816852e+03 -8.61472742e+03 -6.51573627e+03 9 -1.38804010e+04 -4.41882110e+03 1.42319916e+04 10 2.06663543e+03 -1.37684802e+03 5.20315340e+02 11 3.77152174e+03 1.51992646e+03 -1.50813015e+03 12 -1.87847067e+03 2.13614477e+03 1.84537551e+02 13 -6.94615706e+03 -1.03497334e+02 8.72712390e+03 14 3.21283276e+03 -3.42680869e+02 -1.91122354e+03 15 4.80543857e+03 -7.10654353e+02 -2.39484378e+03 16 -6.59361520e+03 3.24021500e+03 -5.57635856e+03 17 -3.16371548e+03 -1.83583849e+03 -5.00789386e+02 18 3.63316933e+04 -5.42844357e+03 2.93667215e+04 19 -7.52582966e+03 -9.02290377e+02 6.32316773e+03 20 -1.64870991e+02 1.67724103e+03 -2.39121847e+03 21 4.62514687e+03 -1.13334281e+03 -5.68664720e+03 22 -2.48231660e+03 3.67369047e+04 2.83716345e+04 23 8.39887469e+02 -1.76353971e+03 -1.30491831e+03 24 2.37541244e+03 4.00316037e+03 9.96182180e+02 25 -3.69066026e+03 4.66146352e+03 2.34651840e+03 26 1.08763289e+03 -2.53426174e+03 -2.21734927e+03 27 1.52876858e+04 3.53526306e+03 -1.29014273e+04 28 -3.53479718e+03 1.94823109e+03 -4.78802956e+02 29 -3.37330055e+03 4.18849628e+03 1.21821358e+04 30 6.45121602e+03 -4.61909314e+03 7.42365714e+03 31 6.26946977e+03 -9.45942704e+01 -9.31839131e+03 32 -6.84390013e+02 -7.86430456e+02 4.53354465e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = N (Configuration in file "config-F-N.xyz") ----------------------------------------------------------------------------------------------------- Energy = -217.218987752 Forces: 1 2.18835067e+00 2.67376710e+00 2.65751149e+00 2 3.91284076e+00 8.20327503e+00 4.69815463e+00 3 3.78249677e+00 8.60587876e+00 6.24022465e+00 4 1.15604815e+01 5.08842871e+00 6.77498036e+00 5 -2.06090411e+00 8.21750905e+00 8.16934808e+00 6 -7.73327846e+00 5.06906429e+00 1.05580437e+01 7 -1.20577963e+01 1.05503405e+01 1.06527492e+01 8 6.33701937e+00 4.44254070e+00 8.17781619e+00 9 1.25257169e+01 -4.50562721e+00 9.26281682e+00 10 -8.61902624e-01 -1.25086462e+01 1.34756788e+01 11 8.27666977e+00 6.86747509e-01 8.20916956e+00 12 1.05780998e+01 -8.45802626e+00 -1.55285013e+00 13 -6.75204941e+00 -5.12042152e+00 1.11926974e+01 14 -3.46236221e+00 -3.97344233e+00 3.62140030e+00 15 -1.31628527e+01 -8.25213380e+00 -4.15707779e+00 16 -5.45569329e+00 -1.41774672e+01 6.26498800e+00 17 7.27178407e+00 6.57752493e+00 -2.91927301e+00 18 -9.00448883e+00 1.26061973e+01 -2.75262891e+00 19 -2.83706920e+00 7.48194338e+00 -6.01820228e+00 20 9.98711896e+00 2.35413322e+00 -1.34963822e+01 21 1.08406813e+01 1.79874896e+01 -1.05949618e+01 22 -2.16329347e+01 -9.41123641e+00 -7.50160033e-01 23 -6.04409286e+00 9.21759438e+00 -1.13072372e+01 24 8.48824684e+00 1.24389411e+01 -1.12992527e+01 25 1.90235238e+01 -1.32899410e+01 -1.31765220e+00 26 1.65250554e+01 -2.29329998e+01 3.76048049e+00 27 7.12032319e+00 8.25214487e+00 -1.83986665e+01 28 7.28709147e+00 -5.92606395e+00 -5.28649915e+00 29 -1.28775687e+01 6.20726177e+00 -4.04357159e+00 30 -1.81178248e+01 -1.19096279e+01 1.02918802e+01 31 -2.24659973e+01 7.04904962e+00 -1.33490801e+01 32 -1.17868498e+00 -2.32441983e+01 -1.67644441e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = N (Configuration in file "config-T-N.xyz") ----------------------------------------------------------------------------------------------------- Energy = -426.990809014 Forces: 1 -1.06520202e+01 -1.24468498e+01 -6.34666150e+00 2 1.73757493e+00 5.93073871e+00 -7.24426016e+00 3 1.90743354e+00 -8.55556282e+00 5.06785247e+00 4 -8.96256895e+00 1.02099214e+01 1.18045421e+00 5 -1.34961985e+01 5.24201030e+00 -7.75185241e+00 6 1.08264181e+01 7.62406178e+00 4.27185065e+00 7 -1.17882874e+01 -9.55973577e+00 9.68240217e+00 8 7.82402372e+00 3.59387497e+00 7.72152090e+00 9 5.45667901e-01 -8.56495799e+00 -1.36641688e+01 10 -2.69872362e+00 -7.56381592e+00 3.23858099e+00 11 7.17683162e+00 2.28627951e+00 7.51755387e+00 12 2.31358962e+00 4.84822925e+00 -5.01698472e+00 13 -9.35398234e+00 -4.36045657e+00 -1.15783837e+01 14 1.87457296e+01 1.08105350e+01 -4.79474530e+00 15 2.64262922e+00 -1.47195097e+01 -1.96739602e+00 16 3.34080462e+00 1.66048268e+01 1.31287006e+01 17 -1.28460196e+01 -3.56162021e+00 2.62739919e+00 18 -1.00462005e+01 1.20626332e+01 -2.03111309e+00 19 4.97589799e+00 3.62616527e+00 1.35168428e+01 20 2.19542216e+00 9.36514355e+00 8.62298702e+00 21 9.63388164e+00 -6.44386759e+00 -1.66474745e+01 22 -8.80386846e+00 -1.26381623e+01 -2.41341840e+00 23 9.99260707e+00 -3.68837166e+00 -9.01879350e+00 24 8.66140537e+00 1.27657833e+01 2.34241995e+00 25 5.95361235e+00 -8.81391151e+00 -1.10066275e+00 26 1.72798713e+01 -1.03400265e+01 1.00158268e+00 27 9.44558151e+00 7.72930453e+00 3.11498718e+00 28 -1.00400880e+01 -2.37411887e+00 1.12144180e+01 29 -1.23393478e+01 7.52517701e+00 -3.69750573e+00 30 -3.59961810e+00 7.95351465e-01 1.52671924e+01 31 -1.25594803e+01 8.55500013e+00 -3.78415891e+00 32 1.98742151e+00 -1.59440690e+01 -1.24591656e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Na (Configuration in file "config-F-Na.xyz") ----------------------------------------------------------------------------------------------------- Energy = 84020.7748448 Forces: 1 -2.66019020e+03 2.76229941e+01 -2.29912546e+03 2 -1.22365391e+04 1.04681430e+04 -4.68263352e+03 3 -2.23769237e+03 -2.87107927e+03 6.60351055e+03 4 -1.68752937e+03 -1.33363200e+02 -9.48842142e+02 5 9.82826675e+03 -1.27373495e+04 -5.50299100e+03 6 4.38437975e+04 -2.37929480e+04 -4.02566447e+04 7 5.23997523e+03 -2.61558215e+03 -2.64397481e+03 8 -1.08451897e+05 -8.72163975e+04 3.91093742e+04 9 -1.99012665e+04 -1.45969679e+04 -4.10380084e+03 10 1.58617890e+04 1.71860241e+04 -5.41548969e+03 11 3.67740750e+03 -4.18226893e+03 6.36015895e+03 12 -8.77742061e+03 4.70631896e+03 -7.60054330e+03 13 -1.47010667e+04 2.69854780e+04 -4.42043395e+04 14 3.53635152e+03 2.36440198e+03 -3.60044083e+03 15 9.74596458e+04 7.78432370e+04 3.39011526e+04 16 -3.91147277e+03 9.70688983e+03 1.88398956e+03 17 -1.86292233e+04 -2.97675638e+04 -2.09874949e+04 18 2.55894723e+04 -1.31268959e+02 -3.24189851e+04 19 -1.97865970e+02 -5.03842872e+03 3.75978938e+03 20 -1.57132742e+04 2.82786501e+04 4.62659002e+04 21 -2.75579237e+04 -9.89849828e+03 -4.26030469e+04 22 1.17429278e+03 -4.15934785e+03 -4.27497054e+03 23 2.47240224e+04 5.99008495e+03 4.67335704e+04 24 2.92397503e+04 -3.64357231e+04 9.45536540e+03 25 -4.69215654e+03 -6.63577060e+03 2.72464048e+03 26 9.40902893e+03 5.91883621e+03 3.81150808e+03 27 -2.65460022e+04 3.61502307e+04 2.15368722e+03 28 -5.95522549e+02 1.18230925e+03 1.85148203e+03 29 -9.74028842e+03 -1.75963532e+03 7.66126297e+03 30 5.18698038e+03 6.12661054e+03 -2.32366081e+02 31 1.04906871e+03 4.70595360e+03 7.59399534e+03 32 2.41748196e+03 4.33140197e+03 1.90630182e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Na (Configuration in file "config-T-Na.xyz") ----------------------------------------------------------------------------------------------------- Energy = 106391.149254 Forces: 1 -3.34464608e+03 3.38237655e+03 2.25469535e+03 2 -1.31516860e+04 1.06664706e+04 -8.78709664e+02 3 -1.90190984e+03 -3.29552146e+02 6.86336107e+03 4 4.97926232e+02 9.29016755e+02 -1.19955455e+03 5 1.19781134e+04 -6.27877888e+03 1.03720317e+04 6 4.32994621e+04 -2.32717473e+04 -3.96750084e+04 7 9.53416583e+02 -3.13788790e+03 -5.02511231e+03 8 -1.08458452e+05 -8.72176071e+04 3.91075061e+04 9 -1.91822262e+04 -1.66578987e+04 -1.26068665e+03 10 2.37475240e+04 8.29131087e+03 1.60334786e+04 11 3.67338768e+03 -4.21797176e+03 6.36316942e+03 12 -7.23153978e+03 3.88385617e+03 -8.97688749e+03 13 -1.52814172e+04 2.68682908e+04 -4.29804966e+04 14 8.26056562e+03 -2.99573432e+03 1.99559516e+03 15 9.70592698e+04 7.79279362e+04 3.38607758e+04 16 -3.50129068e+03 8.71126836e+03 2.28318376e+03 17 -1.27690634e+04 -3.19654715e+04 -1.90368408e+04 18 2.56021219e+04 -8.72621869e+01 -3.24192635e+04 19 -1.94883034e+04 1.53189364e+04 -7.60803003e+03 20 -1.28696130e+04 2.83453185e+04 4.65208398e+04 21 -2.91876326e+04 -5.28442305e+03 -4.36367567e+04 22 -4.51666693e+03 -8.62396403e+02 -5.32423893e+03 23 2.87301085e+04 1.05617085e+04 3.92192614e+04 24 3.02034956e+04 -3.60366341e+04 6.05472495e+03 25 4.93517353e+02 -8.18766621e+03 1.56824410e+03 26 9.30817405e+03 5.10179561e+03 3.91457348e+03 27 -2.62842922e+04 3.56411449e+04 1.14035689e+03 28 -1.59077412e+04 2.79902297e+03 -1.80588778e+04 29 -9.74667620e+03 -1.79836923e+03 7.65589456e+03 30 2.06426112e+03 4.05675276e+03 6.34823673e+02 31 -8.00006719e+02 4.15134091e+03 6.80283834e+03 32 1.77518191e+04 -1.83071460e+04 -6.56489060e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Nb (Configuration in file "config-F-Nb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 427603.223367 Forces: 1 -2.76108372e+04 -1.51457380e+04 -2.54826515e+04 2 -1.14698746e+03 1.63218531e+05 -1.31779969e+05 3 -9.82692122e+03 -1.69509405e+05 1.39450293e+05 4 -6.27101677e+04 1.08052618e+05 -9.02942166e+04 5 2.48767175e+04 -5.01763120e+04 -8.33407412e+04 6 7.17820458e+04 -7.45764145e+04 -4.65736724e+04 7 2.27558994e+04 -8.22694176e+04 -6.65579139e+04 8 -5.18082415e+03 8.78513742e+04 1.42860527e+04 9 -3.85411569e+03 -7.30610531e+03 -1.45492892e+04 10 -2.91360210e+04 5.27694712e+03 -4.04061274e+04 11 -3.12197045e+04 -1.73269880e+05 -7.74903330e+04 12 -1.53926072e+04 9.10863137e+04 -7.37792545e+04 13 -7.48424586e+05 -6.93453513e+04 -4.12868438e+05 14 1.98106851e+03 5.28779579e+03 -4.49120428e+03 15 6.94812449e+05 1.41202326e+05 4.47599671e+05 16 1.10631072e+05 3.43868300e+04 -2.77745967e+04 17 -2.28494030e+04 -1.69853852e+05 8.11535632e+04 18 1.20055340e+05 5.76745509e+04 -5.63194392e+04 19 6.02319759e+03 -8.88498023e+03 5.79971429e+03 20 -8.13191869e+04 2.39984126e+03 7.68424913e+04 21 -4.91568218e+03 -5.26971941e+04 4.76927668e+04 22 2.60413696e+04 8.26233177e+04 7.68086870e+04 23 4.43782821e+03 -4.41014701e+03 4.59309192e+03 24 2.76211897e+04 -3.65944990e+04 2.47574750e+04 25 -3.10324637e+04 -3.77054770e+05 -2.30269785e+05 26 -4.58389563e+04 1.53885587e+05 1.33340878e+05 27 -2.99462865e+04 3.50624457e+04 1.66882632e+04 28 1.75214230e+04 3.03062236e+05 3.22854991e+05 29 -4.40104573e+03 8.29625146e+03 -2.71277439e+04 30 2.08507362e+03 2.72972130e+04 -1.90490727e+04 31 2.42237307e+04 -1.88829690e+04 3.16195873e+04 32 -4.26098271e+01 3.31285610e+03 4.66692343e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Nb (Configuration in file "config-T-Nb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 610613.474794 Forces: 1 -3.86683302e+04 -5.43937580e+03 1.37005865e+04 2 -2.41122481e+03 1.59726234e+05 -1.20076965e+05 3 -1.16987776e+04 -1.60944177e+05 1.40890725e+05 4 1.72852104e+05 1.78320931e+05 -2.24799255e+05 5 2.80037236e+04 -4.41704058e+04 -7.42122331e+04 6 1.06987557e+05 -6.96166850e+04 3.37712270e+03 7 -5.68655480e+04 -1.29095436e+05 -7.96567316e+04 8 -5.19627785e+03 8.83185468e+04 1.43047533e+04 9 1.85404252e+04 -7.43413983e+03 -2.35562966e+04 10 -3.51391739e+04 -1.67110134e+04 -2.17377531e+04 11 -3.12399892e+04 -1.73275519e+05 -7.75037143e+04 12 3.76305633e+04 9.17200857e+04 -8.75210418e+04 13 -7.47667654e+05 -6.61764188e+04 -4.07014042e+05 14 -8.14670869e+03 -1.11897214e+04 -3.37667180e+03 15 6.51273279e+05 1.21964169e+05 4.51270772e+05 16 1.07550519e+05 1.54646503e+04 -4.21102363e+04 17 -6.77433561e+03 -1.62289403e+05 9.16751208e+04 18 1.20171331e+05 5.77419758e+04 -5.62963628e+04 19 2.33029621e+04 2.25477408e+03 -3.72627825e+04 20 -5.70301538e+04 2.19072649e+04 6.73028867e+04 21 1.32790135e+04 1.68152448e+04 5.78404061e+04 22 -1.58619903e+05 8.58154490e+04 2.14881725e+05 23 -2.14439416e+04 -2.01233866e+04 -1.46415262e+04 24 -1.26271261e+04 -3.11972961e+04 -2.91467489e+04 25 3.39673569e+04 -3.87120682e+05 -2.85435416e+05 26 -7.58162534e+04 1.16075735e+05 1.28736949e+05 27 -2.77613964e+04 3.89714874e+04 7.36161602e+03 28 2.14537112e+05 4.27679137e+05 3.18726345e+05 29 -4.48032014e+03 8.25733191e+03 -2.70987388e+04 30 -4.44071807e+04 1.81367539e+04 -1.04275729e+04 31 -1.92962747e+05 -1.51687545e+05 1.12906511e+05 32 1.08610943e+04 -1.26985662e+04 -1.10143049e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Nd (Configuration in file "config-F-Nd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 598064.418744 Forces: 1 -1.05550822e+04 -1.99100755e+04 -1.53291369e+04 2 -3.99693158e+04 -1.37160972e+04 -5.79203345e+04 3 -1.36698573e+05 -1.28706003e+05 -3.90985277e+02 4 -1.97509377e+05 -1.97321561e+05 6.26002040e+04 5 6.49786360e+03 -9.43302940e+04 -5.22777024e+04 6 3.76289681e+04 3.53302566e+04 -3.80237579e+04 7 5.77496816e+04 -6.02988216e+04 -2.73716274e+04 8 8.60997792e+04 1.58911479e+05 2.02871323e+04 9 -1.63384077e+05 1.70565486e+04 -1.71912501e+05 10 -1.18965587e+05 1.62862451e+05 -6.19395395e+04 11 3.00271458e+05 1.44211744e+05 7.02133366e+04 12 -2.24306197e+04 1.37371191e+05 -1.05156668e+04 13 1.46930257e+05 -1.51070422e+05 9.42075162e+03 14 5.50270676e+04 4.64235380e+04 -8.67481088e+04 15 1.75230303e+04 -3.99828962e+04 5.25502791e+04 16 -4.47767586e+04 4.70630985e+04 5.84152184e+04 17 -5.42412211e+04 -1.50943912e+04 -5.60129669e+04 18 -2.06575566e+04 -1.25502174e+05 -1.12477586e+05 19 4.05711656e+04 -3.84835946e+02 7.07501690e+04 20 -2.88694998e+04 -1.24151764e+04 1.63437598e+04 21 -3.19040901e+03 -4.01392821e+04 1.92055253e+04 22 4.19189836e+04 4.57634374e+04 -4.68750062e+04 23 2.39191537e+04 -4.96291544e+04 5.62604357e+04 24 -2.53130649e+05 -3.11299915e+05 1.44483877e+05 25 -1.17452200e+05 -1.71241579e+05 2.37905493e+04 26 -1.69093527e+04 1.63528113e+05 -1.15900134e+05 27 -5.00842210e+04 6.78589954e+04 2.03045549e+05 28 -8.50028319e+04 1.82001039e+04 6.43670341e+04 29 -1.12233689e+05 -2.01983795e+04 -2.89103346e+05 30 3.19630352e+04 2.22247170e+04 -6.62544736e+03 31 4.35149397e+05 2.90311492e+05 1.00036129e+05 32 1.94811180e+05 9.41238928e+04 1.77653896e+05 MONOATOMIC STRUCTURE (pbc=True)-- Species = Nd (Configuration in file "config-T-Nd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 849504.168015 Forces: 1 -1.45847380e+04 -1.03138166e+04 1.20692079e+04 2 -4.16196778e+04 -1.24420216e+04 -2.14889148e+04 3 -1.40926171e+05 -1.18383443e+05 4.68112971e+02 4 -1.98589454e+04 -8.64320567e+04 8.01693069e+04 5 3.38462567e+03 -1.20950825e+05 -9.23421045e+03 6 9.68263111e+04 4.50344539e+04 8.80722440e+04 7 -1.21265240e+05 -1.73293551e+05 -3.19430754e+04 8 8.59911145e+04 1.59220738e+05 2.04121558e+04 9 1.06803637e+05 -7.46813503e+04 -1.83981913e+05 10 -1.29201514e+05 1.53420151e+05 -2.50393605e+03 11 3.01524315e+05 1.44134764e+05 7.03165397e+04 12 -6.39008713e+03 1.20362454e+05 -1.63968862e+04 13 1.53818467e+05 -1.47927910e+05 3.60203506e+04 14 -1.71792600e+05 1.55357778e+05 -1.06408154e+05 15 -5.46689911e+04 -5.21687436e+04 8.94966222e+04 16 -3.90425744e+04 3.55154050e+04 5.72251559e+04 17 -5.88943059e+04 1.10703587e+05 -1.33311668e+05 18 -2.05941153e+04 -1.25430474e+05 -1.12794057e+05 19 8.31184033e+04 5.96136978e+04 3.00511282e+04 20 2.80150969e+04 -2.39815206e+04 1.35936015e+04 21 -8.14534552e+03 3.43250699e+03 4.14198566e+03 22 2.84002506e+04 4.57709360e+04 -4.81059587e+04 23 -1.69731129e+04 -3.23146110e+04 4.02746728e+04 24 -3.15780253e+05 -2.74853683e+05 1.39907068e+04 25 -1.10322906e+05 -1.72748740e+05 2.53779707e+04 26 2.41741802e+04 7.58011527e+04 -1.30380369e+05 27 -5.66153562e+04 6.28770036e+04 1.57119417e+05 28 -1.00956756e+05 -1.12329439e+05 1.13357537e+05 29 -1.12253978e+05 -2.03025904e+04 -2.89251999e+05 30 2.00330710e+04 5.28420001e+03 -9.31311381e+03 31 3.90883101e+05 3.14261186e+05 8.18973569e+04 32 2.16914094e+05 6.77647613e+04 1.61060183e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ne (Configuration in file "config-F-Ne.xyz") ----------------------------------------------------------------------------------------------------- Energy = 494.84468648 Forces: 1 -6.99578701e+00 -5.63805575e+00 -4.51877003e+00 2 -5.96206756e+01 1.43924320e+02 -8.25826124e+01 3 7.34916665e+01 -1.40550239e+02 6.41189885e+01 4 -1.39385856e+01 -4.14589252e-02 1.69506361e+01 5 -1.09726119e+03 -2.76591959e+03 -5.50094812e+02 6 -6.07953232e+03 5.43143326e+03 -2.07767893e+03 7 7.17668588e+03 -2.66589850e+03 2.62748185e+03 8 1.50954577e+02 -5.34028676e+01 2.61552702e+01 9 -2.01173588e+02 -3.70031797e+02 -3.57278989e+02 10 2.55733498e+01 3.50790584e+00 -5.14977881e+00 11 -1.49106382e+02 5.10964373e+01 -3.79202901e+01 12 1.75086528e+02 3.67515735e+02 3.62774952e+02 13 4.68003207e-01 -9.17369974e-01 -6.93116118e-01 14 -2.51253690e+00 1.45730945e+01 -6.85554808e+00 15 3.05487364e+00 -1.41338274e+01 6.17378388e+00 16 -3.78399543e+02 1.04041482e+02 -1.08070400e+02 17 -5.71282362e+00 -7.24120590e-01 -3.32003952e+00 18 -3.36432505e+00 2.87505792e+00 5.22962723e+00 19 7.46199237e+00 -4.52865745e+00 3.31024868e+00 20 -1.91456818e+00 5.19501572e+00 1.48710642e-01 21 1.04942513e+01 -5.76932808e-01 7.56389793e-01 22 1.30450352e+00 -1.22296438e+00 2.31129043e-02 23 -1.77557296e-02 1.81321604e-03 4.52839531e-03 24 -1.39561667e-01 -5.17107477e+00 5.03157879e+00 25 1.15254308e+00 -2.00004574e+01 -1.44631263e+01 26 -9.19011468e-01 1.02206199e-01 6.90016954e-01 27 -3.80828425e+00 -4.12165255e-01 2.04391280e+00 28 -1.13358347e+00 1.99855281e+01 1.44304950e+01 29 -2.50910400e-01 6.46205171e+00 4.27272211e+00 30 3.79231713e+02 -1.03982317e+02 1.07475138e+02 31 2.04615112e-01 3.76787298e-01 6.22918632e-01 32 6.36946835e-01 2.06170623e+00 9.31521892e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ne (Configuration in file "config-T-Ne.xyz") ----------------------------------------------------------------------------------------------------- Energy = 510.766619476 Forces: 1 5.79418593e+00 -8.06104832e+00 -7.93578416e+00 2 -5.96386496e+01 1.43923969e+02 -8.25832322e+01 3 7.19228376e+01 -1.21102893e+02 7.82154402e+01 4 -7.46235085e+00 -2.63060059e+00 1.39221572e+01 5 -1.09726613e+03 -2.76588892e+03 -5.50118103e+02 6 -6.07948122e+03 5.43140019e+03 -2.07761380e+03 7 7.16010481e+03 -2.65373930e+03 2.62862358e+03 8 1.50966712e+02 -5.34099534e+01 2.61531751e+01 9 -1.98061853e+02 -3.70296941e+02 -3.57349871e+02 10 2.70423356e+01 -1.54524927e+01 -1.82692565e+01 11 -1.49108214e+02 5.10981342e+01 -3.79276282e+01 12 1.78439371e+02 3.57468744e+02 3.64724199e+02 13 1.01567919e+00 -1.62439507e+00 1.31481124e+00 14 -5.14918922e+00 1.50763155e+01 -6.76628944e+00 15 2.58794293e+00 -1.44806307e+01 6.38673941e+00 16 -3.65138873e+02 7.60232201e+01 -1.16433159e+02 17 3.36548745e+01 1.59700978e+02 -6.06032428e+01 18 -3.69590915e+00 3.59763150e+00 5.13227715e+00 19 3.60867309e-01 4.62243554e+00 1.91187276e+00 20 -1.93175573e+00 5.17620394e+00 1.59793255e-01 21 -9.17724310e-01 3.09046086e+01 6.30561749e+00 22 -5.04237627e+00 1.31027552e+00 3.16395328e+00 23 -1.72945936e+01 4.37406361e+00 5.84230932e+00 24 -1.98442369e-01 -5.13285868e+00 4.92932129e+00 25 2.18821966e+00 -1.90132314e+01 -1.50650436e+01 26 -2.27081524e+00 -4.23844750e+00 3.64438895e+00 27 -4.26695602e+00 -5.84327950e-01 8.58970790e-01 28 -2.33331134e+01 -1.44833374e+02 6.55668524e+01 29 -2.44037261e-01 6.46499181e+00 4.28842914e+00 30 3.79255739e+02 -1.03953971e+02 1.07489012e+02 31 -8.38826920e-01 -6.01935247e-01 1.26261219e+00 32 8.00745177e+00 -6.09643496e+00 7.69900918e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Nh (Configuration in file "config-F-Nh.xyz") ----------------------------------------------------------------------------------------------------- Energy = 5567.66679213 Forces: 1 -2.27758100e+03 -2.27107766e+03 4.40652742e+01 2 2.51548224e+03 2.05999720e+03 -6.83139436e+02 3 -1.55399124e+03 -3.45414378e+02 -1.30103964e+03 4 -4.14869988e+02 4.73096366e+02 2.91086486e+02 5 -1.23263968e+03 1.50525912e+02 -1.23763474e+03 6 4.86493131e+02 -2.36739041e+02 -1.22522307e+02 7 1.19273754e+03 -3.89876093e+02 1.18572854e+03 8 1.49428712e+03 -9.01488562e+02 -2.07759595e+02 9 -1.91365139e+03 -2.00671791e+03 3.86393471e+01 10 1.88970378e+03 2.02316169e+03 -1.82780077e+02 11 -1.07849776e+03 1.23104372e+03 9.38437411e+01 12 -4.93422437e+03 7.76497352e+03 -8.46686493e+03 13 -4.15189874e+02 9.63995294e+01 -4.75882890e+02 14 2.68242009e+02 1.92559635e+02 -1.87187615e+02 15 2.53374683e+02 5.04985470e+02 -6.30806254e+02 16 -1.32425858e+02 4.28151697e+02 2.76992750e+02 17 -1.69550008e+02 -2.18491381e+02 2.93042777e+02 18 -5.97555215e+02 5.29543445e+02 -1.79148172e+02 19 -1.84442720e+02 -3.64907322e+02 3.73860135e+02 20 -5.17131991e+03 -2.95947309e+03 9.53842567e+01 21 1.58331387e+03 -9.58227950e+02 9.11919515e+02 22 1.76235502e+03 -2.10436162e+03 -1.05082134e+02 23 3.37970029e+01 -3.71597776e+01 7.24109296e+00 24 2.43234885e+02 -5.60757060e+02 1.01967172e+03 25 4.15420061e+03 -8.09132485e+03 8.18263502e+03 26 5.45189563e+02 4.88845022e+02 3.93296627e+01 27 5.15019600e+03 2.96202199e+03 2.79155568e+02 28 -7.32883499e+01 1.38051592e+02 1.71609529e+02 29 -1.90702243e+03 1.88881200e+03 -7.66090886e+01 30 3.76142070e+02 4.87602081e+02 -3.31405131e+02 31 4.14485514e+02 -1.71883773e+02 5.83855339e+02 32 -3.06985252e+02 1.98129588e+02 2.99801263e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Nh (Configuration in file "config-T-Nh.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6504.416004 Forces: 1 -2.17043105e+03 -2.12730762e+03 1.60368603e+02 2 2.51646489e+03 2.06334738e+03 -6.39198156e+02 3 -1.56319016e+03 -3.13870199e+02 -1.31221417e+03 4 -3.74745788e+02 4.61741392e+02 2.93355770e+02 5 -1.35872529e+03 2.38621318e+02 -1.15445566e+03 6 5.02157805e+02 -2.28319720e+02 4.39077635e+01 7 1.54331230e+03 2.13520832e+02 1.28989107e+03 8 1.49533029e+03 -9.02439736e+02 -2.09166430e+02 9 -1.33662627e+03 -2.37280216e+03 7.63112197e+01 10 1.97228953e+03 1.89767215e+03 -1.58079668e+02 11 -1.07959040e+03 1.23238764e+03 9.29488940e+01 12 -3.99479115e+03 8.33401909e+03 -8.76515390e+03 13 -4.35161352e+02 1.01416498e+02 -4.32790917e+02 14 -2.21064023e+02 4.46355057e+02 -2.42530747e+02 15 -3.89364341e+02 -8.01317175e+01 -7.04016802e+02 16 -5.56835742e+02 -1.84274861e+02 2.86553034e+02 17 -1.42176277e+02 -1.53253535e+02 2.92361075e+02 18 -5.97980897e+02 5.28067057e+02 -1.77526088e+02 19 -1.92782560e+02 2.11635953e+02 8.30955372e+02 20 -4.90155755e+03 -3.10406594e+03 3.18657674e+01 21 1.99797390e+03 -4.15816821e+02 8.49628797e+02 22 1.72100508e+03 -2.08893771e+03 -1.06680641e+02 23 -8.54657212e+01 1.22933346e+02 -2.06579830e+02 24 1.83536183e+02 -5.39419386e+02 8.81960728e+02 25 4.40566614e+03 -8.16499828e+03 8.16264640e+03 26 1.51045156e+02 -5.27713513e+02 -3.43665470e+02 27 5.15286382e+03 2.96383937e+03 2.68714410e+02 28 7.00821001e+02 2.16623600e+02 6.33230610e+02 29 -1.90500985e+03 1.89000007e+03 -7.50293345e+01 30 -8.69198920e+02 2.30614805e+02 -4.27897388e+02 31 1.45073273e+02 -6.17919630e+01 4.73688224e+02 32 -3.12842032e+02 1.12347609e+02 2.86597472e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ni (Configuration in file "config-F-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = 3903.3583745 Forces: 1 -2.59303136e+02 5.44911757e+01 -2.54218553e+02 2 -5.32003826e+02 -3.17408367e+02 -1.01105374e+03 3 -1.81113829e+02 -1.13645377e+02 6.24343182e+02 4 -8.21753388e+01 -9.28094854e+02 -2.40467973e+03 5 6.02004117e+02 -5.11431455e+02 -4.15567441e+02 6 1.12017270e+02 -2.64590661e+02 -5.15265011e+02 7 4.85001660e+01 -1.16876920e+03 -9.19837973e+02 8 5.26337882e+01 1.05402845e+01 4.92625891e+02 9 -6.87498945e+02 8.00194594e+01 -6.40183815e+02 10 -4.72100858e+02 7.23867949e+02 -1.84117030e+02 11 -3.40386520e+03 -1.42198249e+03 4.53252115e+03 12 -2.89317915e+02 6.69882190e+01 -1.90777942e+02 13 3.12190853e+03 -8.91432520e+02 -5.76795002e+03 14 9.28122034e+01 2.04501653e+01 -1.01917559e+02 15 1.56822618e+02 3.72554491e+02 3.18052385e+02 16 1.23053607e+03 2.46816458e+03 2.55561719e+03 17 -1.34230503e+03 -2.94090763e+03 -1.73122630e+03 18 1.33556262e+03 4.49672603e+02 -2.26956111e+03 19 1.22788833e+02 -1.30688607e+03 1.42050437e+03 20 -7.37496000e+02 1.39928055e+03 2.67227626e+03 21 4.31595573e+02 -3.30826768e+02 -7.25947072e+02 22 4.09419147e+02 9.39724426e+02 7.69118528e+02 23 5.49383045e+02 -6.96114573e+02 1.26727886e+02 24 -5.29058956e+02 7.06132401e+02 5.56304232e+02 25 -3.08460843e+02 1.77813549e+03 1.51058788e+03 26 2.76953296e+02 1.21985116e+01 1.71642251e+02 27 2.58349783e+02 1.52596139e+03 1.41922810e+03 28 -8.02621287e+01 7.52146067e+01 5.73203988e+01 29 2.79392438e+01 1.71483799e+02 -1.69009296e+02 30 1.97187157e+01 3.47105647e+02 -4.29228773e+02 31 4.28486357e+01 -3.34308743e+02 4.68583824e+02 32 1.31683650e+01 2.44129715e+01 3.50878449e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = 5237.4062638 Forces: 1 2.51490293e+02 -1.32406895e+03 1.24001792e+03 2 -5.08892994e+02 -3.93676968e+02 -8.72292774e+02 3 -2.61262158e+02 1.99770701e+02 8.60422731e+02 4 1.50969426e+03 -7.98023142e+02 -3.34718125e+03 5 2.80977203e+03 2.40545604e+03 -3.20036202e+02 6 -4.97877546e+02 2.32133702e+02 -3.97795598e+02 7 -3.12070912e+01 -1.18567834e+03 -9.40835891e+02 8 5.72490929e+01 6.42986414e+00 4.88743538e+02 9 -6.62941879e+02 -1.23962637e+02 -3.67587015e+02 10 -2.58744251e+03 -2.43397013e+03 -2.18386662e+02 11 -3.40798471e+03 -1.41964165e+03 4.52716021e+03 12 -1.30548509e+02 7.58092574e+01 -2.85446490e+02 13 3.12623667e+03 -8.88544645e+02 -5.76735025e+03 14 -2.00515536e+01 6.27365995e+02 7.43238379e+02 15 -1.09223762e+02 4.99987356e+02 1.91578237e+02 16 1.22848044e+03 2.43681209e+03 2.56564837e+03 17 -3.09728437e+02 -3.44049509e+03 -1.66263673e+03 18 1.33026371e+03 4.45354438e+02 -2.26340919e+03 19 -8.94009170e+01 -1.03704774e+03 1.34927395e+03 20 -4.23044188e+02 2.43481028e+03 1.14958661e+03 21 4.44259868e+02 -2.10650837e+02 -8.25383581e+02 22 -2.06819241e+03 9.67527417e+02 1.56533399e+03 23 2.06364468e+02 -8.05078029e+02 2.37386184e+02 24 -5.28272775e+02 7.01400642e+02 5.02921318e+02 25 5.60435079e+01 2.00467402e+03 1.56081877e+03 26 2.67982992e+02 -8.55812021e+00 1.66866620e+02 27 2.36356195e+02 1.60108222e+03 1.26585478e+03 28 1.01410061e+02 3.62342591e+02 -2.66346311e+02 29 3.26269109e+01 1.73165142e+02 -1.64719259e+02 30 -1.10019226e+02 2.89959804e+02 -3.40740916e+02 31 -2.06566345e+02 -1.03602468e+03 -3.28316984e+02 32 2.94426500e+02 -3.58660608e+02 -4.63864874e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = No (Configuration in file "config-F-No.xyz") ----------------------------------------------------------------------------------------------------- Energy = 14811.1330637 Forces: 1 -1.31874322e+02 -1.18446227e+02 -1.07399648e+02 2 -3.04582134e+03 3.09555477e+03 -1.35731221e+02 3 1.82355392e+02 -3.54625414e+02 -4.80173827e+02 4 -8.49368446e+02 -4.42249771e+02 -1.04410981e+03 5 2.94627582e+03 -3.65834461e+03 -1.00870904e+03 6 1.91603206e+03 -1.87194736e+03 -1.72188566e+03 7 7.46156814e+02 -6.63979304e+02 -1.47120463e+02 8 -2.27013658e+03 -1.96573609e+02 -9.82018873e+02 9 -2.17014229e+02 -3.27363609e+02 -6.16835324e+02 10 -4.09898838e+03 3.66330189e+03 -1.08197238e+03 11 -1.62409154e+03 5.94711735e+02 -3.08286300e+03 12 -8.22932104e+02 3.14245389e+03 -3.03582686e+03 13 8.27178474e+02 -3.12060269e+03 -1.06357393e+03 14 1.27875902e+03 1.16662267e+03 -7.94741670e+02 15 9.62754365e+02 4.13556848e+02 1.58976599e+03 16 4.12212471e+02 1.37695613e+03 1.71453368e+03 17 -8.78164729e+02 -8.34042643e+02 5.99110754e+02 18 8.21033821e+03 -1.64606457e+03 -1.01666845e+04 19 -4.05598650e+03 -5.54660656e+03 2.42253411e+03 20 -1.31730080e+04 -2.08907238e+03 8.64468080e+03 21 -6.61642992e+03 -1.16474132e+03 -5.71535694e+03 22 2.17288705e+03 3.18614469e+02 1.79908011e+03 23 7.06698919e+03 9.12234263e+01 5.92741596e+03 24 6.85049496e+03 1.31094646e+03 1.71035631e+03 25 -8.98314130e+02 -2.89003552e+03 3.20534034e+03 26 1.07857665e+03 1.37492841e+03 -4.03815065e+02 27 1.20772422e+03 4.30178508e+03 2.64493800e+03 28 -5.37825951e+02 2.92992113e+02 7.91146460e+02 29 2.15804444e+03 2.44227050e+03 -9.54485161e+02 30 1.81423703e+03 2.61306242e+03 -3.00183121e+03 31 2.22457265e+03 -2.83742878e+03 2.01777808e+03 32 -2.83563270e+03 1.56314358e+03 2.47845394e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = No (Configuration in file "config-T-No.xyz") ----------------------------------------------------------------------------------------------------- Energy = 30175.4445038 Forces: 1 2.74217893e+04 -1.16986885e+03 -2.22265762e+04 2 -3.67940349e+03 5.86147364e+03 8.50506644e+03 3 -8.32016760e+02 1.33246990e+03 -5.49885533e+02 4 -1.19703250e+02 -3.04867727e+02 -1.28215864e+03 5 1.60907185e+04 -4.97547458e+03 1.34707896e+04 6 1.86279817e+03 -2.33579733e+03 -9.71582975e+02 7 -2.68999485e+04 1.14333188e+03 2.21453430e+04 8 -2.27631970e+03 -1.90921442e+02 -9.81432961e+02 9 -6.73015190e+02 -5.55548794e+02 8.36085219e+02 10 -4.70598925e+03 3.31311152e+03 -4.21017799e+01 11 -1.62392373e+03 5.93688603e+02 -3.08068876e+03 12 1.46528378e+02 3.26457244e+03 -2.74304813e+03 13 1.60596060e+03 -3.33637736e+03 7.65106586e+02 14 4.50842289e+02 1.54811493e+03 2.10263712e+02 15 2.37660735e+01 -6.91225918e+01 1.51073383e+03 16 1.50297216e+03 -2.88247846e+01 1.50684501e+03 17 -3.03859150e+03 2.47780870e+03 3.31211459e+02 18 8.21116240e+03 -1.64454730e+03 -1.01717618e+04 19 -1.63960119e+04 -8.91839269e+03 -1.74985458e+04 20 -1.31906067e+04 -2.14109456e+03 8.38879362e+03 21 -1.06263768e+04 4.14390422e+03 -6.69600126e+03 22 1.55459020e+03 2.67014717e+02 2.09427142e+03 23 7.28739569e+03 1.33111520e+04 1.59678008e+04 24 7.03184133e+03 1.50558026e+03 5.59322658e+02 25 -6.17218166e+02 -2.90375468e+03 3.18473823e+03 26 3.09012532e+03 -2.31280826e+03 2.23267370e+02 27 1.09107989e+03 5.95087371e+03 -1.53401542e+03 28 3.20777034e+02 7.30322303e+02 2.14130095e+02 29 2.15727297e+03 2.43940447e+03 -9.61006980e+02 30 5.81494699e+03 -1.41235345e+04 -1.30865662e+04 31 1.65983293e+03 -3.44124341e+03 2.41474995e+02 32 -2.64527528e+03 5.69355586e+02 1.67012829e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Np (Configuration in file "config-F-Np.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1028865.02079 Forces: 1 -2.57035971e+04 -6.99402311e+04 -4.57353702e+04 2 -1.00566789e+05 9.14186606e+04 -2.08435070e+04 3 -6.27830419e+04 -2.13045030e+05 -1.93208286e+05 4 -3.25874329e+04 3.66005250e+04 2.86139241e+04 5 9.08265979e+04 -9.82322516e+04 -3.76324152e+04 6 1.43905837e+05 -1.10510023e+05 -5.19454737e+04 7 4.21566076e+04 -7.95197604e+04 -7.21078882e+04 8 1.47390833e+05 2.59707881e+05 -3.03616705e+05 9 -5.27672933e+05 -3.67372007e+05 -1.00108560e+05 10 4.95737248e+05 5.44813683e+05 -1.82927185e+05 11 7.31132493e+04 -2.30874453e+05 1.80240733e+05 12 -2.59782859e+05 8.26236283e+04 -1.79249518e+05 13 -3.51146430e+05 1.79579594e+04 -2.49793362e+05 14 4.07905745e+04 5.44235916e+04 -4.73772472e+04 15 4.44530281e+05 -2.35286009e+05 1.98012943e+05 16 -5.28464003e+05 2.33062067e+05 -3.28799651e+05 17 -8.99671276e+04 -2.40828444e+05 -1.33946373e+05 18 -1.47356627e+05 2.24514140e+05 1.54726240e+05 19 1.37512717e+04 -2.37880085e+04 2.55476181e+04 20 -8.43796616e+04 1.76282740e+05 2.66694205e+05 21 1.33283411e+05 -3.18586072e+05 2.79830041e+05 22 7.00657900e+04 5.55654446e+04 5.24573984e+04 23 6.68826911e+03 -1.10394974e+04 9.54358330e+03 24 3.41230182e+04 -2.63761448e+05 1.81915241e+05 25 -5.21131103e+04 -8.41635309e+04 2.10761788e+04 26 2.10156838e+05 1.08633321e+05 1.81681052e+05 27 -4.76802995e+04 -2.44085355e+04 8.06156573e+04 28 -4.78183537e+04 6.99331310e+04 5.86312223e+04 29 3.32523620e+03 -3.11770520e+05 -6.57706958e+05 30 3.81168368e+05 1.81575255e+05 3.60985922e+05 31 8.68284752e+04 -1.79072945e+04 4.01793970e+04 32 -5.98196395e+04 5.63921088e+05 4.84247143e+05 MONOATOMIC STRUCTURE (pbc=True)-- Species = Np (Configuration in file "config-T-Np.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1825066.87839 Forces: 1 1.39690801e+05 -5.97130243e+04 -1.39013850e+05 2 -1.01088276e+05 1.08438616e+05 1.69803959e+04 3 -4.61048242e+04 -8.53626120e+04 -2.73829064e+05 4 8.28368468e+04 4.70283841e+04 -1.38712049e+04 5 3.75154845e+05 -3.29290525e+04 2.78815847e+05 6 1.12817578e+05 -1.06861385e+05 -3.88095028e+04 7 -1.11633147e+05 -4.28566180e+04 9.81491631e+03 8 1.47180661e+05 2.59766061e+05 -3.03576119e+05 9 -3.33169041e+05 -9.07513998e+05 6.16385943e+05 10 5.36048240e+05 5.57126278e+05 -9.07914567e+04 11 7.32271292e+04 -2.31150507e+05 1.80442098e+05 12 -1.96893116e+05 6.07616655e+04 -1.89232235e+05 13 -3.51317029e+05 1.92752405e+04 -2.28154211e+05 14 -2.74570577e+05 6.77765052e+05 8.70763707e+05 15 3.98155341e+05 -2.35585750e+05 1.96169852e+05 16 -5.35300491e+05 2.08527345e+05 -3.30070543e+05 17 -6.54686043e+04 -2.06219810e+05 -1.42444878e+05 18 -1.46991944e+05 2.24838642e+05 1.54694234e+05 19 -2.94839396e+05 -7.41045294e+04 -2.96250419e+05 20 -5.83610266e+04 1.88450923e+05 2.60514761e+05 21 1.29175875e+05 -3.00008218e+05 2.82500029e+05 22 -3.49809065e+04 4.99031783e+04 1.12881739e+05 23 -3.91780491e+04 -2.74123532e+04 1.37679265e+04 24 1.31533003e+04 -2.60728563e+05 1.31803490e+05 25 -1.31497230e+04 -8.36749996e+04 3.91075916e+00 26 2.28020019e+05 -6.03754259e+04 2.47547482e+05 27 -3.27804616e+04 -4.22264067e+04 3.45239653e+04 28 1.52606227e+06 1.35089400e+06 -5.61660104e+05 29 3.00423908e+03 -3.11866581e+05 -6.58435920e+05 30 3.40237981e+05 1.57732720e+05 3.95630305e+05 31 -1.39917629e+06 -1.37628985e+06 -9.77735476e+05 32 -6.97622248e+04 5.34371580e+05 4.40634383e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = O (Configuration in file "config-F-O.xyz") ----------------------------------------------------------------------------------------------------- Energy = -94.5734571291 Forces: 1 1.83175322e+00 1.76529141e+00 1.10857930e+00 2 5.07160849e+00 -5.00876466e+00 4.12612932e+00 3 5.48067135e+00 3.25845607e+00 1.87028827e+00 4 3.59258644e+00 1.18508122e+00 1.64398102e+00 5 -5.82760355e+00 6.63980228e+00 5.92411835e+00 6 -6.06723891e+00 2.47469123e+00 6.35293157e+00 7 -1.93633196e+00 3.10311904e+00 1.03075641e-01 8 4.60345050e+00 1.16454724e+01 -6.76163836e+00 9 3.49048644e+00 3.30370673e+00 5.13810317e+00 10 8.29363052e-01 -6.58308824e+00 7.03418670e+00 11 7.33555869e+00 4.78133350e+00 -4.92681794e+00 12 3.82781511e+00 -4.00026237e+00 -2.60539659e+00 13 2.85898823e+00 -2.58932180e+00 1.54763345e+01 14 -2.16805534e+00 -1.92373727e+00 2.40966521e+00 15 -1.27437769e+01 -6.56414082e+00 -4.01359238e+00 16 -5.01176999e+00 -1.12507841e+01 -9.00973626e-01 17 3.68567341e+00 3.16897825e+00 -2.19496495e-01 18 -4.36589666e+00 5.49682052e+00 6.35704472e+00 19 -4.65597596e+00 7.70015881e+00 -3.50625169e+00 20 1.06528857e+01 -1.30102966e-01 -4.68092816e+00 21 -4.41723929e+00 5.48958104e+00 -5.25187112e+00 22 -5.67119424e+00 -5.01154120e-01 3.46975800e-01 23 -4.39971863e+00 5.96621999e+00 -2.62241860e+00 24 3.14074343e+00 -3.74195343e+00 -4.81215577e+00 25 9.24365553e+00 -5.88009842e-01 5.07765654e+00 26 -4.66250812e+00 -6.07378770e+00 4.70146351e+00 27 -5.59339191e+00 -7.48269879e+00 -1.19086877e+01 28 7.02993495e+00 -4.21072008e+00 -7.16741224e+00 29 4.86015003e+00 4.46836759e+00 -1.21116558e+00 30 -9.37394931e+00 -8.04675210e+00 1.56411094e+00 31 -3.48792641e+00 1.65956626e+00 -4.15613503e+00 32 2.84725258e+00 -3.41136811e+00 -4.48970329e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = O (Configuration in file "config-T-O.xyz") ----------------------------------------------------------------------------------------------------- Energy = -156.021118595 Forces: 1 -3.39962948e-01 7.14895253e-01 -1.52375081e+00 2 1.94465063e+00 -7.27970741e+00 -4.80260870e+00 3 5.26579735e+00 9.06497530e-01 1.42245949e+00 4 -4.59101178e+00 1.53148667e+00 -1.27712178e+00 5 -7.32266608e+00 4.51908753e+00 5.05950753e-01 6 -1.13201478e+00 1.35900573e+00 3.05912320e+00 7 3.27044554e+00 -3.06970921e-01 -2.23815371e+00 8 5.65594991e+00 1.14894289e+01 -7.27286445e+00 9 -3.22304760e+00 4.75148107e+00 -1.48977594e+00 10 5.73801501e-01 -3.20207504e+00 3.66498331e+00 11 7.17068299e+00 5.13724608e+00 -5.33587808e+00 12 -2.67535988e+00 -6.17467752e-01 -6.26489717e+00 13 3.98392506e+00 -2.77348348e+00 1.21622478e+01 14 4.58459624e+00 -8.10039515e+00 -3.25568287e+00 15 -6.75119872e+00 -7.07004759e+00 -4.56920956e+00 16 -4.70719518e+00 -8.23380469e+00 -1.53111648e+00 17 3.41893735e+00 -2.04745402e+00 1.46248306e-01 18 -4.51286252e+00 5.34638537e+00 6.78564477e+00 19 -4.88201908e+00 7.13545872e+00 6.35665461e+00 20 9.15974348e+00 -7.76140021e-01 3.22033398e+00 21 -4.53053534e+00 2.64166297e+00 -4.75261910e+00 22 -2.69571422e+00 -4.43678265e-01 -5.70609828e-01 23 -2.33479395e+00 4.74767044e+00 1.95180835e+00 24 3.53200925e+00 -4.13078687e+00 -5.35251289e-02 25 7.39682026e+00 -3.29772694e-01 5.46906891e+00 26 -6.01877676e+00 -7.08918573e-01 4.56604829e+00 27 -7.20548326e+00 -6.83333045e+00 -7.64660864e+00 28 3.57444153e+00 -3.22912358e+00 -2.85187765e+00 29 5.16364808e+00 4.90628528e+00 -1.12879587e+00 30 -7.18179704e+00 -6.42880035e+00 2.14597646e+00 31 2.23781249e+00 8.20472451e+00 6.31504754e+00 32 3.17117746e+00 -8.79359230e-01 -1.20650006e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Og (Configuration in file "config-F-Og.xyz") ----------------------------------------------------------------------------------------------------- Energy = 621.390544984 Forces: 1 -1.24156890e+02 -1.09601315e+02 2.73051437e+01 2 8.52459488e+01 1.04985789e+02 -7.41286606e+01 3 -2.27527475e+01 -2.20583406e+01 7.87596508e+01 4 -4.72884749e+01 -1.77096528e+01 -1.53444783e+02 5 4.60946409e+01 -2.86006129e+01 -7.94092526e+01 6 2.80293408e+01 6.78282558e+01 -6.53517193e+01 7 -3.01882288e+00 -7.70595813e+01 5.89344492e+01 8 1.04196891e+02 -9.98869242e+01 -3.98091054e+01 9 -3.24184428e+01 -1.50810980e+01 -4.19622177e+01 10 -1.67517749e+02 2.15281827e+02 -9.49182297e+01 11 -9.34894453e+01 5.63198265e+01 1.20585760e+01 12 -5.26636288e+01 3.42382070e+01 6.66788226e+01 13 2.36506446e+02 -2.07150458e+02 -5.58791139e+01 14 3.93936974e+01 4.83565256e+01 -5.64071862e+01 15 7.28149232e+01 -2.82518151e+02 -2.44096143e+02 16 1.04572031e+02 6.14824877e+01 -1.43265259e+02 17 -5.25383265e+01 -1.56515897e+02 5.75383063e+01 18 -5.94886801e+01 4.55831510e+01 -7.66983222e+01 19 3.63255864e+01 -7.95702039e+01 6.16742696e+01 20 -7.48035743e+01 4.63625641e+01 1.34534407e+01 21 -3.51001784e+01 -7.64474586e+01 -6.84380582e+01 22 1.13014602e+02 -3.80681508e+02 -4.08550846e+02 23 8.94479120e+01 -4.83559813e+01 7.31100131e+01 24 5.80957817e+01 8.02122591e+01 1.19512750e+02 25 -2.68918382e+01 6.84400148e+01 5.27488609e+01 26 -1.99732819e+02 1.07084226e+02 1.16418141e+02 27 -1.33565898e+02 -2.06445673e+02 1.55976526e+01 28 -5.66412899e+01 6.74777822e+01 3.40814817e+01 29 8.51310794e+01 -4.54551066e+01 6.48783710e+01 30 -1.73535180e+01 2.72181799e+02 2.94152365e+02 31 -7.62273767e+01 4.02928764e+02 3.97053707e+02 32 1.76780820e+02 1.74374482e+02 5.84028944e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Og (Configuration in file "config-T-Og.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1658.13050448 Forces: 1 -1.08286053e+02 -4.77516750e+00 -3.11796619e+00 2 2.68349532e+01 4.45707536e+03 4.35413560e+03 3 -1.43552774e+02 1.62306061e+02 6.00502256e+01 4 -3.15922786e+01 -1.86599611e+01 -1.58776215e+02 5 2.40332541e+02 1.87413102e+02 3.28512276e+01 6 -3.80812086e+01 8.53024895e+01 -2.43123140e+01 7 1.31561034e+01 -3.99731792e+01 5.95745831e+01 8 1.04262001e+02 -9.98971131e+01 -3.98682663e+01 9 -3.69979390e+00 -9.07897120e+00 -3.90761698e+01 10 -4.92748175e+02 8.92835591e+01 1.19669058e+02 11 -9.35400558e+01 5.63475867e+01 1.20309921e+01 12 -3.79734528e+01 -9.20616992e+01 1.28011980e+02 13 2.47653792e+02 -3.49150128e+02 1.50992061e+02 14 2.56638119e+01 4.57384844e+01 -5.93181928e+01 15 4.52820940e+01 -2.79685212e+02 -2.48439907e+02 16 2.02977869e+02 -1.53711804e+02 -1.29608409e+02 17 -4.16522648e+01 -1.60606638e+02 5.43551457e+01 18 -5.93653606e+01 4.56210979e+01 -7.75439011e+01 19 7.12581642e+01 -4.39122713e+03 -4.41307759e+03 20 2.74122330e+02 2.06329482e+02 8.49024598e+01 21 -6.30841497e+01 3.86902428e+01 -3.94321527e+01 22 -6.58392556e+01 -3.91823033e+02 -4.96172946e+02 23 -1.69738503e+02 -2.66081581e+02 3.97171400e+01 24 6.31440944e+01 8.39532334e+01 1.10521323e+02 25 7.00371734e+01 1.22201885e+02 4.19998878e+01 26 -2.19385127e+02 7.46348394e+01 1.22375908e+02 27 -1.46192428e+02 -2.34138638e+02 -3.88829444e+01 28 -3.77382787e+01 7.87317404e+01 3.18927126e+01 29 8.51453867e+01 -4.55433942e+01 6.49100006e+01 30 2.83495934e+01 1.97938257e+02 2.75451534e+02 31 -1.11942034e+02 3.99515777e+02 3.99058900e+02 32 3.66191285e+02 2.05330447e+02 -3.74873772e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Os (Configuration in file "config-F-Os.xyz") ----------------------------------------------------------------------------------------------------- Energy = 95093.736904 Forces: 1 -3.29662892e+04 -7.80061268e+03 -2.78678126e+04 2 1.36754048e+03 -8.34696197e+02 -1.87750563e+03 3 3.80498390e+04 3.02927753e+02 2.13789475e+04 4 -1.12415297e+04 7.34346036e+04 -6.34126558e+04 5 -5.73415345e+03 -2.10545581e+02 -6.38339310e+03 6 1.06187597e+03 -8.46172723e+02 -9.71483788e+02 7 6.29270708e+03 -2.03213385e+02 5.99474777e+03 8 -5.29736498e+03 -4.04761111e+04 -4.73643213e+04 9 -1.47395080e+04 -1.91299763e+04 -1.85806355e+02 10 1.46326446e+04 1.81575127e+04 -8.98884462e+03 11 1.62714016e+03 -8.29374549e+03 -2.90878756e+03 12 -1.41761956e+04 6.56335719e+03 -1.11698534e+03 13 -4.01022200e+04 -4.30754637e+04 -1.29368141e+04 14 5.35867377e+04 3.50239309e+04 -2.16454787e+04 15 1.23309794e+04 -1.07071169e+03 -3.76757313e+03 16 -2.73779102e+04 1.24343264e+04 1.17227419e+04 17 -4.59715219e+03 -7.25610354e+04 6.28814266e+04 18 1.96653008e+04 1.14861718e+04 -2.69098466e+04 19 -5.57538311e+04 -1.33713927e+04 7.44504748e+04 20 -2.01638370e+04 -8.75182961e+02 2.54741423e+04 21 5.11295903e+04 -1.02192226e+04 -7.10032999e+04 22 1.09772004e+04 -1.42540330e+04 -7.78001409e+03 23 8.41434560e+02 -3.42587363e+03 1.81146260e+03 24 1.12276347e+04 1.21254695e+04 7.31216345e+03 25 -1.60238194e+04 -3.39838837e+04 -3.80150136e+04 26 8.44750097e+03 9.33110317e+03 9.45266291e+03 27 2.54117208e+04 -1.25817166e+04 9.36787517e+03 28 -1.18211628e+04 4.86648759e+04 3.35794867e+04 29 -1.08289808e+04 3.92539984e+04 4.85295151e+04 30 1.38838454e+04 8.30166709e+03 1.75614881e+04 31 1.90505987e+03 6.70213694e+03 1.11042202e+04 32 -1.61479777e+03 1.43150808e+03 2.51428101e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Os (Configuration in file "config-T-Os.xyz") ----------------------------------------------------------------------------------------------------- Energy = 110560.421615 Forces: 1 -3.59014509e+04 3.47936794e+02 -2.77720091e+04 2 2.14545131e+03 -7.25145879e+02 4.22709162e+01 3 3.84312274e+04 1.93394546e+03 2.09364802e+04 4 -1.02956847e+04 7.35476547e+04 -6.35561550e+04 5 -8.59866065e+03 8.01823391e+03 -8.44164042e+03 6 1.95846545e+03 -1.14337927e+04 1.34759140e+04 7 7.45569074e+03 7.64158898e+03 2.51987628e+03 8 -5.28110286e+03 -4.04796246e+04 -4.73750547e+04 9 -1.27656794e+04 -1.80033243e+04 5.53689350e+02 10 2.29234770e+04 1.29739712e+04 -1.29727859e+03 11 1.61675385e+03 -8.27621956e+03 -2.91822474e+03 12 -1.28588528e+04 4.75946385e+03 -2.74022647e-01 13 -4.08077273e+04 -4.34949617e+04 -1.12306558e+04 14 5.87511830e+04 2.97346253e+04 -1.69757359e+04 15 9.48652116e+03 -1.92399591e+03 -4.07458810e+03 16 -2.93535020e+04 5.52288708e+03 1.41177615e+04 17 -3.82509222e+03 -7.18084537e+04 6.29440318e+04 18 1.96514682e+04 1.14761673e+04 -2.69000264e+04 19 -5.54956140e+04 -1.13001767e+04 7.57646588e+04 20 -2.02926808e+04 -1.52050470e+03 2.35292777e+04 21 6.05177285e+04 4.36914365e+03 -7.01999272e+04 22 9.97909247e+03 -1.41418412e+04 -7.58306593e+03 23 4.19259460e+03 2.59589912e+03 1.80405417e+03 24 1.14577017e+04 1.20531378e+04 6.69933834e+03 25 -1.45318094e+04 -3.37594027e+04 -3.71914116e+04 26 -1.71993498e+03 -6.83747718e+03 8.08384832e+03 27 2.59693101e+04 -1.37749010e+04 7.14738076e+03 28 -1.64141741e+04 4.82571792e+04 2.51111500e+04 29 -1.08186197e+04 3.92657017e+04 4.85399412e+04 30 1.30195984e+04 2.01539183e+03 2.12730183e+04 31 -7.97820472e+02 1.58165929e+04 -4.04262307e+03 32 -7.79785779e+03 -2.84969871e+03 -2.98402117e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = P (Configuration in file "config-F-P.xyz") ----------------------------------------------------------------------------------------------------- Energy = -65.2825475909 Forces: 1 -3.80076934e+02 -2.44999915e+01 -3.13355573e+02 2 -3.08077558e+02 3.66282293e+02 1.77789175e+01 3 2.03493217e+02 -1.00020058e+02 5.00192958e+02 4 7.42860990e+00 7.67582914e+01 -6.67513953e+01 5 4.08335808e+02 -3.58291849e+02 -2.75977820e+02 6 6.51984951e+01 1.80354862e+01 -9.04104066e+01 7 1.74641570e+02 -1.71699210e+02 3.11588397e+01 8 -1.92038596e+02 2.91310435e+02 1.30549139e+02 9 -2.25514074e+02 -6.48753908e+02 -5.24564442e+02 10 1.60636355e+02 1.19793870e+02 -8.61883806e+01 11 -3.88485290e+02 -4.77035816e+02 -7.92651975e+01 12 7.30463324e+01 5.14549995e+02 6.32689991e+02 13 6.52607135e+01 9.31573360e+00 -5.07807025e+01 14 -1.26328886e+01 1.92583400e+00 -5.92256137e-01 15 -1.78458632e+01 -9.68122935e-01 2.69423282e+01 16 2.89202294e+02 5.39470262e+02 -1.01286057e+02 17 -1.77994447e+02 -1.43303270e+02 7.66392783e+01 18 1.81851070e+02 1.28036142e+02 -1.27366545e+01 19 3.01714059e+00 1.54460275e+01 -1.24995336e+01 20 2.60603027e+00 -3.96794860e+01 4.43859729e+01 21 -1.52425050e+01 -4.33170541e+01 -4.37032411e+00 22 -7.27282122e+00 8.18871462e+00 -1.56914275e+01 23 1.96017817e+00 8.52562715e+00 8.22610178e-02 24 -1.94352018e+01 -1.08502585e+02 2.18578958e+01 25 1.97609161e+01 3.70358969e+01 -5.72082316e+01 26 3.13229162e+02 -1.22484550e+02 -6.27726042e+02 27 -5.47300195e+01 -1.51226742e+01 4.84181229e+01 28 -3.94922199e+02 2.06684495e+02 5.81717707e+02 29 1.33306157e+02 -1.51196569e+02 1.97072601e+02 30 6.57088334e+00 -9.39672578e-01 3.80765632e+00 31 6.81039446e+01 6.46351240e+01 1.05607845e+01 32 1.66195218e+01 -1.79411076e-01 -4.45000819e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = P (Configuration in file "config-T-P.xyz") ----------------------------------------------------------------------------------------------------- Energy = 550.167229899 Forces: 1 -7.26778422e+02 5.47809276e+02 -4.00007387e+01 2 -3.35297149e+02 3.78824783e+02 7.50846783e+01 3 4.29696374e+01 1.43662321e+02 4.30852749e+02 4 7.88603267e+00 7.61041692e+01 -7.22679163e+01 5 6.06794181e+02 -1.60930432e+02 -2.23459566e+01 6 1.38728374e+01 -1.78313722e+01 -3.36520392e+01 7 1.82966490e+02 -1.68420017e+02 4.99441720e+01 8 -1.86483063e+02 2.84570247e+02 1.25314664e+02 9 6.30463114e+02 -5.95402201e+02 -1.19352809e+03 10 5.60108029e+02 -8.90640423e+02 1.33551689e+03 11 -3.92007824e+02 -4.70935943e+02 -8.61554969e+01 12 1.15873382e+02 5.58151962e+02 6.50822708e+02 13 6.55672720e+01 1.12037369e+01 1.04257451e+00 14 -1.98110314e+01 -1.75890023e+02 1.88085246e+02 15 -9.25146592e+02 -7.83070294e+01 6.83132033e+02 16 4.50281679e+02 3.00026476e+02 -4.24539920e+01 17 -2.53140133e+01 -3.25533156e+02 7.29420108e+01 18 1.75699974e+02 1.20699533e+02 -6.12262695e+00 19 2.03982625e+02 1.98449898e+03 -2.88403488e+02 20 2.57855445e+02 -1.90765188e+02 5.08922243e+00 21 -1.23534435e+01 -6.29044430e+01 3.37329933e+00 22 -2.40671504e+03 -1.94432842e+03 -1.17835717e+02 23 -3.74832944e+00 1.82653372e+02 -1.99107577e+02 24 1.50462894e+01 -1.13072428e+02 -1.00065321e+01 25 2.25365912e+03 2.16040954e+03 3.89719864e+01 26 3.07673620e+02 -1.04758145e+02 -6.24900002e+02 27 -7.30694174e+01 -6.29765208e+01 -1.74080371e+01 28 -2.15791790e+03 -5.68945371e+02 -6.68670366e+02 29 1.35834313e+02 -1.45860287e+02 2.02346596e+02 30 2.39398375e+01 1.33962891e+01 7.45260975e+00 31 -9.45564356e+01 2.25423798e+02 -2.19244292e+01 32 1.30872479e+03 -9.09933091e+02 -4.25188432e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pa (Configuration in file "config-F-Pa.xyz") ----------------------------------------------------------------------------------------------------- Energy = 965079.477356 Forces: 1 -8.91666612e+04 -1.82689489e+05 -2.27716147e+05 2 -6.95711015e+04 1.42750582e+05 -1.93731820e+05 3 -1.05396627e+05 -1.57732093e+05 2.62187938e+05 4 5.03108458e+03 5.95322105e+05 -3.65283354e+05 5 1.51567779e+05 -4.66424462e+04 -1.88495556e+05 6 4.21725516e+04 1.28972894e+05 -1.34834655e+05 7 1.19565437e+04 -1.31794420e+05 1.35758404e+05 8 1.96941200e+05 -3.96862493e+04 4.37390456e+04 9 -5.51928844e+04 -6.30798601e+04 -1.70028731e+04 10 8.93420827e+04 6.47768320e+04 -5.54778930e+04 11 3.18504129e+04 8.44453782e+04 -9.23191402e+04 12 -3.88169003e+05 8.83073298e+04 -3.63585075e+05 13 -5.69971929e+04 -1.05100425e+05 -5.99589189e+04 14 1.12717769e+05 1.20118402e+05 -7.19451503e+04 15 1.22467299e+05 -7.47668790e+04 -7.67328320e+04 16 -1.35886643e+05 1.22127394e+05 1.52431684e+04 17 -8.24028883e+04 -4.87377788e+05 5.18693594e+05 18 3.86898123e+04 5.38942071e+05 -5.33898550e+05 19 -5.83334398e+04 -5.36899789e+05 5.77433277e+05 20 -4.50175030e+04 -3.99216877e+04 1.09039390e+05 21 6.01293812e+04 -6.09565880e+04 9.56429693e+02 22 2.36045609e+04 -3.16368078e+04 -1.07047265e+04 23 1.31553177e+04 -2.41664850e+04 1.63887081e+04 24 -1.77310963e+05 -1.69140647e+05 4.80298662e+04 25 -1.71538599e+05 4.15930503e+04 1.95886252e+04 26 5.79550366e+05 2.29781402e+04 1.56919666e+05 27 1.96778330e+05 -1.70396210e+05 1.16994493e+05 28 -4.35278398e+05 1.52325802e+05 1.98844958e+05 29 -9.65802014e+04 -2.22784227e+05 -1.31741831e+05 30 1.40671475e+05 1.15376644e+05 -1.85437128e+04 31 2.91499377e+05 9.14833597e+04 1.01607728e+05 32 -1.41283236e+05 2.35252106e+05 2.20546944e+05 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pa (Configuration in file "config-T-Pa.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1242450.13177 Forces: 1 2.20425855e+04 -2.05367890e+05 -2.32282817e+05 2 -7.30420840e+04 1.40928387e+05 -1.79884686e+05 3 -8.31600192e+04 -1.07032087e+05 2.85117604e+05 4 7.03712664e+04 5.99951701e+05 -3.70082927e+05 5 8.95683576e+04 2.38560350e+04 -1.81675146e+05 6 -8.48511425e+04 2.46714520e+05 -9.83981405e+04 7 -3.17224622e+04 -7.97449759e+04 1.84834920e+05 8 1.96870773e+05 -3.96662309e+04 4.39855144e+04 9 -1.96021691e+05 -8.38575741e+04 1.36238173e+05 10 9.80516611e+04 1.21539721e+04 -4.58480668e+04 11 3.20482229e+04 8.44004806e+04 -9.22674528e+04 12 -3.73982621e+05 3.41610113e+04 -3.73313918e+05 13 -8.96254000e+04 -8.75349945e+04 3.83928844e+04 14 1.65275038e+05 -5.29239993e+03 -1.08226891e+05 15 3.26949655e+04 -6.08753734e+04 -1.31583430e+05 16 -1.37176040e+05 9.98367887e+04 1.07842626e+04 17 -3.97990863e+03 -5.18616368e+05 5.34628757e+05 18 3.88902976e+04 5.39255920e+05 -5.33983094e+05 19 -5.85786728e+04 -5.27217362e+05 5.71826157e+05 20 2.09639172e+04 -3.76167743e+04 1.42268373e+05 21 5.54743904e+04 -3.41099707e+04 1.77288902e+03 22 -1.88676417e+05 -7.27418527e+03 -7.49827878e+03 23 -1.16964833e+03 -6.17238005e+04 -5.17575983e+04 24 -1.76865544e+05 -1.82764343e+05 1.75640212e+04 25 -2.36459282e+04 7.61195165e+04 6.70013936e+04 26 5.79077378e+05 5.67883114e+03 1.54427170e+05 27 3.44828693e+05 -1.86646733e+05 -4.97081275e+04 28 -3.97354354e+05 1.59885073e+05 1.95155602e+05 29 -9.67706382e+04 -2.23042998e+05 -1.31866088e+05 30 9.74127942e+04 1.08492327e+05 -3.63286675e+04 31 3.17925095e+05 8.32301285e+04 3.83166943e+04 32 -1.44872863e+05 2.33719369e+05 2.02390914e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pb (Configuration in file "config-F-Pb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 14123.1524469 Forces: 1 -4.13197536e+01 -7.93262446e+01 -2.82047758e+01 2 4.90022722e+03 -3.71648077e+03 -1.23850447e+03 3 -3.11420373e+02 -2.93579111e+02 -1.16309184e+03 4 -2.17897259e+03 -4.88199002e+03 7.08959764e+03 5 -1.38904815e+03 -5.01648917e+02 -1.27772234e+03 6 1.08505505e+03 3.63716753e+02 -1.86553365e+03 7 1.40043528e+03 -1.04800631e+03 1.98768672e+03 8 -1.95053995e+03 -1.21039389e+03 6.68701279e+02 9 -4.63648391e+03 6.75941950e+03 -6.10578337e+03 10 1.38712493e+03 1.76483033e+03 -5.80095775e+02 11 1.54669892e+03 -3.38303589e+03 -3.82636662e+03 12 -8.77376620e+02 7.80988988e+02 -4.38753922e+02 13 -2.87758911e+03 2.88232514e+02 -3.35795176e+03 14 2.96541116e+03 1.04076900e+04 -7.68926722e+03 15 1.12633376e+03 -8.83369686e+03 1.01409285e+04 16 -6.16951784e+03 1.06913852e+03 -4.88045042e+03 17 -6.83539617e+02 -1.84632185e+02 2.51535430e+02 18 -1.53688598e+02 1.99303346e+02 -4.61549015e+02 19 -4.21477485e+02 -6.24024301e+02 1.10993519e+03 20 -1.02232651e+02 9.02557811e+01 2.35244108e+02 21 -1.28326517e+02 -2.41851788e+02 -1.81045153e+03 22 2.17073976e+03 -2.00241089e+03 1.21097371e+02 23 1.45406008e+03 -3.09160742e+02 2.06077646e+03 24 -2.71431746e+03 -4.29640644e+03 1.75986499e+03 25 -6.05375563e+03 -7.41893368e+03 -2.83377700e+03 26 8.38917862e+03 7.11050601e+03 -2.23899774e+03 27 9.42456922e-01 -2.46195780e+02 8.13512021e+02 28 -3.77974954e+03 4.22083978e+03 9.31160223e+03 29 -3.77818020e+03 5.91035728e+02 -1.83606301e+03 30 6.91992304e+03 7.64366734e+02 4.35454863e+03 31 6.01836755e+03 2.87788146e+03 1.25433013e+03 32 -1.11696185e+03 1.98356837e+03 4.73203800e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pb (Configuration in file "config-T-Pb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 20380.2543087 Forces: 1 9.82534006e+02 2.08984412e+02 -5.17623413e+02 2 4.86999087e+03 -3.62590307e+03 -8.83603640e+02 3 -3.62522545e+02 5.82484044e+02 -1.42348836e+03 4 -9.01365504e+02 -4.79213478e+03 7.88135808e+03 5 -2.34196547e+03 3.51202859e+01 6.13713868e+02 6 -1.25296506e+02 -7.12559383e+00 -1.44879789e+03 7 1.07941880e+03 -3.78696297e+02 2.14970427e+03 8 -1.94925714e+03 -1.21251038e+03 6.71038563e+02 9 -3.82540806e+03 7.00206147e+03 -5.92915050e+03 10 5.66942711e+02 3.66258691e+03 2.95865698e+03 11 1.54328399e+03 -3.38141615e+03 -3.82836206e+03 12 1.11318943e+03 7.57073344e+02 9.74254156e+02 13 -3.09790351e+03 1.78783048e+03 -7.55531733e+02 14 9.82063043e+02 9.65520965e+03 -8.94535066e+03 15 4.95905038e+02 -8.70557801e+03 1.02574869e+04 16 -6.20777289e+03 -2.30017760e+02 -5.32622020e+03 17 -6.17963027e+02 3.96125535e+02 1.89453671e+02 18 -1.55798891e+02 1.97504044e+02 -4.59048159e+02 19 -5.06527472e+02 -6.45934773e+02 7.68110941e+02 20 2.47107050e+02 -1.04722041e+02 -5.84855664e+02 21 -7.63543707e+02 1.55943399e+03 -1.31806479e+03 22 1.99482797e+03 -2.01640081e+03 5.84790237e+01 23 1.44326650e+04 1.64888450e+04 6.33397321e+02 24 -2.97819385e+03 -5.73075149e+03 -8.14124594e+02 25 -5.65199691e+03 -7.49072057e+03 -2.92580488e+03 26 8.36143297e+03 6.32070781e+03 -1.90431052e+03 27 7.21937727e+02 -2.11568860e+03 -2.92274380e+03 28 -3.77692648e+03 4.00005797e+03 9.17908595e+03 29 -3.77721121e+03 5.92123449e+02 -1.83404707e+03 30 7.01734626e+03 -2.24176689e+02 4.40250485e+03 31 5.86470436e+03 2.89863011e+03 9.93874413e+02 32 -1.32336961e+04 -1.54830015e+04 9.00089371e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pd (Configuration in file "config-F-Pd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 11928.3594874 Forces: 1 -4.19032977e+01 -4.68462803e+01 -1.05745910e+02 2 -2.45434433e+03 -2.77960855e+03 -1.13578223e+03 3 2.72355340e+03 6.85307552e+01 -2.58620021e+03 4 -3.37878762e+03 -2.85692161e+03 -2.55175251e+02 5 -6.02539113e+01 -1.31602588e+02 -1.02657468e+02 6 2.70548579e+02 -1.48725684e+02 -1.00510615e+02 7 1.17366557e+03 -9.62638926e+02 -5.78651504e+02 8 -4.13395920e+01 1.14831517e+03 -4.14215453e+02 9 -7.31326948e+02 1.96049482e+02 -3.14805373e+02 10 9.78692129e+01 1.67253131e+02 -2.55648177e+01 11 2.91771106e+03 3.65873246e+03 -4.29814763e+02 12 -5.06043046e+03 1.05951469e+03 -4.66630193e+03 13 1.06283208e+03 1.48573544e+03 -1.39465190e+03 14 6.08351455e+02 1.62838077e+03 -1.24701568e+03 15 1.59129202e+03 -2.50654128e+03 -3.81650366e+02 16 -5.80707548e+02 5.18629623e+02 1.16088590e+01 17 -3.10692188e+03 -7.35181382e+02 2.42754886e+03 18 -2.91953331e+03 -8.22059071e+03 -7.06965312e+03 19 -8.52776997e+02 -3.92229614e+02 1.05311344e+03 20 -2.96317439e+02 -3.12289488e+01 2.40664226e+02 21 -1.57395228e+03 -1.44140324e+03 -1.81126030e+03 22 1.55202309e+03 1.49211228e+03 -1.97646636e+03 23 2.06567352e+03 -1.89281725e+03 3.64870652e+03 24 3.18953225e+02 -3.80267089e+03 2.21140990e+03 25 -3.18433352e+03 -6.22506403e+03 -3.20385876e+03 26 7.30813900e+03 1.59454748e+03 3.13569358e+03 27 1.21920088e+02 8.47271948e+03 7.63115276e+03 28 -9.27245274e+02 4.79005520e+03 4.63452615e+03 29 -6.74444475e+02 -4.87821954e+02 -3.71255460e+03 30 1.18695735e+03 2.22150623e+03 2.12850124e+03 31 5.13553583e+03 -1.32602784e+03 2.62304291e+03 32 -2.25040661e+03 5.48583860e+03 1.76656817e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pd (Configuration in file "config-T-Pd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 16299.7847134 Forces: 1 6.49207811e+02 -1.42900814e+03 1.22523816e+03 2 -2.45422406e+03 -2.81423182e+03 -1.04619265e+03 3 2.90234823e+03 7.81147551e+02 -2.81118698e+03 4 -3.05438649e+03 -2.87492224e+03 -4.47157958e+02 5 -1.82587315e+02 4.92477489e+02 5.27121747e+01 6 -6.36424629e+02 7.24219812e+01 9.01386701e+02 7 1.35578687e+03 -1.51917429e+02 -6.56826664e+02 8 -3.77704673e+01 1.14594908e+03 -4.16641882e+02 9 -7.73098290e+02 3.11224779e+02 8.05996297e+01 10 1.16168432e+02 -7.32851824e+02 1.03666688e+03 11 2.91317850e+03 3.66171567e+03 -4.31245759e+02 12 -2.98432771e+03 -8.63526551e+03 -1.56549639e+04 13 5.54297609e+02 1.55691444e+03 -4.86921137e+02 14 9.95042430e+02 1.23381514e+03 -1.10398457e+03 15 1.37216196e+03 -2.59736490e+03 -4.29155449e+02 16 -8.86766851e+02 -2.98629842e+02 -5.68370046e+01 17 -3.11019922e+03 1.19206046e+04 1.07080768e+04 18 -2.92362248e+03 -8.22296451e+03 -7.06451012e+03 19 -6.48431992e+02 5.72853907e+02 2.55183446e+02 20 6.37946978e+02 7.65941703e+02 -1.03146026e+03 21 -1.57423205e+03 -1.29021561e+03 -1.70587046e+03 22 8.83911264e+02 1.51709800e+03 -2.11903187e+03 23 1.77479272e+03 -2.15707126e+03 3.22394963e+03 24 3.21375166e+02 -3.80901902e+03 2.16219760e+03 25 -2.37408922e+03 -6.72491192e+03 -2.94418654e+03 26 8.75029570e+03 -9.10782038e+02 3.36528076e+03 27 2.84645355e+02 8.47861895e+03 7.31621808e+03 28 -1.20207289e+03 4.53435285e+03 4.62476292e+03 29 -6.69789867e+02 -4.82724958e+02 -3.70880851e+03 30 -3.12655751e+03 1.55907780e+03 4.31141367e+03 31 5.41307365e+03 -8.95070763e+02 1.27392393e+03 32 -2.28565162e+03 5.42273784e+03 1.57737136e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pm (Configuration in file "config-F-Pm.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2248003.16708 Forces: 1 -7.50841067e+04 -2.54632475e+04 -6.27076161e+04 2 1.69216309e+05 -2.19479745e+05 -8.63891821e+04 3 1.02579529e+05 -7.17716087e+04 2.49361234e+04 4 -3.53344048e+04 4.27589798e+05 -4.90938591e+05 5 -1.33820514e+05 -7.32641776e+04 -2.02737946e+05 6 6.43045480e+05 -6.90776133e+04 -9.84267435e+05 7 2.60442593e+05 -4.41124014e+05 1.54093120e+05 8 -1.13997235e+06 1.89217812e+05 6.02734684e+05 9 -2.73421766e+05 -2.70985922e+04 -9.92525901e+04 10 1.34159078e+05 2.30861498e+05 -2.03327693e+05 11 -6.06275260e+05 -3.78004276e+05 -8.43393990e+05 12 -2.71610668e+05 1.48747747e+05 1.30028861e+05 13 6.15693628e+04 2.87603699e+03 -5.70632530e+04 14 9.63005699e+03 1.26610224e+04 -1.34205393e+04 15 2.46147652e+05 3.48552635e+05 1.76885584e+04 16 -5.81778144e+05 8.43046637e+05 -1.39738607e+06 17 -1.75703185e+05 -4.95883496e+05 3.86714644e+05 18 1.60750668e+06 -9.65628390e+05 -9.94497410e+05 19 -3.10474921e+05 -3.99001023e+05 5.66600835e+05 20 -6.81001177e+05 -2.07147770e+05 8.91868849e+05 21 3.45193896e+05 -2.08183592e+05 -3.08300174e+05 22 2.17248148e+05 -8.92952797e+04 2.15570427e+05 23 1.39445044e+05 -9.77751037e+04 6.03883922e+04 24 1.85283930e+04 1.78071118e+05 8.11987310e+04 25 -1.74142881e+06 1.31092729e+06 -7.25596964e+05 26 -1.02626671e+04 3.60430827e+05 3.02618715e+05 27 7.09740676e+05 3.17027658e+05 7.49127955e+05 28 -7.86457821e+04 7.62700899e+04 6.90849272e+04 29 4.04110749e+05 -8.37045900e+05 1.17379728e+06 30 9.96994435e+05 1.79582077e+05 7.84273386e+05 31 7.89661689e+04 -4.57287087e+04 2.04134338e+05 32 -2.97104852e+04 2.51102888e+04 5.44196237e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pm (Configuration in file "config-T-Pm.xyz") ----------------------------------------------------------------------------------------------------- Energy = 3596059.29844 Forces: 1 1.21582720e+05 1.54348703e+05 3.09504115e+04 2 7.48632502e+05 -1.78809160e+05 7.17564866e+05 3 1.41403521e+05 2.26398211e+05 1.12122864e+05 4 4.50995783e+04 4.02263659e+05 -5.11895364e+05 5 -2.23345553e+05 3.77991797e+05 4.14268384e+05 6 6.59685058e+05 -6.56103765e+02 -8.27586965e+05 7 2.15532606e+06 2.73478444e+06 -5.11881673e+05 8 -1.14130389e+06 1.89916525e+05 6.03306431e+05 9 -2.01762189e+05 -3.39035725e+04 -9.18290670e+04 10 1.60818576e+05 2.92630237e+04 -3.14001781e+05 11 -6.05856862e+05 -3.80537709e+05 -8.43050276e+05 12 -2.19028031e+05 8.44593640e+04 2.03634997e+05 13 1.07387446e+05 2.20080125e+04 1.14331880e+05 14 -1.61124147e+05 -2.08479615e+05 -3.78105170e+04 15 1.37376679e+05 3.41441032e+05 4.90626638e+04 16 -2.49702725e+06 -2.33449184e+06 -8.18178858e+05 17 -6.18191971e+04 -5.32648596e+05 3.47343043e+05 18 1.60851011e+06 -9.65552954e+05 -9.98087855e+05 19 -3.14411555e+05 -3.87158506e+05 5.20262502e+05 20 -1.23903802e+06 -2.50886777e+05 1.58824798e+05 21 2.10684796e+05 3.18230804e+05 -6.44300529e+05 22 6.29373581e+04 -1.50724265e+04 2.40242438e+05 23 1.25909909e+05 -7.06792380e+04 -1.02188606e+05 24 -2.05261289e+04 1.49428133e+05 -1.14302012e+05 25 -1.41185243e+06 1.28063686e+06 -8.79786229e+05 26 -2.83273795e+04 2.56871193e+05 3.55073846e+05 27 6.55263245e+05 3.62901859e+05 5.86013049e+05 28 -3.43501626e+04 3.84408368e+04 7.83980447e+03 29 4.03896961e+05 -8.40097982e+05 1.17303750e+06 30 1.06635553e+06 3.41168617e+04 8.11476895e+05 31 -2.57840249e+05 -1.09295053e+04 3.45725124e+05 32 6.74300649e+03 -7.93597332e+05 -9.61817597e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Po (Configuration in file "config-F-Po.xyz") ----------------------------------------------------------------------------------------------------- Energy = 16025.9545368 Forces: 1 -1.26215449e+02 -1.21407373e+02 -5.43966138e+01 2 -1.65763559e+02 -1.26961915e+03 -1.38982073e+03 3 -5.58331327e+02 -7.92482337e+02 -5.08739751e+02 4 -1.23821793e+03 -2.47473465e+03 -1.93488989e+03 5 -9.49591162e+03 -8.27656875e+03 3.86856535e+02 6 9.03760282e+03 8.54647265e+03 -1.50591684e+03 7 1.05891496e+03 -6.51230957e+02 6.27254803e+02 8 -4.87447097e+01 1.45116721e+04 -9.30258957e+03 9 -8.90893886e+02 -7.41178340e+03 -6.87830861e+03 10 -4.02500219e+03 1.77460902e+03 -5.49016284e+03 11 -3.84255496e+03 -3.41225543e+03 2.81730294e+03 12 -2.36850427e+02 8.41465654e+03 5.86731890e+03 13 1.19680588e+03 -2.83404380e+03 -3.82277250e+03 14 1.32014128e+03 1.37434470e+03 -8.34421143e+02 15 1.01671169e+03 -7.30463961e+02 3.58988497e+02 16 6.38214151e+03 5.19579249e+03 6.85780185e+03 17 -6.99678575e+02 -8.07853788e+02 -4.65175014e+01 18 4.88678989e+03 1.63184000e+03 -7.70541663e+03 19 3.01103597e+03 -5.06722867e+03 2.42857969e+03 20 -7.42968002e+03 3.77607480e+03 6.42241206e+03 21 -1.06387170e+02 -1.46042739e+04 9.10973693e+03 22 1.29518305e+03 2.48788491e+02 -1.00915311e+03 23 1.03611974e+03 -1.43204549e+03 6.12195455e+02 24 -1.26243865e+03 1.16277052e+03 1.02202499e+03 25 -1.03535801e+03 7.92658473e+02 1.95840728e+03 26 5.08892537e+03 5.79719644e+03 -8.05943323e+03 27 8.65955820e+02 -5.65935309e+03 2.90124807e+03 28 -6.41832736e+03 6.41262885e+01 5.77632249e+03 29 -3.36385597e+03 -1.31821904e+03 -1.75576723e+03 30 1.35990976e+03 1.94998637e+03 -4.29921768e+02 31 2.32382477e+03 1.27046766e+02 2.79097991e+03 32 1.06414931e+03 1.49552816e+03 7.90797578e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Po (Configuration in file "config-T-Po.xyz") ----------------------------------------------------------------------------------------------------- Energy = 20612.6976229 Forces: 1 1.19313610e+02 -1.52477447e+03 2.29357886e+03 2 3.30775944e+02 -1.03008286e+03 -4.86949112e+02 3 -6.62446312e+02 -3.43771369e+02 -3.64635762e+02 4 -5.02542094e+02 -2.50556125e+03 -2.46283199e+03 5 -9.57621426e+03 -8.06522305e+03 1.93286775e+03 6 9.35410781e+03 9.66216440e+03 6.48093495e+02 7 5.43385337e+02 1.62001983e+03 -1.20327733e+03 8 -4.34900005e+01 1.45037199e+04 -9.30416951e+03 9 -2.08738806e+02 -7.67549441e+03 -6.77962206e+03 10 -8.06820784e+03 1.35867135e+03 -6.45326114e+02 11 -3.84648987e+03 -3.40637003e+03 2.81021161e+03 12 4.38455032e+02 7.92013567e+03 5.77295617e+03 13 1.30324649e+03 -3.17795853e+03 -3.28372588e+03 14 1.77122628e+03 9.95946048e+02 -3.46425972e+01 15 2.67507664e+02 -7.48070257e+02 5.68073392e+02 16 6.48861610e+03 4.82967907e+03 6.83218898e+03 17 1.50769468e+03 6.19987218e+02 -9.64747799e+01 18 4.89228671e+03 1.62513633e+03 -7.69870869e+03 19 3.49943189e+03 -4.23649153e+03 1.48268033e+03 20 -7.11994684e+03 5.07993015e+03 4.63894846e+03 21 -1.22349203e+03 -1.33942227e+04 9.28491052e+03 22 2.99569863e+02 4.56129103e+02 -5.84977881e+02 23 2.44219832e+01 -2.06127025e+03 -6.69898590e+02 24 -2.27130672e+03 1.83076055e+03 -1.19853676e+03 25 -8.65804185e+02 8.16594416e+02 1.98127123e+03 26 5.28570708e+03 5.27781523e+03 -8.12816011e+03 27 7.45737677e+02 -5.73304405e+03 2.56313267e+03 28 -6.02239809e+03 1.40547285e+02 5.36515842e+03 29 -3.35512353e+03 -1.31565879e+03 -1.74939198e+03 30 5.65585231e+02 -2.27098977e+03 1.03650763e+03 31 1.86880490e+03 -4.24876878e+02 2.33452519e+03 32 4.46032630e+03 1.17662366e+03 -4.85377558e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pr (Configuration in file "config-F-Pr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1339686.3674 Forces: 1 -3.02282314e+05 -5.23257969e+05 -2.13024218e+05 2 4.34738046e+05 4.02274709e+05 -7.12773309e+04 3 6.57083704e+04 -8.09445276e+04 1.50893584e+04 4 -2.03429088e+05 1.22438629e+05 2.06952396e+05 5 -1.94572190e+04 -9.15689092e+03 -3.41117155e+04 6 4.30786777e+04 -8.78452223e+04 -1.33194114e+05 7 3.12360830e+04 -2.28444700e+04 1.83453057e+04 8 -7.76941467e+04 -5.68994942e+05 -4.21224814e+05 9 -7.86282732e+04 -3.13567177e+04 -7.31828273e+04 10 2.69149270e+05 2.58282771e+05 -3.84453272e+05 11 3.78480337e+04 -2.05417795e+05 4.46486835e+04 12 -5.76457544e+05 1.69704618e+05 3.80732266e+05 13 2.02645657e+05 -1.86206480e+05 -1.06317470e+05 14 4.51001332e+04 4.38864796e+04 -2.11247119e+04 15 9.32277485e+04 1.30153485e+05 8.10653421e+04 16 2.80460781e+05 1.34938886e+05 -2.40190113e+05 17 -4.89802388e+04 -3.71814786e+04 -2.44463361e+04 18 -2.46431560e+05 -5.73055591e+05 -5.19722575e+05 19 -4.55491147e+05 -9.35515593e+04 4.72285444e+05 20 -2.27461509e+04 1.95796823e+04 5.37048870e+04 21 4.65267033e+05 1.68000071e+04 -4.77129294e+05 22 7.27938340e+04 -9.44621299e+03 -7.93003026e+04 23 2.94170957e+05 -3.55499256e+05 1.13942794e+05 24 -2.93487415e+05 3.29534616e+05 1.98204270e+04 25 -2.02628035e+05 -1.75776703e+06 -1.70311914e+06 26 -2.11468927e+05 7.53822094e+04 2.32167449e+05 27 1.26884827e+05 4.53004789e+05 6.04860549e+05 28 9.71793184e+04 1.74790461e+06 1.73682420e+06 29 7.90761358e+04 4.84553754e+05 4.40104546e+05 30 1.15476675e+04 1.88309816e+04 -5.12521461e+03 31 1.76919690e+04 2.87735385e+04 3.88307169e+04 32 7.13775167e+04 1.06482385e+05 4.75690843e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pr (Configuration in file "config-T-Pr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2015461.22323 Forces: 1 -2.63366859e+05 -6.62253837e+05 -3.26417524e+04 2 4.70194854e+05 4.06464101e+05 -2.33100326e+04 3 5.77810248e+04 -4.07502330e+04 1.62398727e+04 4 -1.51565649e+05 1.12493998e+05 2.30634740e+05 5 -3.71655332e+05 -5.36024061e+04 4.27501587e+05 6 -1.05226785e+05 -1.45120677e+05 -1.22385930e+04 7 2.49942721e+04 -5.66624974e+03 9.75846634e+03 8 -7.78473882e+04 -5.68858307e+05 -4.21162850e+05 9 1.20101897e+05 -5.31840174e+04 6.21475631e+03 10 2.62967395e+05 2.44487093e+05 -3.66703465e+05 11 3.80862418e+04 -2.05539747e+05 4.47017952e+04 12 -5.56629509e+05 1.51758399e+05 3.90314857e+05 13 2.41754697e+05 -1.14345787e+06 1.18159207e+06 14 -7.43598097e+04 1.50592549e+05 3.84973628e+04 15 7.70292779e+04 1.35294358e+05 8.42677647e+04 16 2.80519859e+05 6.93695909e+04 -2.70275328e+05 17 2.18103953e+04 -4.82301868e+04 -3.32330898e+04 18 -2.45770434e+05 -5.72982972e+05 -5.20019465e+05 19 -5.36246809e+05 4.41781330e+04 4.57455284e+05 20 1.97548630e+04 1.20229419e+05 -2.12513295e+05 21 4.77229189e+05 8.48331065e+04 -4.55590598e+05 22 -1.58827292e+04 3.67689438e+04 -1.00258831e+05 23 6.21938675e+05 -4.04012692e+05 -2.35918575e+05 24 -2.94114137e+05 4.13264034e+05 -1.03398882e+05 25 1.32138683e+05 -1.89033848e+06 -1.79105220e+06 26 -2.21579786e+05 2.28166459e+04 2.06551690e+05 27 8.70007609e+04 4.26331042e+05 5.28539536e+05 28 2.14369713e+05 1.80642437e+06 1.74268551e+06 29 7.89076037e+04 4.84402922e+05 4.39944967e+05 30 -2.31392464e+05 1.67324339e+05 -1.09220725e+05 31 -2.38369743e+05 -4.47697258e+04 3.36081105e+04 32 1.57428033e+05 9.61734361e+05 -1.15097069e+06 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pt (Configuration in file "config-F-Pt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 15382.5019429 Forces: 1 -2.41419477e+03 -2.29726287e+03 -3.22963879e+02 2 3.08256282e+03 2.37305605e+03 -2.48579435e+03 3 -1.12147644e+03 -3.30272273e+03 -2.84787381e+02 4 -3.09232383e+03 -3.70038736e+03 8.84457731e+02 5 -1.05916411e+03 -4.63304332e+02 -1.26038383e+03 6 2.34406368e+03 5.49836862e+03 -4.98123915e+03 7 8.26060621e+02 -7.10354565e+03 3.64815895e+03 8 -2.59975966e+03 5.61363454e+03 -4.37217027e+03 9 -1.86110052e+03 -1.60920449e+00 -2.61335295e+03 10 1.84719643e+03 1.32883723e+03 -2.67893722e+03 11 8.55571238e+03 -4.55135018e+03 -1.47964309e+03 12 -6.24790701e+03 6.69430339e+03 1.17372465e+03 13 -5.24303282e+01 -1.68565523e+02 -1.82100453e+02 14 3.15518862e+02 5.07040105e+02 -9.12295342e+02 15 8.38213244e+02 -2.70019971e+03 -1.84791354e+03 16 -7.94633349e+01 4.49661639e+02 -4.27387385e+02 17 -1.28889384e+03 -1.06079641e+03 -4.37503141e+01 18 9.00985980e+03 4.15475587e+03 -1.29879732e+04 19 7.09673342e+03 -8.24075586e+03 3.42600806e+03 20 -1.56578824e+04 4.52905454e+03 1.11972323e+04 21 -3.24945199e+03 -7.33222507e+03 3.62099660e+03 22 6.34757641e+03 3.47055083e+03 7.28006912e+02 23 5.74936964e+02 -6.28234219e+02 6.67137285e+02 24 -4.42363911e+03 -3.48430928e+03 2.66783902e+03 25 -2.75835688e+03 5.10216821e+02 3.84943787e+03 26 -1.33578273e+01 2.10038788e+03 1.87347359e+03 27 -3.43489399e+02 4.54696421e+02 1.17141311e+03 28 -8.98794854e+01 1.06836158e+02 4.84326136e+01 29 2.62001909e+02 -1.04365066e+02 -1.02918533e+03 30 1.29573859e+02 2.49455273e+03 2.37260995e+03 31 5.28372088e+03 4.72822677e+03 2.41452760e+02 32 -1.60960321e+02 1.25453878e+02 3.39496316e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pt (Configuration in file "config-T-Pt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 19750.3967217 Forces: 1 -8.09152724e+02 -3.27843516e+03 9.23012400e+02 2 3.48869258e+03 2.79827814e+03 -9.81278411e+02 3 -1.04993784e+03 -2.80925137e+03 -4.01380205e+02 4 -2.36333956e+03 -3.95929047e+03 1.12679515e+03 5 -1.08008497e+03 -3.59397575e+02 -7.79225157e+01 6 2.06248998e+02 6.95271224e+03 -4.74653680e+03 7 8.58840376e+02 -6.60391837e+03 3.67793720e+03 8 -2.59351030e+03 5.60328394e+03 -4.37698492e+03 9 1.37914866e+03 -8.23377585e+02 -5.11674906e+03 10 2.80284113e+03 9.03928714e+02 -1.62193798e+03 11 8.56427623e+03 -4.54069864e+03 -1.48547963e+03 12 -4.93525307e+03 6.87934447e+03 6.49435655e+02 13 -6.30188259e+01 3.95099119e+02 8.09118754e+02 14 2.46542226e+03 -8.00325207e+01 2.97319946e+03 15 -4.52608352e+03 -2.74960766e+03 -6.42890824e+02 16 -3.47857832e+02 -2.71733220e+02 -5.80513471e+02 17 -1.20018392e+02 -3.95406488e+02 -6.33314318e+02 18 8.99666212e+03 4.14456072e+03 -1.29778108e+04 19 7.35016061e+03 -8.24146491e+03 2.36625566e+03 20 -1.51858349e+04 5.46643811e+03 9.80757633e+03 21 -3.25109464e+03 -6.46799490e+03 3.74496673e+03 22 6.08137658e+03 3.61186545e+03 7.41304894e+02 23 -9.72769345e+02 4.42839100e+00 1.01252047e+03 24 -4.23581707e+03 -3.53909642e+03 1.29915571e+03 25 -1.18822104e+02 1.76059074e+02 4.82940826e+03 26 -1.46812220e+02 1.54702535e+03 1.99261457e+03 27 -4.95000265e+02 4.44843929e+02 8.07891049e+02 28 -4.08248214e+02 -1.28108806e+03 -1.60182808e+03 29 2.68477351e+02 -9.66477309e+01 -1.02134339e+03 30 -4.92018988e+02 2.10337851e+03 2.48275960e+03 31 4.43479362e+03 4.57854731e+03 8.01605478e+02 32 -3.70226576e+03 -1.12352388e+02 -3.77958698e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pu (Configuration in file "config-F-Pu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 223818.649181 Forces: 1 -4.86369304e+04 -2.76967345e+04 -4.90956564e+03 2 -1.36590400e+05 2.16089420e+05 -2.03305021e+04 3 4.83927553e+03 -3.24558548e+04 4.47703265e+04 4 -3.20921571e+04 -1.05920978e+05 -1.14971449e+05 5 1.70403829e+05 -1.69160124e+05 -4.33164130e+04 6 3.73975877e+04 6.71412688e+03 -4.61462056e+04 7 5.35752740e+03 -1.16299225e+04 6.75229919e+03 8 -3.78155461e+04 7.96790075e+03 1.67499252e+04 9 -7.75043187e+03 -3.22230254e+03 -7.59471959e+03 10 1.00227876e+04 2.39356706e+04 -2.25343406e+04 11 7.06321778e+03 -1.39210825e+04 1.36764099e+04 12 -7.52649132e+04 -1.44591120e+02 -6.97565632e+04 13 5.26015773e+02 -6.29929393e+03 -1.19582911e+04 14 1.00743426e+04 8.61400707e+03 -5.24385172e+03 15 2.72871469e+04 -2.89005896e+04 -1.25144144e+04 16 -8.85547283e+04 2.56178931e+03 -5.02734515e+04 17 -1.42097318e+04 -1.61965219e+04 6.66041452e+03 18 1.42942715e+04 1.14375893e+05 -1.02605386e+05 19 -8.15506049e+03 -1.22894578e+05 1.09073547e+05 20 -1.16603716e+04 5.20147658e+03 5.47710623e+03 21 7.34728232e+03 -1.01855087e+04 4.75795732e+03 22 9.78311167e+04 -2.34961092e+04 -6.40974744e+04 23 2.53821218e+04 -2.04853661e+04 3.73255765e+03 24 -6.37682827e+04 -9.87851360e+03 8.52791644e+04 25 1.18894415e+04 9.02585932e+04 1.21282585e+05 26 7.14992616e+04 3.05941960e+04 6.17600898e+04 27 -3.06159487e+04 6.90702901e+03 4.28950192e+04 28 -1.14233475e+04 3.08389219e+03 1.37107164e+04 29 -1.53719214e+04 3.45864862e+04 -3.55797155e+04 30 7.26815916e+04 3.62608104e+04 5.73812149e+04 31 1.80214336e+04 -2.74570118e+03 1.29869042e+04 32 -1.00084793e+04 1.80824812e+04 4.88610609e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pu (Configuration in file "config-T-Pu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 275536.836835 Forces: 1 -4.52289655e+04 -2.62804133e+04 -1.67888381e+03 2 -1.36281632e+05 2.18301517e+05 -1.58827149e+04 3 5.55186486e+03 -2.82076514e+04 4.65790132e+04 4 -2.95670762e+04 -1.07293906e+05 -1.15058301e+05 5 1.72715071e+05 -1.71127457e+05 -3.11673416e+04 6 3.80943913e+04 8.58010081e+03 -3.61881729e+04 7 3.94351260e+03 -6.74458136e+02 3.93209295e+03 8 -3.78396566e+04 7.97093682e+03 1.67602293e+04 9 -6.21161677e+03 -3.60019438e+03 -7.64121662e+03 10 1.02510644e+04 1.73079022e+04 -2.34031131e+04 11 7.07212078e+03 -1.39280119e+04 1.36935989e+04 12 -6.57646649e+04 -3.23202889e+03 -7.41939918e+04 13 3.30831207e+03 -7.43591972e+03 1.55999388e+04 14 1.00638430e+04 7.74237615e+03 -6.63672667e+02 15 1.79386125e+04 -3.06352236e+04 -1.25864527e+04 16 -8.81665730e+04 -1.06660548e+04 -5.59850695e+04 17 -2.01081718e+04 5.29998030e+03 4.49669338e+03 18 1.42976791e+04 1.14439052e+05 -1.02707705e+05 19 -1.02783847e+04 -1.20610667e+05 9.93575910e+04 20 9.51375040e+04 9.51134271e+04 -9.61172931e+03 21 -3.53120699e+02 9.83525766e+03 6.00662441e+03 22 9.65895804e+04 -2.34105608e+04 -6.42357445e+04 23 -8.56448256e+04 -1.03240906e+05 1.18744737e+04 24 -6.39492236e+04 -6.11291980e+03 7.27519047e+04 25 1.36773744e+04 8.99805331e+04 1.22181265e+05 26 7.90303948e+04 1.28544974e+04 6.45508286e+04 27 -4.22992138e+04 7.96607518e+03 2.42899169e+04 28 -8.15535599e+03 -6.45444922e+03 1.40528321e+04 29 -1.53701946e+04 3.45701850e+04 -3.56591008e+04 30 7.18657312e+04 2.65677708e+04 6.54217838e+04 31 2.62995553e+04 -6.58578343e+03 -3.16772028e+02 32 -1.06179362e+04 1.29669951e+04 5.43119442e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ra (Configuration in file "config-F-Ra.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6885347.47228 Forces: 1 -5.63311324e+04 -1.57468064e+06 -1.36920462e+06 2 2.53557285e+06 -2.54740493e+06 -3.29366149e+05 3 2.53000343e+06 -1.22091233e+06 -2.75311609e+06 4 -1.41760523e+06 1.28501534e+06 5.89512151e+05 5 7.48727221e+03 -5.86140731e+04 -6.13544278e+04 6 3.28399214e+05 -4.24518960e+05 -3.46606135e+05 7 9.53574794e+05 -6.02705638e+05 -4.02431329e+05 8 -1.55253658e+05 6.44029483e+05 -9.05701886e+05 9 -3.10629075e+06 8.84200324e+05 -7.24720115e+05 10 8.78369565e+05 1.90544608e+06 -1.82217620e+05 11 5.23116614e+04 -4.29968682e+06 -2.55207520e+06 12 -1.39748859e+06 6.84513180e+05 -1.67230456e+05 13 -3.56503759e+06 -6.68523187e+05 -2.97342799e+06 14 8.55597066e+05 1.04590240e+06 -5.90076443e+05 15 4.96764221e+06 -2.89311391e+06 2.38325215e+06 16 -3.48908415e+06 2.92136422e+06 -1.58411986e+05 17 -3.38675695e+06 -5.85736927e+05 2.85707254e+06 18 4.04414068e+06 -2.25862088e+06 -6.63431236e+05 19 7.10462866e+04 -1.75516199e+05 2.80744340e+05 20 -1.33918620e+05 -2.55325764e+05 4.35825173e+05 21 -7.14258762e+05 -5.34356935e+05 6.67703070e+05 22 9.90393324e+05 -4.78850415e+05 9.24435977e+04 23 4.62683269e+04 -3.51868520e+04 4.05777240e+04 24 7.27624489e+04 3.66612226e+05 7.16980785e+05 25 -3.23306067e+06 3.27386758e+06 1.69285183e+06 26 1.74773971e+06 4.69093189e+06 2.65642292e+06 27 2.60611868e+05 -1.43155754e+05 4.27397137e+04 28 -2.31350437e+05 2.08532759e+05 3.41886835e+04 29 -8.36044044e+05 4.06076099e+05 1.98595892e+05 30 1.43180201e+06 3.51054936e+05 1.11441943e+06 31 2.69986546e+05 -2.36349329e+05 1.45603034e+05 32 -3.21228679e+05 3.25713033e+05 2.30438644e+05 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ra (Configuration in file "config-T-Ra.xyz") ----------------------------------------------------------------------------------------------------- Energy = 9559599.85645 Forces: 1 -2.91941056e+05 -1.21395294e+06 -1.21978737e+06 2 2.55249281e+06 -2.60728998e+06 -2.04531837e+05 3 2.03759658e+06 2.68193991e+06 -4.57719594e+06 4 -1.29232157e+06 1.23986199e+06 6.02376246e+05 5 4.53800358e+04 -3.08157683e+05 4.28860450e+05 6 3.03800812e+04 -1.70106520e+06 1.42315912e+06 7 8.09704340e+05 2.44100605e+06 -1.78433080e+06 8 -1.57754144e+05 6.44926465e+05 -9.05231470e+05 9 -3.28262850e+06 7.72105008e+05 -7.52775169e+04 10 1.66861595e+06 1.74467581e+06 6.92617334e+05 11 5.40519452e+04 -4.30286755e+06 -2.55143351e+06 12 -3.41343386e+05 5.34575546e+05 -7.70717278e+05 13 -3.60749339e+06 -6.92840033e+05 -2.82114791e+06 14 9.38292101e+05 1.19727015e+06 -4.83018823e+03 15 4.85119051e+06 -2.96432040e+06 2.35154306e+06 16 -3.80657253e+06 2.39506596e+06 -2.84144994e+05 17 -3.30401060e+06 -5.03776647e+05 2.85548083e+06 18 4.05726497e+06 -2.25871320e+06 -6.64472402e+05 19 1.81723538e+05 -4.20725684e+04 1.15162248e+05 20 2.73871861e+05 -5.62054892e+05 2.06267777e+05 21 -7.06904884e+05 -4.84484039e+05 6.78715132e+05 22 3.63007503e+05 -8.03772395e+05 -1.81178918e+04 23 4.82666366e+04 1.37317826e+05 9.72487902e+04 24 3.47070203e+04 6.63984142e+05 2.46808128e+05 25 -2.65212910e+06 3.62082714e+06 1.78329586e+06 26 2.28999700e+06 7.86287828e+05 4.48476536e+06 27 6.10485003e+05 -1.55682414e+05 -6.11093398e+05 28 -6.84827989e+05 2.28232293e+05 -9.52782485e+05 29 -8.38560093e+05 4.05815782e+05 1.97920615e+05 30 8.45782286e+05 -2.14920536e+06 3.19054368e+06 31 -9.41158072e+04 1.02996572e+06 -1.73123359e+06 32 -6.32207130e+05 2.26397689e+05 -1.78436030e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = Rb (Configuration in file "config-F-Rb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1140729.15694 Forces: 1 -5.43328618e+04 -9.12615110e+04 -5.17715075e+04 2 8.20461245e+04 1.65846049e+04 -6.44457458e+04 3 -8.42598051e+04 -4.98699728e+04 4.95199583e+04 4 -1.88483349e+05 -6.79631884e+05 6.74583668e+05 5 3.68262335e+03 -8.34004397e+04 -9.88099531e+04 6 9.41974306e+04 1.08017341e+05 -1.65803960e+05 7 3.74569226e+04 -2.20117488e+05 5.50734321e+04 8 -2.64064766e+05 -2.44869906e+05 8.76631317e+04 9 -1.67364680e+05 4.73299703e+05 -7.67151691e+05 10 4.24243794e+03 1.75578127e+04 -2.54732435e+04 11 3.19313017e+05 2.95467985e+05 -1.85327683e+05 12 -6.95317439e+04 1.29765758e+05 3.03804738e+04 13 -3.10653980e+05 -1.20381067e+05 -2.92356015e+05 14 4.86512287e+05 2.13792409e+05 -2.44426483e+05 15 4.33944243e+05 1.87120385e+05 7.77192301e+04 16 -3.30328473e+05 5.08385096e+04 3.19512367e+05 17 -1.26695816e+04 -1.76383489e+04 2.09130223e+03 18 7.63640151e+04 -2.01917100e+05 1.87748143e+05 19 -2.93881783e+05 8.18885172e+04 3.68423124e+05 20 -1.18504201e+04 1.64557075e+03 1.39991556e+04 21 2.88004098e+05 -1.50240891e+05 -3.32783820e+05 22 3.76519999e+04 1.74301266e+05 -1.17709556e+05 23 7.77995914e+03 -1.22024624e+05 2.30706881e+05 24 3.99673218e+04 -1.59969677e+05 1.38960837e+05 25 -1.69595502e+05 8.17251935e+04 1.10090675e+05 26 6.73397441e+02 8.72050799e+04 -5.75210807e+04 27 -3.40664436e+05 -1.08056924e+05 1.22886557e+05 28 -8.52952344e+03 5.32617059e+03 8.58523854e+03 29 -7.15100048e+05 -1.47045088e+05 -9.88362581e+05 30 2.90701377e+04 2.56323418e+04 -6.12127688e+03 31 9.69058412e+05 1.41478104e+05 8.49837295e+05 32 1.11346527e+05 3.04778169e+05 7.02831269e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Rb (Configuration in file "config-T-Rb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1708930.45679 Forces: 1 1.02571489e+06 -7.81785247e+05 7.77620862e+03 2 -4.13716941e+03 1.98921081e+04 8.23903946e+04 3 -8.53121630e+04 -2.61420751e+04 6.18922853e+04 4 -1.41807947e+05 -6.67722714e+05 6.91034117e+05 5 2.50665506e+04 -3.79753039e+04 -7.30084251e+04 6 -1.01617875e+06 5.33687370e+05 1.62484821e+05 7 8.78235134e+03 3.59358142e+04 -5.38454150e+04 8 -2.64341607e+05 -2.44790443e+05 8.78251003e+04 9 -9.49661310e+04 5.07160138e+05 -7.54765012e+05 10 -2.82713009e+04 -2.96775224e+04 -1.42323260e+04 11 3.19455043e+05 2.95441181e+05 -1.85248427e+05 12 4.17868390e+03 1.07644434e+05 4.35920479e+04 13 -3.08415827e+05 -1.86673510e+05 -8.12569945e+04 14 4.27808058e+05 1.31529427e+05 -3.45103233e+05 15 3.64372935e+05 1.93086253e+05 1.00049370e+05 16 -3.51322911e+05 -6.13472057e+02 3.17436336e+05 17 1.29467352e+05 4.87014827e+04 2.19245619e+04 18 7.64883771e+04 -2.01799923e+05 1.87321351e+05 19 -3.05310474e+05 8.25533319e+04 3.14503370e+05 20 2.50120679e+04 2.84546400e+05 -4.16832105e+05 21 3.47643516e+05 -5.50739933e+03 -3.69849176e+05 22 -2.60765802e+04 2.07481221e+05 -1.16305613e+05 23 -7.26422909e+04 -1.44092714e+05 1.92956349e+05 24 1.41309016e+05 -1.53342103e+05 1.59641954e+04 25 -1.53736130e+05 7.31242613e+04 1.07685722e+05 26 -5.49458176e+04 -2.53012195e+04 -7.22390376e+04 27 -3.52248070e+05 -1.07790242e+05 1.00681384e+05 28 2.63491893e+04 -4.16026375e+04 5.89909143e+04 29 -7.15362255e+05 -1.47485791e+05 -9.89125388e+05 30 -4.99415088e+04 -1.71174518e+05 1.29995949e+05 31 9.90951506e+05 1.30763554e+05 7.94152588e+05 32 1.12417401e+05 3.21929856e+05 -6.84591498e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Re (Configuration in file "config-F-Re.xyz") ----------------------------------------------------------------------------------------------------- Energy = 99489.1854025 Forces: 1 -2.41783542e+03 -5.81171518e+02 -2.97172579e+03 2 -3.03708259e+04 2.85703552e+04 -8.17115941e+03 3 2.55863009e+04 -1.64409551e+04 -1.74959676e+04 4 -9.67849714e+03 1.12806806e+04 -1.50952614e+04 5 2.51880064e+04 -3.70280311e+04 -1.32045405e+03 6 1.79172235e+03 1.91068172e+04 -2.18402578e+04 7 8.76072615e+03 -2.51412630e+04 1.65735771e+04 8 -1.38046598e+04 -4.22833743e+03 -1.64379216e+04 9 -3.18188627e+02 -1.13935875e+03 -1.77710002e+03 10 -3.41211509e+04 1.69465225e+02 -5.33600568e+04 11 -1.92199804e+04 -5.17778007e+03 -1.31641169e+04 12 -1.71520561e+03 3.10713503e+03 -8.75178143e+02 13 -6.12125597e+03 4.73462806e+02 -1.72611252e+04 14 6.88165609e+03 1.47867132e+04 -1.34438980e+04 15 9.89054981e+03 -7.62311501e+03 2.92258587e+04 16 3.70225394e+04 2.02580110e+04 5.03048046e+04 17 -1.79567496e+04 -1.15720741e+04 2.77580939e+04 18 -5.08650385e+03 -4.29017203e+04 -2.95772681e+04 19 -5.52590986e+04 -1.28677523e+04 5.73186812e+04 20 -3.03671157e+04 -1.28433753e+04 1.44922264e+04 21 4.75773792e+04 -9.14889393e+03 -5.51206700e+04 22 2.39636706e+04 4.14810588e+03 8.95296098e+03 23 5.09136576e+03 -4.74660608e+03 3.43383903e+03 24 -8.76997088e+03 -1.13559779e+04 2.00619702e+04 25 -1.35410760e+04 1.76455386e+04 5.78359007e+03 26 1.32309672e+04 2.81275390e+03 -1.85098415e+04 27 1.40115930e+04 3.23589053e+04 2.90231784e+04 28 -1.63969073e+04 2.86786496e+03 1.93564493e+04 29 3.00512913e+04 3.31571972e+04 3.96127554e+02 30 8.70688297e+02 2.50644057e+03 -1.87686694e+03 31 1.42293130e+04 8.71737371e+03 4.13070504e+03 32 9.97252323e+02 8.29591576e+02 1.48680688e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Re (Configuration in file "config-T-Re.xyz") ----------------------------------------------------------------------------------------------------- Energy = 146439.573218 Forces: 1 1.55602023e+03 3.08430626e+03 -1.09050078e+03 2 -2.98407520e+04 2.33364164e+04 8.57146568e+02 3 2.20873749e+04 -1.06967960e+04 -1.72382565e+04 4 -6.40703169e+03 1.32369814e+04 -1.46635380e+04 5 2.56302354e+04 -3.23331821e+04 2.63877734e+03 6 1.32588567e+03 1.99852492e+04 -1.75687410e+04 7 1.42245927e+03 -2.36381872e+04 1.80451226e+04 8 -1.37901389e+04 -4.23498969e+03 -1.64504132e+04 9 3.35813966e+04 -3.06361618e+04 4.37121207e+03 10 -5.53889685e+04 -9.18538144e+03 -1.51354859e+04 11 -1.92293165e+04 -5.17052350e+03 -1.31753216e+04 12 8.45643093e+03 -2.31926975e+03 7.54650139e+03 13 -7.34715065e+03 2.00070556e+03 -1.27538541e+04 14 -3.68440427e+04 4.46884569e+04 -1.77622214e+04 15 6.56334571e+03 -8.91033694e+03 2.91494370e+04 16 4.06848090e+04 1.49535954e+04 5.13057820e+04 17 -4.70634919e+04 3.98442617e+04 1.65206646e+04 18 -5.12528676e+03 -4.29040902e+04 -2.96887537e+04 19 -6.54619112e+04 5.30275241e+03 5.26027102e+04 20 -7.95393467e+03 -3.02960571e+04 9.35961813e+03 21 4.79119173e+04 -7.27653200e+03 -5.63015497e+04 22 2.11764455e+04 2.49595270e+03 9.20132739e+03 23 6.21892880e+03 -3.82398017e+03 -3.01530766e+02 24 -7.03930616e+03 -1.22899848e+04 1.43392663e+04 25 -1.01303432e+04 1.87162280e+04 5.70891773e+03 26 4.46758871e+04 -4.59282415e+04 -4.23857956e+03 27 1.48957623e+04 3.65145396e+04 1.87409355e+04 28 -3.66668086e+03 1.95478544e+03 2.08404425e+04 29 3.00584460e+04 3.31680944e+04 4.05585849e+02 30 -1.17240388e+04 4.32722732e+02 -9.83418160e+03 31 -1.06061458e+04 2.22390349e+04 -2.29799319e+03 32 3.13731956e+04 -1.23103690e+04 -3.31325263e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Rf (Configuration in file "config-F-Rf.xyz") ----------------------------------------------------------------------------------------------------- Energy = 199911.899372 Forces: 1 -7.60751625e+03 -1.28698386e+04 -7.45455061e+03 2 1.47246681e+04 2.89769652e+04 -4.02065622e+04 3 1.78995628e+04 -3.04822748e+04 2.84773336e+04 4 -2.53911616e+04 1.48380564e+04 1.08956619e+04 5 -1.18978008e+05 -1.23804434e+05 -2.39724739e+04 6 9.09845195e+04 2.16791786e+05 -1.35701039e+05 7 4.11377058e+04 -1.14423756e+05 1.42859498e+05 8 -2.10959665e+04 -2.86918093e+04 -4.37794186e+04 9 -9.27567757e+03 -2.33605314e+04 -2.89466365e+04 10 -6.14386888e+04 6.42534104e+04 -2.87599366e+04 11 -1.97479662e+04 -1.22160511e+04 -7.90234438e+03 12 -8.06144545e+03 2.89804973e+04 2.00903724e+04 13 6.39571150e+04 -8.89365326e+04 -3.05832044e+04 14 5.81936352e+03 7.42257706e+03 -6.76958074e+03 15 1.18267243e+05 -2.47195846e+04 -1.26898983e+05 16 -2.11314439e+03 9.02202755e+04 6.81103404e+02 17 -2.10626610e+04 -1.47417174e+04 -1.41440311e+04 18 -5.39336068e+04 -1.20149068e+04 2.09654997e+04 19 2.47634046e+04 2.47952043e+02 2.34791229e+04 20 -1.50384894e+04 1.01442118e+04 1.27314704e+03 21 -2.08733043e+03 -7.56146291e+03 -7.86260739e+03 22 4.53309991e+04 2.01424707e+03 3.17320970e+04 23 7.34566614e+03 -1.37997991e+03 6.82450864e+03 24 2.19176089e+04 -1.30473356e+04 1.14694759e+04 25 -2.63817475e+04 -4.63420894e+04 -2.58431621e+04 26 2.97454842e+04 1.95619143e+04 -2.95620325e+03 27 -1.44644888e+04 1.26556726e+04 9.70849843e+03 28 -6.86057980e+03 3.19644159e+04 4.68490803e+04 29 -1.02651800e+05 -1.74144078e+04 1.51184927e+05 30 3.41341495e+04 4.84145733e+04 5.87241241e+03 31 1.54412243e+04 -1.87857496e+04 1.13876342e+04 32 -1.52784366e+04 1.43059076e+04 8.03036011e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Rf (Configuration in file "config-T-Rf.xyz") ----------------------------------------------------------------------------------------------------- Energy = 261446.155041 Forces: 1 -6.61727324e+03 -8.06152206e+03 -8.06140279e+03 2 1.47971185e+04 2.91235243e+04 -3.78601834e+04 3 1.78697394e+04 -2.91870495e+04 2.81334550e+04 4 -4.87066539e+03 2.20897877e+04 7.05072104e+03 5 -1.26666705e+05 -1.20272643e+05 -1.30694179e+04 6 8.94202211e+04 2.18269605e+05 -1.34559568e+05 7 2.48573486e+04 -1.21617350e+05 1.43737971e+05 8 -2.11039776e+04 -2.87002691e+04 -4.37780925e+04 9 2.99308790e+04 -4.74081708e+04 -2.99848394e+04 10 -6.04268513e+04 6.44554569e+04 -2.65021627e+04 11 -1.97594841e+04 -1.22168378e+04 -7.90701370e+03 12 1.04506471e+03 2.64594336e+04 2.20689812e+04 13 6.49988693e+04 -8.84659982e+04 -2.84730963e+04 14 -3.69152382e+04 2.76749411e+04 -5.02232098e+03 15 1.16770328e+05 -2.54377465e+04 -1.26729375e+05 16 -1.93898958e+03 8.91118243e+04 4.56700097e+02 17 -3.44248577e+04 1.61327222e+04 -2.46165899e+04 18 -5.39396524e+04 -1.20197694e+04 2.09728907e+04 19 2.52475343e+04 8.53367110e+02 2.12403177e+04 20 -8.13449384e+03 8.16436158e+03 6.83636330e+03 21 -2.90177131e+03 -1.25433366e+03 -1.08179205e+04 22 3.59710856e+04 2.60164174e+03 2.99966179e+04 23 1.12437208e+05 1.67822120e+05 7.96140340e+03 24 2.18236864e+04 -1.29466754e+04 1.12048190e+04 25 2.50937323e+04 -5.39833271e+04 -4.44055261e+04 26 4.40436860e+04 -1.39607567e+03 -2.33255041e+03 27 -1.51572812e+04 1.06145144e+04 5.64386178e+03 28 -3.37814667e+03 2.42609662e+04 5.46495030e+04 29 -1.02662195e+05 -1.74164426e+04 1.51185195e+05 30 5.56553808e+03 5.94274107e+04 2.82815466e+03 31 -1.79028733e+04 -2.53596519e+04 3.43432085e+04 32 -1.13071584e+05 -1.61317813e+05 -4.19010463e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Rg (Configuration in file "config-F-Rg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2823.23837008 Forces: 1 -3.66477551e+01 -3.47307393e+01 -5.72796063e+01 2 3.03137353e+03 -3.22638723e+03 -9.11055119e+02 3 1.86199209e+02 -2.26062120e+02 -2.59196451e+02 4 -3.50972811e+02 3.34132951e+01 -3.13792014e+02 5 -3.43102537e+03 -2.50365353e+03 -7.79263682e+01 6 3.23592199e+03 3.02111232e+03 -6.00437432e+02 7 1.99376719e+02 -5.31334291e+02 6.81232950e+02 8 2.00404309e+03 -2.19627605e+03 3.40586282e+02 9 -3.55105428e+03 2.76100059e+03 4.63958072e+02 10 1.41515499e+02 1.98863936e+02 -8.75274181e+01 11 -2.34787679e+03 1.74725335e+03 -9.53997645e+01 12 -9.77807446e+00 1.15400096e+01 -1.65766126e+01 13 2.93013152e+02 1.54013592e+02 -4.16493872e+02 14 3.46623186e+01 5.27487884e+01 -4.70052024e+01 15 1.46162252e+02 3.28462705e+02 -2.86052485e+02 16 7.47498326e+02 4.11086981e+02 -6.58170556e+02 17 -2.25959343e+02 -4.70665183e+02 -3.23647625e+01 18 2.07296352e+02 2.65443737e+02 -1.38957958e+01 19 -4.45255409e+02 -4.73722352e+02 3.44776264e+02 20 -2.27575254e+02 -2.92953155e+01 4.35537301e+02 21 3.73334001e+02 -5.16620379e+02 -3.62294950e+02 22 1.96514262e+02 -3.43179556e+02 5.08315859e+02 23 2.29581292e+01 -1.15613257e+01 1.33247102e+01 24 5.10167475e+02 5.39779279e+02 3.04452706e+02 25 -4.93762497e+02 5.11618690e+02 -2.57253928e+02 26 -2.09867140e+03 1.58606443e+03 1.15246548e+02 27 3.76059755e+02 -3.41929573e+02 4.48337190e+02 28 -3.15529163e+02 3.58355214e+02 -1.63442742e+01 29 1.42460871e+03 -1.43750345e+03 4.41580749e+02 30 4.84227259e+01 7.31212407e+01 -6.36308107e+01 31 2.72080512e+02 -7.46918032e+01 2.51854227e+02 32 8.29001407e+01 3.63734741e+02 2.23494564e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Rg (Configuration in file "config-T-Rg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 3810.18415031 Forces: 1 4.02187273e+03 -2.39451211e+02 -1.16797229e+03 2 3.02427544e+03 -3.30497294e+03 -7.99712668e+02 3 1.83402394e+02 -2.32438378e+02 -2.63210495e+02 4 -2.06132732e+02 -2.08376087e+01 -3.33925960e+02 5 -3.26437467e+03 -2.54661705e+03 1.44780361e+02 6 1.10730567e+03 3.97754779e+03 -1.01888742e+03 7 -1.79125923e+03 -1.18364384e+03 2.28563237e+03 8 2.00667251e+03 -2.19815666e+03 3.37805799e+02 9 -3.57607713e+03 2.73323778e+03 5.27941661e+02 10 1.29402837e+02 1.33159102e+03 1.83927696e+03 11 -2.35029752e+03 1.74899925e+03 -9.91388683e+01 12 5.17909655e+02 -8.69547333e+01 -4.55308079e+02 13 2.39640800e+02 1.62279458e+02 -3.13609875e+02 14 5.83297242e+01 1.40258791e+02 7.75771349e+01 15 2.83792625e+01 3.49584499e+02 -2.91246105e+02 16 7.50111088e+02 4.18287895e+02 -6.60938146e+02 17 -1.03825797e+02 -3.27156328e+02 -1.10654326e+02 18 2.03679866e+02 2.62988507e+02 -8.37533333e+00 19 -6.34718502e+02 -3.99509425e+02 2.11420703e+02 20 -1.50929342e+02 3.94444228e+01 3.95319441e+02 21 3.75898049e+02 -5.18704314e+02 -3.62851415e+02 22 1.06136043e+02 -3.49947449e+02 5.33465320e+02 23 -1.44391467e+02 7.68226375e+02 6.03945209e+02 24 4.80517319e+02 5.82859814e+02 1.72572606e+02 25 -4.84106729e+02 5.16422830e+02 -2.49915333e+02 26 -2.10170048e+03 1.59241155e+03 1.18276131e+02 27 2.27914742e+02 -1.43214994e+03 -1.32022362e+03 28 -2.95528398e+02 2.71729814e+02 1.61657919e+01 29 1.42741568e+03 -1.43374790e+03 4.48092540e+02 30 -4.80628320e+02 -7.69730321e+02 -2.26779734e+02 31 3.07499563e+02 -1.75160303e+02 4.32056672e+01 32 3.87606940e+02 3.23308605e+02 -7.27280315e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Rh (Configuration in file "config-F-Rh.xyz") ----------------------------------------------------------------------------------------------------- Energy = 24078.6889238 Forces: 1 -2.96388919e+03 -9.20833559e+02 -2.14073804e+03 2 9.38798988e+02 1.70817710e+03 -2.33190669e+03 3 1.93477893e+03 -2.64046603e+03 2.60493310e+03 4 -4.35219339e+03 -2.80046079e+03 -5.20816796e+03 5 -3.20477713e+03 -1.67200486e+03 -4.21804681e+03 6 1.95334754e+04 -1.34195284e+03 -1.80015704e+04 7 4.05152332e+03 -4.41828929e+02 4.16277819e+03 8 -2.13353532e+04 3.08334581e+02 1.60624785e+04 9 -5.78871801e+03 -7.03495894e+03 -2.54489795e+03 10 -2.79321302e+03 1.26027448e+04 -3.96741112e+02 11 3.26855762e+03 -2.30117447e+03 -3.96429157e+03 12 -1.69312770e+03 2.55948783e+03 1.57672941e+03 13 8.30894719e+03 -6.95302215e+03 -1.40087835e+03 14 3.13196701e+02 5.16348112e+02 -4.15875689e+02 15 1.18089482e+02 3.48471509e+03 -6.70486009e+03 16 1.09737067e+04 1.49229359e+03 -9.54006463e+03 17 -7.44161551e+02 -8.40893912e+02 2.07575564e+02 18 4.47031543e+03 -1.58653465e+03 2.71539267e+03 19 -1.25022922e+02 -2.39736960e+02 3.02062018e+02 20 -3.91905606e+02 -2.03960894e+03 3.14023350e+03 21 -7.25170172e+03 -2.45957930e+03 -6.89396008e+03 22 2.55649548e+03 -6.10775639e+03 3.31808675e+03 23 8.06057403e+03 8.20787745e+02 6.95706018e+03 24 -1.14372738e+03 1.04768484e+03 6.55670709e+02 25 -4.51557040e+03 2.05039886e+03 2.16346481e+02 26 -1.00076575e+04 5.18361764e+03 1.04375099e+04 27 1.08055351e+04 -6.65698057e+03 3.64974295e+03 28 -1.06387414e+04 9.38507437e+03 1.21925827e+03 29 -3.28423981e+03 -5.15870711e+03 -4.54696235e+03 30 2.46220676e+03 4.42565938e+03 2.34908081e+03 31 2.39160192e+03 4.01438942e+02 4.41921134e+03 32 4.61969303e+01 5.20973747e+03 4.31481132e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Rh (Configuration in file "config-T-Rh.xyz") ----------------------------------------------------------------------------------------------------- Energy = 37759.4170322 Forces: 1 -7.59220756e+02 -1.45780648e+03 -2.89821303e+03 2 8.92481713e+02 3.13291843e+03 -2.49110342e+02 3 2.07088345e+03 -1.65060433e+03 2.48168429e+03 4 3.42681596e+03 -3.69642955e+03 -1.17215259e+04 5 -3.38339900e+03 -3.58354447e+02 -4.57982468e+03 6 1.82260259e+04 -4.28588813e+02 -1.77945464e+04 7 2.97094913e+03 -1.75971933e+02 4.98885355e+03 8 -2.13270203e+04 3.02751554e+02 1.60553662e+04 9 -5.48766183e+03 -7.06899605e+03 -1.74909662e+03 10 -2.79608633e+03 1.12910226e+04 1.92437589e+03 11 3.26119228e+03 -2.29310845e+03 -3.96759325e+03 12 9.25452436e+03 3.07318583e+03 8.99616625e+03 13 8.32642142e+03 -7.17321739e+03 -6.99390349e+02 14 -1.00077450e+04 -1.12118830e+03 -8.60941846e+03 15 -6.49448613e+02 3.70343617e+03 -6.90291145e+03 16 1.03695835e+04 -6.52384921e+02 -1.02312922e+04 17 -6.40700949e+01 -1.20506740e+02 -1.85597434e+02 18 4.47804151e+03 -1.59483400e+03 2.72041691e+03 19 -1.09235960e+03 6.11756827e+02 -1.98993050e+03 20 8.49832772e+02 -2.90743988e+03 2.79261858e+03 21 -4.50916676e+03 2.07025667e+04 -2.64894075e+04 22 -1.98502790e+04 -1.75721638e+04 6.70478557e+03 23 8.98729043e+03 2.36434581e+03 7.14830993e+03 24 -7.10237804e+02 1.07792935e+03 2.14593737e+01 25 1.13411906e+04 1.38205845e+04 3.03664836e+03 26 -1.03611979e+04 4.31487139e+03 1.03594983e+04 27 1.07038802e+04 -7.16373132e+03 2.11462168e+03 28 -8.49886173e+03 8.73958939e+03 3.58584307e+03 29 -3.27558559e+03 -5.20643412e+03 -4.54443365e+03 30 -7.24096025e+02 4.41405654e+03 6.74648853e+02 31 5.65093505e+02 1.15968449e+03 4.23821841e+03 32 -2.22777024e+03 -1.80669391e+04 2.47687766e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Rn (Configuration in file "config-F-Rn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 388.003833915 Forces: 1 -5.18141219e+00 -5.28916870e+00 -5.10160884e+00 2 -7.70364642e+00 -4.69109578e+00 -3.73436661e+01 3 -4.39990273e+01 -1.06823257e+02 3.35148109e+00 4 -3.26235801e+01 4.32888812e+01 -4.10635861e+01 5 -1.99952996e+01 -7.36003385e+01 -4.94859073e+01 6 2.03710504e+02 -1.29620411e+02 -1.17493018e+01 7 7.30978891e+01 -5.54087641e+01 -2.30322167e+01 8 1.75285836e+01 1.04688535e+02 3.28299487e+01 9 -2.76389486e+02 -5.10502665e+01 -1.57059713e+02 10 3.61455925e+00 2.07182525e+02 -1.17851789e+02 11 2.61240770e+02 -1.64873441e+02 2.34655732e+02 12 -3.49158438e+01 1.43061697e+02 -8.37077795e+01 13 -1.58008622e+02 1.66317961e+02 -3.42092518e+01 14 2.33930556e+01 2.07206602e+01 -1.09512993e+01 15 5.76957052e+01 4.14306421e+01 -1.56695790e+02 16 1.12220086e+01 4.31031379e+01 -8.49401134e+01 17 -2.07970834e+01 -3.75243473e+01 3.18448649e+01 18 -4.65734682e+01 -3.04948408e+01 -3.37884541e+01 19 -1.03988949e+01 -6.87758373e+00 1.94024188e+01 20 -1.40601618e+01 -3.14161741e-01 1.90078210e+01 21 -5.05625943e+01 -1.46942337e+01 1.00594992e+00 22 3.67992111e+01 -8.26795682e+01 1.01617388e+02 23 3.33114087e+01 -4.86840877e+00 3.16854490e+01 24 4.10511049e+01 -1.36779928e+01 5.76720266e+01 25 -2.61925334e+01 -1.25573144e+02 9.16418513e+01 26 -4.18888637e+01 2.31724635e+01 5.18757986e+01 27 5.74731132e+01 -5.44558317e+01 3.55643820e+01 28 -8.19042670e+01 8.17169125e+01 2.17686384e+01 29 -3.25669921e+01 8.06372476e+00 4.40875690e+01 30 6.61118267e+01 6.57755929e+01 5.71642430e+01 31 3.41644983e+01 -2.20456640e+01 4.15481742e+00 32 -1.66524621e+01 3.60397865e+01 7.65009714e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Rn (Configuration in file "config-T-Rn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 491.647285938 Forces: 1 -1.04247792e+01 2.61931395e+00 3.12167396e-01 2 -1.13013965e+00 -1.10256953e+00 -1.55539096e+01 3 -5.48017803e+01 -7.63724939e+01 2.52548405e+00 4 -2.72885444e+01 4.26217178e+01 -4.39006043e+01 5 -6.99250747e+01 1.15158104e+01 -3.22672710e+01 6 2.03396741e+02 -1.31970849e+02 -4.05580691e+00 7 7.18308746e+01 3.14938526e+01 -5.41458372e+01 8 1.76069507e+01 1.04707066e+02 3.27500869e+01 9 -2.73115288e+02 -4.84972486e+01 -1.53139537e+02 10 7.52539187e+00 1.92362036e+02 -1.15942633e+02 11 2.61183542e+02 -1.64819639e+02 2.34761412e+02 12 4.39864623e+01 1.35898887e+02 -1.24271519e+02 13 -1.62358426e+02 1.60174440e+02 -5.79521201e+00 14 6.82119000e+01 -5.96100013e+01 1.35866084e+01 15 2.57918897e+01 3.47822520e+01 -1.74069851e+02 16 8.25399798e+00 -5.15645181e+00 -9.46162462e+01 17 2.67054272e+01 -5.61188615e+01 2.82205759e+01 18 -4.66194386e+01 -3.05409464e+01 -3.37777865e+01 19 -6.39554655e+00 5.62330810e-01 9.46677130e+00 20 -1.92718290e+01 4.69887357e-01 6.57493909e+00 21 -4.68732270e+01 1.54751212e+01 8.57741460e+00 22 -5.81721512e+00 -6.45673282e+01 9.78425136e+01 23 4.11960703e+01 6.01648038e+00 1.64520898e+01 24 4.01749733e+01 -1.85518278e+01 3.98187855e+01 25 2.54045231e+01 -1.23165261e+02 1.07219383e+02 26 -4.86109776e+01 1.06743519e+01 5.11240273e+01 27 5.56958047e+01 -5.41643692e+01 2.80872052e+01 28 -7.63373663e+01 7.60100141e+01 1.80943391e+01 29 -3.25183884e+01 8.09992390e+00 4.41356675e+01 30 -7.11323118e+00 1.14188752e+01 1.25613775e+02 31 2.72455326e+01 -2.52003115e+01 -6.64405182e+00 32 -3.56088292e+01 1.49357975e+01 -6.98298098e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ru (Configuration in file "config-F-Ru.xyz") ----------------------------------------------------------------------------------------------------- Energy = 18505.6951979 Forces: 1 -1.72188827e+02 -1.25192132e+02 -2.05437064e+02 2 -1.23908058e+03 -8.43612710e+02 -1.42493563e+03 3 -6.16758372e+03 -5.03899947e+03 1.68243023e+03 4 -2.65712692e+03 -1.01154397e+04 -9.06593407e+03 5 2.76691171e+03 -4.54462242e+03 -5.81672889e+03 6 6.43746242e+02 5.56725624e+02 -1.32192342e+03 7 5.67869844e+02 -4.78005603e+03 -3.53732470e+03 8 2.04383296e+03 8.70112788e+03 2.95982570e+03 9 -3.82868039e+03 -2.41688523e+03 -2.95929203e+03 10 1.69990240e+03 3.85155458e+03 -1.23819159e+03 11 7.60162727e+03 5.54613737e+02 -4.27676515e+03 12 -2.48822742e+03 1.92160769e+03 4.68835713e+01 13 1.52225794e+03 3.68097056e+00 -4.20804529e+02 14 1.57108564e+03 7.28046405e+03 -7.03776817e+03 15 -1.63621513e+02 -7.30726941e+03 6.50276601e+03 16 -1.32029178e+03 7.03441425e+02 3.24105968e+02 17 -3.50490217e+02 -9.14314505e+02 -2.33729005e+02 18 9.75672463e+02 -4.90710313e+03 7.54095996e+02 19 -1.87828804e+03 -1.55381044e+03 1.29805111e+03 20 -2.56242934e+03 -1.12499640e+03 1.88642034e+03 21 1.15331087e+03 -2.84951712e+03 -2.71529558e+03 22 2.78526560e+03 6.43062958e+03 3.27093707e+03 23 2.40282605e+03 -5.24427133e+03 2.70808822e+03 24 -3.96077914e+02 4.03310051e+03 2.32504912e+03 25 -8.09830271e+03 1.15580430e+04 1.28270101e+04 26 2.92944300e+03 6.95370932e+02 -1.90650818e+03 27 1.73481832e+03 2.38323511e+03 1.81072439e+03 28 -2.14473413e+03 5.89841842e+02 3.07066561e+03 29 2.54209136e+03 2.12704067e+03 -1.64855673e+02 30 5.35395978e+03 1.44092896e+01 -6.92749457e+03 31 7.47113307e+02 -1.98475800e+03 1.59889036e+03 32 -5.57461125e+03 2.34596112e+03 6.18704447e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ru (Configuration in file "config-T-Ru.xyz") ----------------------------------------------------------------------------------------------------- Energy = 43152.1694904 Forces: 1 2.38998441e+03 2.45164752e+02 -3.82245364e+02 2 -7.86873047e+03 -4.43521881e+03 1.16274962e+04 3 -7.90767777e+03 -2.20052386e+03 2.22904942e+03 4 -5.21231410e+02 -9.78905262e+03 -9.06236220e+03 5 3.43506882e+03 1.36460186e+04 -2.13194407e+04 6 -2.04902717e+03 2.68187843e+03 -1.02892250e+03 7 1.39462347e+02 -4.17751266e+03 -3.57635254e+03 8 2.03956843e+03 8.71674286e+03 2.98354234e+03 9 -3.47985822e+03 -2.04567501e+03 -7.07294739e+02 10 1.83788610e+03 2.00054423e+03 -4.84347941e+02 11 7.63598685e+03 5.54215950e+02 -4.27860591e+03 12 1.52419303e+04 5.11928348e+03 1.64361161e+04 13 2.53212274e+03 5.60434215e+02 2.16683259e+03 14 -1.54759721e+04 5.26697389e+03 -2.20908678e+04 15 -3.57975397e+03 -9.57275005e+03 6.62401624e+03 16 -3.94992319e+02 -1.98618500e+04 1.68586017e+04 17 1.33389653e+04 -7.75911060e+03 -3.92236422e+03 18 9.75886187e+02 -4.91195507e+03 7.34681829e+02 19 -1.99796155e+03 -9.48905781e+02 -3.02671381e+02 20 -2.46781900e+02 -1.59703698e+03 2.30096968e+03 21 8.80017199e+02 -1.87782037e+03 -3.32627627e+03 22 -1.36980116e+04 1.90979039e+04 -1.19304778e+02 23 2.88034353e+04 2.82708722e+04 3.22572662e+03 24 7.48478398e+03 2.20289537e+03 -4.06435474e+03 25 -7.52971849e+03 1.17536699e+04 1.29768285e+04 26 3.28609837e+03 -2.08113245e+02 -1.88108673e+03 27 1.95189596e+02 8.44599038e+03 -8.11781038e+03 28 -1.48095126e+03 -6.65336675e+03 6.80538215e+03 29 2.54635693e+03 2.13136427e+03 -1.60802964e+02 30 5.12130875e+03 -1.49505655e+03 -7.80107951e+03 31 6.84333657e+02 -1.63636548e+03 6.67304148e+02 32 -3.23377171e+04 -3.15236387e+04 6.98964317e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = S (Configuration in file "config-F-S.xyz") ----------------------------------------------------------------------------------------------------- Energy = -304.31927371 Forces: 1 -1.28011331e-01 -9.12858158e+01 -7.69607866e+01 2 1.21057591e+01 -1.40278650e+01 -4.90375156e+00 3 2.29059062e+02 -7.35426008e+01 -1.91532401e+02 4 -3.26094778e+00 1.27591687e+02 7.37492943e+01 5 -3.07727584e+00 1.54925245e+01 1.63138552e+01 6 3.19999018e+01 -4.38340604e+01 1.38521072e+01 7 1.66380030e+01 8.27694846e+00 -1.99758949e+01 8 1.87423816e+01 1.30581509e+02 -2.17404243e+02 9 -3.60185856e+00 -1.25764293e+02 -1.46716634e+02 10 2.24883246e+01 3.51751107e+00 1.10791017e+01 11 -7.61052500e+01 7.09870654e+01 -1.22447389e+02 12 9.38679870e+00 9.29195429e+01 1.62997237e+02 13 -7.65732007e+01 -7.25812074e+01 -6.21974436e+01 14 7.45083076e+01 4.96749984e+01 -3.06559172e+01 15 -2.21799918e+00 -5.84844050e+01 -4.06209844e+01 16 -2.27636369e+01 5.42373008e+01 8.07529553e+01 17 -2.60569726e+02 -4.13409609e+00 1.71957778e+02 18 2.80398006e+01 2.77467530e+01 6.38916649e+01 19 6.37831946e+01 -8.47786130e+01 2.02969551e+01 20 -5.90160322e+01 2.79315319e+01 6.55236541e+01 21 -2.02759799e+01 -2.26699000e+02 1.49437595e+02 22 1.06786790e+02 -1.24217508e+02 -1.67298356e+02 23 3.22830623e+01 -2.43880127e+01 -7.73395129e+00 24 -9.58252900e+01 5.53375353e+01 1.27344877e+02 25 -2.22218493e-01 6.99483110e+01 -7.66036162e+01 26 -3.40570975e+01 2.65599100e+01 4.99051005e+01 27 -8.98919805e+01 -3.00549567e+01 5.72431439e+01 28 8.78534916e+00 -1.18139195e+01 -1.01756973e+01 29 6.29084547e+01 5.88251259e+01 -1.23384308e+01 30 -2.07349544e+01 3.62688680e+01 4.09972812e+01 31 2.00536973e+01 1.07325586e+02 9.62603711e+01 32 3.07525725e+01 2.23836452e+01 -1.40374743e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = S (Configuration in file "config-T-S.xyz") ----------------------------------------------------------------------------------------------------- Energy = -586.412667049 Forces: 1 -3.73849945e+01 -1.07229888e+02 -5.20546643e+01 2 9.46593325e+00 -5.71450448e+01 7.89545606e+01 3 2.09909707e+02 -3.38638776e+01 -2.31361761e+02 4 -1.49401990e+01 1.25195582e+02 7.30357256e+01 5 6.47064566e+01 1.32699776e+02 6.84249489e+01 6 4.32881714e+01 -4.58602979e+01 -6.69748304e+00 7 -1.37421246e+02 3.31140505e+02 -4.44726400e+02 8 2.15175179e+01 1.26123700e+02 -2.19828678e+02 9 -1.22451571e+01 -1.31394950e+02 -1.25520518e+02 10 5.62575178e+01 -2.98105290e+01 1.79661853e+02 11 -7.94456133e+01 7.34715066e+01 -1.25064307e+02 12 1.60637427e+02 2.45264318e+02 1.18906718e+02 13 -4.56578824e+01 -1.38080405e+02 1.12685702e+00 14 2.25526885e+02 6.63231440e+01 8.74836721e+01 15 -1.82416875e+02 -1.83222754e+02 -3.39998053e+01 16 -2.14019123e+01 7.01489533e+01 7.60939422e+01 17 -1.14724645e+02 2.01863976e+01 2.71047784e+02 18 2.39043528e+01 2.42371186e+01 6.74827768e+01 19 7.67936085e+01 -1.08098519e+02 -2.56512144e+01 20 2.12660486e+02 -2.22012165e+02 1.40348928e+02 21 -1.50994437e+01 -2.40066237e+02 1.52892688e+02 22 1.23552042e+02 -1.28541291e+02 -1.64681930e+02 23 4.21619274e+01 -3.32846432e+01 2.27039307e-01 24 -9.13927406e+01 6.61930210e+01 1.33003230e+02 25 6.79509728e+01 6.33248918e+01 -8.78754458e+01 26 -2.17974360e+01 -1.58807265e+01 8.54002089e+01 27 -1.00184062e+02 3.34660027e+01 -2.53957699e+01 28 -1.45903364e+02 -5.38683239e+00 -1.79400094e+02 29 6.51338320e+01 6.07804685e+01 -7.11561914e+00 30 1.46233831e+00 -3.25855585e+02 3.68009582e+02 31 -3.09825562e+02 3.46555944e+02 8.13378541e+01 32 -7.50880418e+01 2.06224187e+01 -2.54064677e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Sb (Configuration in file "config-F-Sb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 58391.6721624 Forces: 1 -1.38016604e+02 -9.61425174e+01 -9.71935994e+01 2 2.73783253e+03 -4.09447282e+03 -3.49859759e+03 3 4.42819338e+04 8.17351540e+03 -4.26570369e+04 4 -1.66662291e+04 -1.80384621e+04 1.78663849e+03 5 -1.59774584e+03 -6.26612508e+01 -1.69920841e+03 6 5.83937632e+02 -2.22611109e+02 -3.47693421e+02 7 2.09102235e+03 -8.95052013e+02 1.18623097e+03 8 -1.08447306e+04 1.49136910e+02 -1.99700718e+04 9 -5.88196416e+03 2.44752929e+03 -3.35858604e+03 10 -3.72500388e+03 2.49238086e+03 -2.76322557e+03 11 1.87519874e+04 1.76761085e+04 1.11839011e+03 12 -2.94757334e+02 9.26918738e+02 6.22698081e+02 13 2.06131080e+03 -1.49143890e+03 -6.98295349e+02 14 1.07920450e+02 8.65468701e+01 -2.74720743e+01 15 2.43972943e+03 1.37738403e+03 -1.30742647e+03 16 9.15402258e+04 -1.13366254e+04 -1.15753778e+05 17 -4.42171006e+04 -9.47797020e+03 4.29338822e+04 18 1.13614088e+03 4.12063049e+03 -6.69836396e+03 19 -1.92551588e+03 -7.99526864e+03 5.54776554e+03 20 -4.66937060e+03 -1.67376134e+02 3.88715695e+03 21 -9.84988627e+03 -1.27817286e+04 -6.24241697e+03 22 2.23015053e+04 1.46512717e+04 -2.32402977e+04 23 5.61353486e+04 -6.94434717e+04 2.33625620e+04 24 -4.89376897e+04 5.28883919e+04 2.09820997e+04 25 -3.66299928e+03 2.10006954e+03 2.92150297e+02 26 -8.97607644e+04 1.17327469e+04 1.18748137e+05 27 3.53874581e+03 -1.10822002e+03 1.91937055e+03 28 -1.71935367e+03 2.56246795e+03 4.28612616e+02 29 -5.65190416e+03 1.40684943e+04 3.22616556e+03 30 1.68411536e+03 4.33245540e+02 -1.60899485e+03 31 2.65618760e+03 -4.62785044e+02 2.18339989e+03 32 -2.50491165e+03 1.78744750e+03 1.74339950e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Sb (Configuration in file "config-T-Sb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 73091.2864712 Forces: 1 -1.50727115e+03 -6.67901433e+02 7.66521331e+03 2 5.69688596e+03 -2.73095822e+03 5.20641066e+02 3 4.37873240e+04 1.08606195e+04 -4.35898214e+04 4 -1.64573903e+04 -1.82002636e+04 1.76483773e+03 5 4.54451844e+03 6.48789354e+03 5.33121843e+03 6 5.08626492e+03 6.44372042e+02 7.33752002e+03 7 -6.73915024e+03 1.73165533e+04 1.77557568e+04 8 -1.08336282e+04 1.39648581e+02 -1.99767922e+04 9 -5.91367799e+03 2.36817738e+03 -2.97473627e+03 10 -7.06878534e+03 -4.43890063e+03 -1.18144268e+03 11 1.87450844e+04 1.76834344e+04 1.10911952e+03 12 4.02977125e+02 -1.75623441e+03 1.28464268e+02 13 -4.17999133e+03 -1.77832621e+03 6.45293740e+03 14 6.72201620e+03 -1.80112797e+04 -1.74946329e+04 15 1.71073774e+03 1.47423839e+03 -1.44793134e+03 16 9.08479060e+04 -1.29961557e+04 -1.15731618e+05 17 -4.39314557e+04 -7.32234417e+03 4.47937830e+04 18 1.13230624e+03 4.10911874e+03 -6.70501945e+03 19 -5.52313983e+03 -6.14405553e+03 -1.57876086e+03 20 -5.34118089e+03 3.19267350e+03 -5.24121160e+03 21 -1.09741528e+04 -3.02167721e+03 -6.96540129e+03 22 2.22673706e+04 1.46677567e+04 -2.32284717e+04 23 5.65936680e+04 -6.80270330e+04 2.29923762e+04 24 -5.35131950e+04 5.20356578e+04 1.42591929e+04 25 -3.28444315e+03 2.03674384e+03 5.61164502e+02 26 -9.19842072e+04 5.67993671e+03 1.18642567e+05 27 3.40510178e+03 -9.48150953e+02 6.41780247e+02 28 -1.00970612e+03 -6.80408849e+02 -2.68546400e+03 29 -5.64375983e+03 1.40710162e+04 3.23286135e+03 30 6.10168150e+03 -4.42365327e+03 -1.89386934e+03 31 8.82416579e+03 1.16317208e+02 -5.06928865e+03 32 -1.96287371e+03 -1.73681491e+03 2.57502862e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Sc (Configuration in file "config-F-Sc.xyz") ----------------------------------------------------------------------------------------------------- Energy = 135491.927735 Forces: 1 -1.32283568e+04 -1.59871186e+04 -3.63752913e+03 2 1.05037871e+04 1.93008919e+04 -2.83582233e+03 3 1.79622888e+02 -1.72145834e+04 -1.04608358e+04 4 -1.38974211e+04 -6.11563265e+03 -8.96287704e+02 5 5.97753153e+03 -6.04828246e+03 -2.05673041e+03 6 1.60132220e+03 -1.69906844e+03 -2.19828374e+03 7 6.87193816e+04 -9.09413567e+04 -3.25462776e+04 8 -7.54784216e+04 6.51852572e+04 -2.31098885e+04 9 -1.12534210e+04 -2.09189770e+04 -2.11282908e+04 10 3.26248891e+04 6.83527283e+03 -2.41207920e+04 11 2.43443897e+04 5.71515937e+04 -6.22766061e+04 12 -2.79371802e+04 2.24956266e+04 3.84401334e+04 13 -3.14829428e+04 -1.51695830e+04 -1.96181872e+04 14 1.27305781e+04 2.53801760e+04 -2.57983455e+04 15 2.93407637e+04 -2.31275229e+04 3.18792631e+04 16 -1.62689675e+04 1.40246101e+04 -6.86096112e+03 17 -1.02366610e+04 -3.53932275e+04 -2.49203796e+04 18 5.14976802e+04 -9.10812663e+04 3.52714871e+04 19 5.22233923e+03 -2.36592524e+03 5.83149324e+03 20 -1.41983504e+04 9.95895661e+03 4.75126403e+04 21 -9.57316652e+03 -8.61655177e+03 7.04756516e+03 22 2.67207654e+04 2.91635301e+04 3.14407261e+04 23 4.35077889e+03 -8.68172648e+03 9.31756107e+03 24 -3.28068750e+04 -3.42480043e+04 9.14598461e+03 25 -6.56866904e+04 7.06421734e+04 5.47714470e+03 26 -2.74038974e+04 8.00531918e+03 -4.28124113e+04 27 6.53393129e+03 -9.47083741e+03 2.62636106e+04 28 -3.28275859e+03 4.16160841e+03 2.29880975e+03 29 5.59388977e+02 7.13719495e+03 -6.18075299e+03 30 1.52698966e+04 5.12617055e+03 1.50312033e+04 31 2.93084818e+04 2.78955304e+04 1.16414395e+04 32 2.72495819e+04 1.46157523e+04 3.48593201e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Sc (Configuration in file "config-T-Sc.xyz") ----------------------------------------------------------------------------------------------------- Energy = 220224.605831 Forces: 1 -1.09996372e+05 -9.35422376e+03 9.58515415e+04 2 1.13451705e+04 2.58524442e+04 4.98321005e+03 3 1.00589083e+04 1.41043877e+03 -6.11390866e+03 4 4.46264767e+03 -9.73975498e+03 8.80337193e+03 5 1.76038943e+04 9.38337370e+03 2.60250759e+03 6 -1.38530038e+04 -2.02922602e+04 1.97793516e+04 7 6.61688463e+04 -8.27297621e+04 -3.60790918e+04 8 -7.56807844e+04 6.52056048e+04 -2.30798057e+04 9 7.29085922e+03 -3.05518120e+04 -1.84097339e+04 10 2.62813209e+04 -1.00299232e+04 -1.88217720e+04 11 2.43976229e+04 5.71416218e+04 -6.22732470e+04 12 -3.43395214e+04 3.53618333e+03 3.93395073e+04 13 -3.61499532e+04 -1.41764171e+04 -1.20039493e+04 14 -2.91138253e+03 4.35867704e+04 -1.41568355e+04 15 1.86722322e+04 -1.68495819e+04 3.49821611e+04 16 -1.76525574e+04 3.21523269e+03 -1.02672044e+04 17 5.04139748e+04 -2.82457556e+04 -5.93783065e+04 18 5.15312906e+04 -9.10763411e+04 3.52683773e+04 19 9.31701256e+04 2.80984949e+03 -1.06367688e+05 20 1.33573834e+04 1.37349417e+04 3.89927133e+04 21 -1.53804778e+03 2.86088881e+04 -1.67594169e+04 22 2.54742678e+03 3.60048445e+04 2.05889159e+04 23 -4.89285461e+04 -1.49003284e+04 4.67950088e+04 24 -3.43391178e+04 -3.41081495e+04 6.74154433e+03 25 -6.43735174e+04 7.09206106e+04 5.58639443e+03 26 -3.21047492e+04 -2.58051778e+03 -4.12630761e+04 27 7.18097400e+03 -1.00820393e+04 2.40606815e+04 28 5.34754989e+03 -5.12253997e+03 -9.20875381e+01 29 5.52224256e+02 7.11935393e+03 -6.17998754e+03 30 1.17544792e+04 -6.89148606e+03 1.03546337e+04 31 2.13115384e+04 3.60755502e+04 -2.05616968e+04 32 2.84190837e+04 -1.78748154e+04 5.70778870e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Se (Configuration in file "config-F-Se.xyz") ----------------------------------------------------------------------------------------------------- Energy = 8312.66548009 Forces: 1 -1.31586305e+02 -3.06500608e+01 -1.55121436e+02 2 6.10061924e+01 -2.44500543e+03 -4.92291317e+02 3 3.52620096e+03 -4.03195370e+03 -2.12421704e+03 4 -7.42157777e+03 9.80055367e+03 -9.96805120e+03 5 -2.55979859e+03 -1.37661914e+03 -1.43577279e+03 6 1.68531693e+03 1.44678610e+03 -6.48836561e+02 7 1.28541490e+03 -6.57766155e+02 1.70612147e+03 8 1.03718134e+03 -4.68888273e+03 5.12834483e+03 9 -1.63565961e+03 1.10947676e+03 -7.67673215e+01 10 9.99995764e+01 2.27074900e+02 -8.09245416e+01 11 -1.48798739e+03 -8.37659438e+02 5.53765410e+02 12 -3.72655470e+01 1.09245165e+01 3.79083081e+01 13 4.74801349e+02 6.07146299e+03 -4.92244504e+03 14 7.99318291e+00 1.99099774e+01 -2.80514769e+01 15 1.00639875e+03 -1.65081837e+03 -2.19563699e+03 16 4.21382278e+02 1.58802425e+03 -5.38644653e+02 17 -4.08562719e+03 -9.74457789e+03 8.15292085e+03 18 7.58364694e+03 4.05125442e+03 3.41458326e+03 19 2.39181190e+02 -3.74344059e+02 2.25896195e+02 20 -4.99611077e+02 2.62531738e+02 3.93341589e+02 21 -3.27840263e+02 -3.63409519e+03 -3.72206184e+03 22 1.38623344e+03 -1.08618076e+03 -4.68858276e+02 23 2.14947389e+03 -1.39131743e+03 3.19580528e+02 24 -1.21623519e+03 4.15131699e+03 3.93249481e+03 25 -5.84067398e+02 -1.62031008e+03 -1.15180434e+03 26 -4.79761784e+02 1.62979669e+02 2.00113980e+02 27 -2.57400840e+01 3.14085456e+02 1.96269220e+02 28 4.60811265e+02 1.76764870e+03 1.08238784e+03 29 -2.92994271e+03 3.60341291e+02 -1.47289786e+03 30 5.23255581e+02 1.66934839e+03 1.43845449e+03 31 3.89975156e+03 -3.43046341e+03 1.92638126e+03 32 -2.42534841e+03 3.98692402e+03 7.73818627e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Se (Configuration in file "config-T-Se.xyz") ----------------------------------------------------------------------------------------------------- Energy = 8361.81107598 Forces: 1 -5.08854815e+02 -1.29866117e+02 5.06778998e+02 2 6.21742436e+01 -2.50765747e+03 -2.55227103e+02 3 3.57973116e+03 -3.95840291e+03 -2.12735234e+03 4 -7.41232759e+03 9.79422879e+03 -9.97959515e+03 5 -2.56232575e+03 -1.41891958e+03 -1.33009292e+03 6 1.61379009e+03 1.62411702e+03 -3.97667699e+02 7 1.28864166e+03 -6.60623140e+02 1.70587152e+03 8 1.04208067e+03 -4.69252385e+03 5.12181771e+03 9 -1.67500744e+03 1.21418055e+03 1.01049760e+02 10 1.39500716e+02 1.96354471e+02 1.29740207e+01 11 -1.49137342e+03 -8.32528973e+02 5.50389365e+02 12 -6.50166154e+00 -3.90941053e+01 -2.34140994e+01 13 4.69985800e+02 6.06891218e+03 -4.91780519e+03 14 7.51713196e+02 3.36404636e+02 1.13684969e+03 15 9.78457588e+02 -1.67185413e+03 -2.19594599e+03 16 4.20524053e+02 1.59778169e+03 -5.42460417e+02 17 -4.07379450e+03 -9.73285668e+03 8.13229930e+03 18 7.57800536e+03 4.04334357e+03 3.42022231e+03 19 9.86225558e+02 -1.70228742e+01 -2.16830295e+02 20 -4.20251527e+02 3.61417279e+02 1.05945983e+02 21 -1.88881997e+02 -3.35397433e+03 -3.73297278e+03 22 1.35507545e+03 -1.09848028e+03 -4.63502309e+02 23 2.03969715e+03 -1.58059974e+03 8.51909204e+01 24 -1.21405169e+03 4.18399357e+03 3.80032343e+03 25 -2.71903114e+02 -1.82690252e+03 -1.05623326e+03 26 -6.07373826e+02 -1.31391959e+02 1.89083469e+02 27 2.12100853e+01 4.13143942e+02 -3.79908367e+01 28 9.52293000e+01 1.32921066e+03 9.61608266e+02 29 -2.92288090e+03 3.63596177e+02 -1.46558905e+03 30 2.12624668e+02 1.89853305e+03 1.37588304e+03 31 3.69415642e+03 -3.86453980e+03 1.34852122e+03 32 -2.97329494e+03 4.09202087e+03 1.87870431e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Sg (Configuration in file "config-F-Sg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 92593.8999118 Forces: 1 -7.70718699e+02 -5.88589113e+01 -5.05996820e+02 2 -3.68473509e+03 -2.09449005e+03 -3.05873977e+03 3 -1.07223319e+05 6.28834344e+03 8.31337464e+04 4 -6.59383819e+03 -3.65507633e+04 -4.57381167e+04 5 1.06242387e+05 -1.18047885e+04 -8.50168309e+04 6 2.22530294e+03 2.57524274e+02 -1.38198489e+03 7 5.18380467e+03 -1.06436915e+03 -4.17550047e+03 8 1.34265984e+03 2.09136817e+02 4.81920750e+03 9 -1.13810056e+04 -2.32947961e+04 -8.69859145e+03 10 2.76972040e+04 9.59927682e+03 -2.08782954e+04 11 -1.28915959e+04 -1.56045897e+04 -1.55486912e+04 12 -1.74850360e+04 1.49951440e+04 2.82878070e+04 13 8.52885986e+03 -3.29223521e+03 -1.91639651e+04 14 6.18432078e+03 1.89038384e+03 -8.95011327e+03 15 4.43520939e+04 -3.74857399e+04 6.74983695e+03 16 -4.23710242e+04 3.71531659e+04 -5.28175451e+03 17 -2.07612889e+03 -9.37453597e+03 -1.14785071e+04 18 -2.75244785e+04 -1.49038257e+04 -1.77905123e+04 19 1.12984164e+03 -2.62401277e+03 2.27552479e+03 20 -1.59021061e+03 8.97942384e+03 1.25343252e+04 21 -7.15676485e+03 -2.73061185e+03 -5.10151369e+01 22 3.52727575e+03 -9.42586516e+02 -9.35466562e+02 23 4.34730820e+03 -3.45146970e+02 4.58253330e+03 24 2.47464694e+04 -1.70187247e+04 4.24181232e+04 25 4.43567267e+03 3.71286068e+04 4.50086604e+04 26 -6.00187895e+03 2.03542416e+04 1.89494951e+04 27 -7.44412796e+03 5.75911711e+03 4.09747926e+03 28 -1.65096787e+02 1.53224031e+02 7.81090435e+01 29 1.12351926e+04 2.38097814e+04 -2.10386148e+04 30 5.82954870e+04 4.15238468e+04 -7.31968957e+04 31 1.53684454e+04 -4.54210561e+04 3.92999054e+04 32 -7.04823666e+04 1.65099148e+04 5.06548384e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Sg (Configuration in file "config-T-Sg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 135327.1368 Forces: 1 1.21518290e+03 1.08014428e+04 -2.71798324e+03 2 -3.04980590e+03 -1.02083808e+04 1.19221576e+04 3 -1.03737639e+05 1.27276971e+04 8.74553039e+04 4 4.71948545e+03 -3.58579190e+04 -4.82633028e+04 5 1.04878475e+05 -5.24571424e+03 -8.64179053e+04 6 -6.72934299e+03 5.01527145e+03 -3.39846491e+03 7 9.89361234e+03 1.56477634e+04 -7.62726394e+03 8 1.35758628e+03 1.86991718e+02 4.79322705e+03 9 -8.62329562e+03 -2.64595166e+04 -7.24760324e+03 10 3.59128506e+04 -9.49538344e+02 -1.31534883e+04 11 -1.29022343e+04 -1.56080701e+04 -1.55594924e+04 12 -1.17867694e+04 2.97349988e+03 3.89664599e+04 13 9.84498129e+03 -3.19727806e+03 -1.69616416e+04 14 -2.29711657e+03 5.99972989e+02 -5.83886608e+03 15 3.75694860e+04 -3.80175704e+04 6.84698036e+03 16 -4.54345572e+04 2.30688054e+04 -4.96132397e+03 17 3.90627704e+03 -9.72658401e+03 -1.36934139e+04 18 -2.75351129e+04 -1.49312747e+04 -1.78121900e+04 19 8.00885747e-01 -5.26134393e+02 -2.15432997e+03 20 -1.19858990e+03 1.42834341e+04 4.82947818e+03 21 -1.97445732e+04 8.85134560e+04 -5.82939992e+04 22 -1.16184340e+04 -4.19688533e+03 5.28639448e+03 23 -1.43626704e+03 2.34898128e+03 6.82089453e+03 24 2.69650075e+04 -1.69723375e+04 3.97647828e+04 25 1.34656626e+04 4.02017009e+04 4.69733048e+04 26 -6.74060297e+03 1.92291435e+04 1.90557252e+04 27 -7.87382155e+03 1.60270471e+04 -7.63425076e+03 28 -4.42383754e+03 -2.46026036e+03 -1.76597238e+04 29 1.12515652e+04 2.38233661e+04 -2.10243964e+04 30 7.38280837e+04 1.32173919e+04 -6.76791023e+04 31 1.43569056e+04 -4.71581312e+04 3.73091134e+04 32 -7.40339630e+04 -5.71503706e+04 1.08074920e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = Si (Configuration in file "config-F-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 823.008883475 Forces: 1 -1.67915709e+02 -2.02610413e+01 -1.53923073e+02 2 -5.07290232e+02 6.21398304e+02 -9.31732932e+02 3 -1.06043512e+03 -9.50969212e+02 5.44685774e+02 4 1.91561250e+00 -1.55742951e+01 1.37611943e+01 5 4.40422997e+02 -1.98927047e+02 -3.79896262e+02 6 -4.41166913e+00 -8.27544191e+00 1.10840702e+01 7 1.29838017e+01 -1.72287628e+02 -1.48736193e+02 8 1.31202331e+03 4.39742841e+02 8.67460926e+02 9 -7.38862160e+01 -8.58856982e+01 -4.25164536e+01 10 9.96281731e+02 3.83001443e+00 -1.10445241e+03 11 -3.91484509e+02 -3.14973958e+02 -4.94343007e+01 12 -9.58956953e+02 1.86041676e+02 1.06944842e+03 13 -7.11429913e+01 -3.25375183e+01 -1.11763196e+02 14 2.45450062e+01 3.54186810e+01 6.55152788e+00 15 2.55473951e+02 -1.78888151e+02 -9.81419580e-01 16 3.65695350e+02 1.35377544e+03 -7.75964450e+02 17 -1.58395511e+02 -8.24186125e+01 -1.07880646e+02 18 2.18587054e+02 2.49154661e+02 -4.08872270e+02 19 3.76726873e+01 -2.30907378e+02 2.33195846e+02 20 -2.35983217e+02 4.13806410e+01 1.79496980e+02 21 -3.75298856e+02 -3.27994028e+01 -3.33382875e+02 22 2.09437342e+01 1.42933278e+02 1.29561634e+02 23 3.49808961e+02 -7.31982101e+00 3.21639354e+02 24 1.10485465e+02 7.89097781e+01 1.21441336e+02 25 -1.18825551e+00 -4.54704711e+01 -5.25119814e+01 26 -5.21000198e+02 2.14531484e+02 -4.72620010e+02 27 6.38573583e+01 -4.00250500e+02 1.64009390e+02 28 -2.67179888e+02 1.96320720e+02 2.26407921e+01 29 1.63558141e+01 -1.05015940e+03 9.21912488e+02 30 1.09607360e+01 1.86855049e+00 1.19196810e+01 31 -3.84250288e+00 -8.28468584e+00 -5.88137042e+00 32 5.60398264e+02 2.70884187e+02 4.61740420e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Si (Configuration in file "config-T-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 686.720031828 Forces: 1 -1.96113189e+02 1.97964730e+01 -1.65980712e+02 2 -5.12688245e+02 6.19609629e+02 -9.42790092e+02 3 -1.04444857e+03 -8.98444472e+02 5.64183771e+02 4 2.88723586e+02 1.86506586e+01 1.41637117e+02 5 4.30215509e+02 -1.98104376e+02 -3.88364958e+02 6 -2.19984656e+02 -4.28477308e+01 -2.27696124e+02 7 -5.46572379e+01 5.13897903e+01 -3.86132784e+02 8 1.31429553e+03 4.35222393e+02 8.63854750e+02 9 -3.23266964e+02 -1.75758445e+02 3.46263278e+02 10 1.01437021e+03 -1.02883221e+02 -1.12023993e+03 11 -3.92563208e+02 -3.10374050e+02 -5.47243101e+01 12 -9.50685550e+02 1.37244835e+02 1.04491214e+03 13 -3.48184073e+02 -1.28643232e+01 2.86038713e+02 14 4.29031689e+01 -3.76529652e+01 1.02396074e+02 15 2.19947442e+02 -1.57396728e+02 -1.51911634e+01 16 3.58770063e+02 1.35247621e+03 -7.81049884e+02 17 -8.09872513e+01 -8.51498009e+01 -4.40950856e+01 18 2.13678419e+02 2.44512683e+02 -4.04678689e+02 19 2.11817553e+01 -1.74453450e+02 2.54607105e+02 20 -2.27056082e+02 2.27389846e+01 1.69743733e+02 21 -4.11833167e+02 1.05973229e+02 -3.77847072e+02 22 -1.05102869e+02 1.41369453e+02 2.35235471e+02 23 3.32721792e+02 1.78389967e+02 3.59874057e+02 24 1.14797188e+02 7.68789298e+01 1.32732038e+02 25 3.50849062e+01 -5.39595865e+01 -3.75738726e+01 26 -5.19830324e+02 1.82510614e+02 -5.00812941e+02 27 3.34127445e+02 -3.56922083e+02 -1.06696907e+02 28 -1.45338974e+02 2.83105656e+02 5.57168975e+00 29 2.05185252e+01 -1.04372338e+03 9.25264244e+02 30 1.36232498e+01 -3.39302555e+02 7.12075011e+00 31 2.24598057e+02 -4.83188077e+01 -4.19455487e+02 32 5.53183522e+02 1.68286466e+02 5.33895079e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Sm (Configuration in file "config-F-Sm.xyz") ----------------------------------------------------------------------------------------------------- Energy = 408045.446923 Forces: 1 -3.37881513e+03 -5.23087511e+03 -5.32438949e+03 2 -3.47135506e+05 -2.53472304e+05 -1.38469513e+05 3 -5.39381450e+04 -4.41589266e+04 -1.64950102e+04 4 -7.33406786e+04 -2.52174394e+05 1.92794310e+05 5 3.01850169e+04 -8.69582401e+04 -8.14492076e+04 6 6.31257526e+03 -8.11738194e+02 -5.84201451e+03 7 6.31553048e+03 -4.77987008e+03 2.97019998e+03 8 1.16191432e+05 5.19172005e+04 1.97887863e+05 9 -9.17631374e+04 2.06932755e+05 -2.80369094e+05 10 2.66215170e+04 1.33944183e+04 -4.06787955e+04 11 1.12734205e+05 5.38400256e+04 8.07963400e+04 12 -4.46534049e+04 2.18988919e+04 3.79316452e+04 13 2.57882151e+05 2.86919951e+05 -4.05790522e+04 14 5.41291196e+04 3.03108789e+04 -9.64165242e+04 15 8.69628104e+03 -7.16241768e+04 -3.55481835e+04 16 -5.64119582e+04 2.96069951e+04 4.84801582e+04 17 -7.47474373e+04 -3.95595322e+04 -7.36723073e+04 18 8.33252242e+04 4.37502208e+04 -1.07052803e+05 19 5.99082577e+04 -7.63455871e+04 1.27386589e+05 20 -9.73731866e+04 -9.33829960e+04 1.53667615e+05 21 2.81706672e+04 -1.12298093e+04 2.92929871e+04 22 3.43594078e+03 -1.44932126e+04 1.56131343e+04 23 3.74378105e+03 -4.45706964e+03 1.65322799e+03 24 7.06376985e+03 -9.11044058e+03 5.40126989e+03 25 -1.05787793e+04 1.15932668e+05 -1.17141635e+05 26 -1.58446308e+05 2.19317855e+05 2.04632161e+04 27 -1.47152804e+04 1.36784335e+03 2.94856091e+04 28 -4.29667760e+03 2.41000078e+04 2.03266252e+04 29 1.65820788e+05 -2.05897955e+05 -2.86276241e+04 30 1.82996490e+04 5.91203947e+04 4.11515602e+04 31 3.78607123e+04 -3.11044094e+04 2.27764854e+04 32 4.08269702e+03 4.63814304e+04 3.95873180e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Sm (Configuration in file "config-T-Sm.xyz") ----------------------------------------------------------------------------------------------------- Energy = 525215.141898 Forces: 1 4.49112311e+04 -1.54860010e+03 -4.56219328e+04 2 -3.65766716e+05 -2.79420915e+05 -7.20243382e+04 3 -5.29378891e+04 -3.30524157e+04 -1.14495371e+04 4 -5.71892498e+04 -2.51602289e+05 1.96748767e+05 5 2.84314418e+04 -1.11119231e+05 -4.77038683e+04 6 -3.87015559e+04 -2.25809786e+04 8.68345763e+03 7 -5.38355731e+04 2.29462749e+03 5.83772784e+04 8 1.16146642e+05 5.19627878e+04 1.98322605e+05 9 -5.63924949e+04 2.31217774e+05 -2.66267622e+05 10 3.64131628e+04 -3.65921345e+03 -3.87729094e+04 11 1.12821576e+05 5.38319271e+04 8.09472144e+04 12 -3.97045877e+04 1.71896820e+04 3.75884681e+04 13 2.69122672e+05 3.08448598e+05 2.21675576e+04 14 5.21056817e+04 2.91774585e+04 -8.96898603e+04 15 -3.05341126e+03 -6.85555290e+04 -3.37529822e+04 16 -5.45704114e+04 2.04442903e+04 4.53267279e+04 17 -5.91045634e+04 -3.97301776e+04 -7.92350509e+04 18 8.35074742e+04 4.37580072e+04 -1.07146999e+05 19 6.66905857e+04 -7.01313591e+04 1.18128053e+05 20 -6.35836362e+04 -9.02169888e+04 1.47623328e+05 21 2.99321562e+04 -1.90624738e+01 3.24431235e+04 22 -2.63800217e+04 -1.60349459e+04 -6.42549420e+02 23 -1.76559012e+04 -7.76188461e+03 -6.88146180e+03 24 2.97081358e+04 -1.56433681e+04 -8.67343603e+04 25 7.70940085e+04 6.32780686e+04 -9.45148782e+04 26 -1.60996476e+05 2.12628083e+05 2.10875944e+04 27 -3.79078058e+04 3.20068170e+04 -3.38556649e+04 28 5.47080104e+03 1.28516422e+04 2.20967212e+04 29 1.65813727e+05 -2.05925890e+05 -2.86520009e+04 30 -6.56915647e+04 1.14256380e+05 1.60514876e+04 31 2.95529198e+04 -2.66928879e+04 8.00425681e+03 32 5.74964111e+03 5.03495927e+04 2.93493763e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Sn (Configuration in file "config-F-Sn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 15242.5812774 Forces: 1 -2.56061993e+04 -2.65803314e+04 -4.86412390e+03 2 2.64628142e+04 2.66003936e+04 4.19852212e+02 3 -3.23967746e+03 -1.89708102e+03 -2.52532286e+03 4 -7.06747828e+03 7.67642449e+02 -2.61858040e+03 5 -2.37564953e+03 -1.74902505e+03 -2.36800201e+03 6 1.63322433e+03 8.32236678e+02 -1.78621955e+03 7 4.82423915e+03 -3.03179166e+03 1.81068017e+03 8 -2.77730141e+03 3.79571120e+03 1.00772151e+03 9 -1.54737385e+03 -1.20414932e+03 -1.01317634e+03 10 1.79999323e+03 2.27344269e+03 -2.76240095e+03 11 4.63943052e+03 -6.31560005e+03 1.17192497e+03 12 -6.55094187e+03 5.63723672e+03 1.47556893e+03 13 6.76149633e+02 -2.82968591e+02 -5.44062870e+02 14 9.21155126e+01 3.89544766e+01 -5.88996356e+01 15 9.85486424e+02 -3.34279106e+02 -1.92452048e+03 16 1.37674314e+02 3.56294638e+02 -2.73670883e+02 17 -8.27325390e+02 -1.06754728e+03 -7.58324068e+02 18 5.06773496e+03 1.78273693e+03 3.56784904e+03 19 1.24930263e+03 -1.89106578e+03 2.04808388e+03 20 -1.66566203e+03 8.86871618e+02 8.53410747e+02 21 3.45817405e+03 -6.26713601e+02 4.39005265e+03 22 5.30526133e+02 8.08942647e+01 -3.71978275e+02 23 2.46095378e+03 -2.99081867e+03 -1.12261882e+02 24 -2.28876870e+03 2.33443757e+03 9.76976796e+02 25 -4.28707566e+03 -6.62317047e+02 -4.50432753e+03 26 1.21746633e+03 1.85149048e+03 6.57958566e+02 27 3.47376916e+03 -1.08760973e+03 4.28275099e+03 28 -5.22609185e+02 1.36486757e+03 1.45100442e+03 29 -2.62764649e+03 -1.94866993e+03 1.57759115e+02 30 2.48932730e+03 2.49949511e+03 2.79396211e+02 31 1.95760568e+02 -1.47645542e+02 1.05612072e+03 32 -1.04330695e+01 7.14907789e+02 8.78760697e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Sn (Configuration in file "config-T-Sn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 23257.9364203 Forces: 1 -2.57790621e+04 -2.60636319e+04 -4.69858924e+03 2 2.64355485e+04 2.65917863e+04 5.39176642e+02 3 -3.84343591e+03 1.97314171e+02 -3.19811731e+03 4 -7.00424055e+03 7.52317233e+02 -2.66598379e+03 5 -2.44876989e+03 2.64545733e+03 -7.33152877e+03 6 8.14644537e+03 1.89041538e+03 8.28806043e+03 7 8.78349469e+03 7.88093803e+02 1.68663737e+03 8 -2.76955454e+03 3.80163449e+03 1.00875053e+03 9 -1.00122321e+01 -4.13680165e+03 1.43430384e+03 10 2.19400977e+03 1.71480541e+03 -2.20224455e+03 11 4.63392455e+03 -6.30807137e+03 1.16646838e+03 12 -6.61377708e+03 5.17015409e+03 1.32841837e+03 13 3.55542278e+02 -2.03023671e+02 3.81975287e+02 14 -1.32588427e+03 3.96638294e+03 3.49249396e+03 15 9.52842734e+02 -3.32530126e+02 -1.91811832e+03 16 -2.93551319e+03 -1.03754897e+04 2.92744868e+03 17 -2.16198904e+03 8.16946712e+02 -7.23437424e+02 18 5.06510955e+03 1.77706730e+03 3.57222249e+03 19 1.05579484e+03 -1.44966814e+03 1.93522857e+03 20 5.51580432e+03 -7.48380048e+02 5.41074545e+03 21 3.58300622e+03 2.15646902e+03 6.53060920e+03 22 -5.82953011e+03 2.37385606e+03 -5.13180081e+03 23 1.70984339e+03 -5.75663212e+03 -3.63528972e+03 24 -9.07868239e+03 3.64608435e+03 -5.61914482e+03 25 -4.00999708e+03 -6.91836860e+02 -4.48807276e+03 26 2.33185067e+03 -9.31714226e+02 1.16861135e+03 27 3.32928850e+03 -1.21676675e+03 3.77010690e+03 28 6.58704324e+02 2.85642222e+03 -1.57969625e+03 29 -2.62284229e+03 -1.94421438e+03 1.63089346e+02 30 2.02004788e+03 2.33848834e+03 6.70084919e+01 31 -5.19602336e+02 -3.37517416e+03 -2.28485770e+03 32 1.81635378e+02 5.02400193e+01 6.05526150e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Sr (Configuration in file "config-F-Sr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 53714.0606618 Forces: 1 -1.19824818e+03 -9.34217396e+02 -8.58405392e+02 2 -1.11484896e+04 1.47304198e+03 -1.09632994e+03 3 -9.25850717e+02 -2.95998111e+03 1.97013511e+03 4 -2.25466000e+03 1.48210165e+03 -1.31531724e+03 5 7.57241045e+03 -8.19641014e+03 -3.10858870e+03 6 9.58140301e+03 -3.07429040e+03 -1.14250315e+04 7 8.60560428e+02 -3.50264619e+03 -1.85079970e+03 8 -4.83942305e+03 -1.04111490e+04 1.98108990e+04 9 -6.44154170e+02 -4.48152145e+02 -1.20280252e+03 10 -2.99104226e+04 8.59704153e+03 -3.33470697e+04 11 2.30906639e+04 -2.63519280e+04 2.36566935e+03 12 -2.71222329e+04 2.38326428e+04 -4.24617902e+03 13 -1.68800902e+03 1.41161819e+04 -1.27022912e+04 14 1.35831951e+03 5.17653907e+03 -5.71962360e+03 15 1.01098357e+04 -3.78804172e+03 4.11529240e+03 16 2.97820840e+04 -2.46800444e+02 2.59216246e+04 17 -1.28555183e+04 -6.95866215e+03 -8.05334116e+03 18 -2.06477600e+03 1.57317327e+04 -1.91305467e+04 19 8.15621376e+03 -1.15675760e+04 3.00153410e+04 20 -2.89409164e+03 -2.03901002e+03 4.22411366e+03 21 2.81830898e+03 -7.43117065e+03 -4.71329750e+03 22 4.58044237e+03 2.64868415e+03 -1.88815989e+03 23 1.24899635e+03 -1.87075193e+03 2.38367957e+03 24 -6.69778898e+03 -6.55315553e+03 1.05783461e+04 25 -7.84431543e+03 -4.10136592e+02 -5.80833503e+03 26 -2.13914024e+04 6.44614768e+03 -2.05117221e+04 27 8.12189192e+03 -4.12989224e+03 5.74205369e+03 28 -4.41482490e+03 6.83955284e+03 1.99759721e+03 29 1.58455766e+03 6.21726776e+03 -4.81466523e+03 30 2.53027047e+03 5.70139029e+02 -6.50543920e+02 31 8.19225845e+03 7.65680200e+03 3.34588226e+03 32 1.83059911e+04 8.60966697e+01 2.99724158e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Sr (Configuration in file "config-T-Sr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 109180.675355 Forces: 1 4.24404238e+03 9.62935943e+02 3.48243594e+03 2 -1.03356211e+04 2.82643652e+03 2.04821987e+03 3 -3.93115954e+03 8.33146713e+03 6.92034427e+03 4 6.23093834e+04 4.79511830e+04 -7.04153423e+03 5 2.64233108e+04 1.88854432e+04 -6.14325213e+03 6 7.39075881e+03 -3.03554175e+03 -4.56584615e+03 7 -4.58084395e+04 -4.93998932e+04 -1.53553266e+04 8 -4.92049287e+03 -1.03915645e+04 1.98161750e+04 9 1.09659042e+03 2.16221503e+03 5.00485285e+03 10 -4.61216026e+04 -2.45089080e+04 -3.54828018e+04 11 2.30961595e+04 -2.64078377e+04 2.36931774e+03 12 -2.56006630e+04 2.22309541e+04 -3.95503049e+03 13 -1.75711810e+03 1.42560338e+04 -1.12044831e+04 14 -2.61070310e+03 -8.90436442e+03 6.73674787e+03 15 8.34177207e+03 -4.32898278e+03 4.23683206e+03 16 3.11502275e+04 -3.30625018e+03 2.65768259e+04 17 -9.80427163e+03 6.57868457e+04 -6.44724654e+04 18 -2.05925409e+03 1.58050811e+04 -1.91459464e+04 19 7.97021801e+03 -1.01767934e+04 2.60976835e+04 20 3.07304430e+03 -7.22787681e+03 -3.87616778e+02 21 2.51463350e+04 3.94716156e+04 -1.34429197e+04 22 -1.63256615e+04 3.82236930e+03 1.70061521e+04 23 -3.77706832e+03 1.06504062e+04 -1.19306685e+04 24 -7.06140857e+03 -6.64385854e+03 8.97607989e+03 25 -5.46442774e+03 6.11203096e+01 -7.07877252e+03 26 -4.19043282e+04 -2.30711136e+04 -2.50983707e+04 27 8.77555327e+03 -3.96048263e+03 3.71022764e+03 28 -3.01387611e+03 -6.75921752e+04 5.50309563e+04 29 1.57314339e+03 6.21303981e+03 -4.82338842e+03 30 2.53579813e+03 -3.25142374e+03 -1.83454149e+03 31 9.55915703e+02 1.25960624e+04 7.36078813e+01 32 1.64138432e+04 -1.98061428e+04 4.38765055e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ta (Configuration in file "config-F-Ta.xyz") ----------------------------------------------------------------------------------------------------- Energy = 395068.021698 Forces: 1 -1.08641310e+04 -8.03861736e+04 -8.61692365e+04 2 2.20744977e+05 -2.17775568e+05 -5.12373992e+04 3 -1.93097514e+04 -2.70128738e+05 -1.69762786e+05 4 -2.95417977e+04 7.17733632e+04 8.07674840e+04 5 -6.30014120e+03 -1.07380821e+04 -1.32280685e+04 6 1.42578080e+04 -6.11731497e+03 -1.76531371e+04 7 8.59052717e+04 -5.67444005e+03 -8.46156071e+04 8 6.26839033e+04 -2.02210102e+04 -1.08665467e+05 9 -2.29757534e+05 2.06228472e+05 5.04485207e+03 10 6.98091782e+03 5.65822257e+04 -5.31539969e+04 11 -2.61202562e+04 -1.76667057e+04 2.86160433e+04 12 -2.89968288e+04 1.09387006e+04 2.60685599e+04 13 1.84120247e+04 -5.44948921e+02 -3.51657051e+04 14 1.13038542e+04 3.73702845e+03 -1.39169649e+04 15 6.31246807e+04 2.83949145e+04 -9.49110303e+03 16 -7.75999772e+04 3.94610319e+04 -1.25557925e+05 17 -9.30446934e+03 -1.83857823e+04 -8.78105613e+01 18 -5.84872418e+04 1.68420213e+05 1.62267679e+05 19 2.14815787e+05 -2.23941489e+05 3.67041862e+04 20 -2.50360477e+05 1.87278783e+05 2.25352731e+04 21 -7.62575746e+04 -2.07695436e+04 8.66598966e+04 22 2.81586418e+04 -7.19174929e+02 -3.33931728e+04 23 3.37462444e+04 -2.79514943e+04 2.45885978e+04 24 -1.19933622e+04 7.21486529e+03 3.02588776e+04 25 -6.39454388e+03 -1.90109996e+04 -1.20663149e+04 26 -3.64509736e+04 3.14692229e+04 -9.12218500e+03 27 -1.50310901e+04 2.41189941e+04 1.44107274e+04 28 -2.23617282e+03 1.91182632e+04 1.62780800e+04 29 1.55213113e+04 6.01026994e+04 1.12638213e+05 30 1.32257211e+05 3.27198107e+04 3.47067172e+04 31 7.33018603e+04 -6.94379773e+04 4.95674818e+04 32 -8.62081707e+04 6.19108553e+04 9.21742101e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ta (Configuration in file "config-T-Ta.xyz") ----------------------------------------------------------------------------------------------------- Energy = 548122.933306 Forces: 1 -1.70229807e+04 -6.29392636e+04 -7.32356575e+04 2 2.16886838e+05 -2.32494938e+05 -9.17313531e+03 3 -1.93234312e+04 -2.65848969e+05 -1.68995553e+05 4 -2.35714548e+04 7.17206586e+04 8.21023917e+04 5 -2.72749085e+04 1.50752043e+04 -5.90031004e+03 6 1.71390661e+03 7.03549108e+04 6.85096626e+04 7 9.15986199e+04 1.30975069e+05 -1.30075104e+05 8 6.26904999e+04 -2.02233713e+04 -1.08652345e+05 9 -2.25392577e+05 2.09754013e+05 8.60931940e+03 10 2.40144955e+04 3.10754617e+04 -5.09819380e+04 11 -2.61310362e+04 -1.76809592e+04 2.86874737e+04 12 -1.80563927e+04 -6.86175969e+02 1.92994208e+04 13 3.27756493e+04 5.91579214e+03 -3.36466013e+03 14 2.05616110e+04 -1.70052090e+04 6.79692722e+02 15 5.81092498e+04 2.77553297e+04 -9.89355488e+03 16 -1.29340406e+05 -4.61612008e+04 -1.45694993e+05 17 4.30110121e+04 6.75736530e+03 1.71106183e+04 18 -5.84950542e+04 1.68461221e+05 1.62260206e+05 19 2.17591734e+05 -2.18959026e+05 3.41294237e+04 20 -2.10774652e+05 2.06710452e+05 -6.07966726e+02 21 -1.04307498e+05 7.57808316e+04 7.21934269e+04 22 2.19470497e+04 -2.82257710e+03 -3.37838699e+04 23 -4.64473912e+03 -1.10365348e+05 -5.96924819e+04 24 -1.71197503e+04 2.78204511e+03 1.26652893e+04 25 1.18308273e+05 -2.89744634e+04 -9.23533088e+04 26 -3.95039203e+04 2.14816965e+04 -1.02955665e+04 27 -2.36314086e+04 3.86733923e+04 -3.77709940e+04 28 1.53882873e+04 5.20418051e+03 2.57805543e+04 29 1.54953250e+04 6.00607819e+04 1.12616930e+05 30 1.44832450e+05 -7.96850389e+04 6.41839398e+04 31 -4.67395596e+04 -7.04025357e+04 1.24522524e+05 32 -9.35952322e+04 2.57106700e+04 1.07120566e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = Tb (Configuration in file "config-F-Tb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 499549.454658 Forces: 1 -2.91611120e+04 -2.75435701e+04 -4.34573697e+04 2 9.01508679e+04 -7.64837627e+04 -2.06523787e+05 3 4.85701024e+04 -1.32199340e+05 -1.00277525e+05 4 -1.48836916e+05 -1.47923081e+04 4.18987111e+04 5 -6.25377159e+04 -3.93115845e+03 -6.66323458e+04 6 5.93652896e+04 -9.10423450e+04 -8.02573386e+04 7 6.34497464e+04 -2.93842160e+04 5.12732800e+04 8 8.15745826e+04 5.68002245e+04 -1.49854963e+05 9 -5.06156336e+04 2.66899956e+04 -3.74017513e+04 10 5.38734377e+04 2.61766081e+04 -5.17488786e+04 11 -1.05515370e+05 1.10951056e+05 2.33185318e+04 12 -6.61717408e+04 2.55062256e+04 6.58686086e+03 13 -4.31205785e+04 1.66127230e+04 -4.03197381e+04 14 2.75587332e+04 3.08642143e+04 -4.20852678e+04 15 3.12559169e+04 7.97950529e+04 9.55335190e+04 16 -3.79913423e+04 3.26392554e+04 -3.42149648e+04 17 -5.50173165e+04 -7.13583980e+04 -1.85673612e+04 18 7.36773404e+04 1.38139661e+05 -3.31056026e+04 19 4.14323139e+04 -9.52747506e+04 1.46563751e+05 20 -1.16806908e+05 8.86162859e+04 8.51482843e+04 21 1.14850264e+04 -2.11143211e+05 1.08229198e+05 22 3.62422318e+04 -6.68431829e+03 4.32063096e+03 23 3.45607153e+04 -3.52830987e+04 1.95578458e+04 24 8.51762780e+04 -6.74462925e+04 3.94055882e+04 25 -2.33394639e+04 5.61030882e+03 5.72900301e+04 26 -2.44942650e+04 1.75320772e+04 2.80151765e+04 27 -1.38152656e+05 1.17206584e+05 5.40612638e+04 28 -3.28497998e+03 2.09286315e+03 3.91940604e+03 29 9.65118861e+04 6.65560870e+04 7.05117397e+04 30 6.13389112e+04 4.22515316e+03 3.54933157e+04 31 1.66462865e+05 -1.98079482e+05 1.97542519e+04 32 -1.57640247e+05 2.14631876e+05 1.35655089e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Tb (Configuration in file "config-T-Tb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 995259.766753 Forces: 1 -3.35045168e+05 9.79711501e+04 2.72311409e+05 2 8.99285150e+04 -7.15470717e+04 -1.90592231e+05 3 2.88346706e+04 -1.80324590e+03 -1.51213916e+05 4 -1.23485107e+05 -1.85561033e+04 4.54584181e+04 5 -2.02392046e+05 2.43083149e+04 1.11119677e+05 6 -5.06534635e+04 -1.72361221e+05 -4.82529945e+04 7 2.11052463e+05 6.31465068e+05 4.97345600e+05 8 8.13712144e+04 5.71691169e+04 -1.49839267e+05 9 6.32171696e+04 1.15426239e+05 -4.77849503e+04 10 2.04076234e+05 -1.49010908e+05 -2.67067790e+04 11 -1.05490943e+05 1.10945526e+05 2.33402998e+04 12 -3.96600242e+04 1.28112959e+04 1.67655797e+04 13 -2.23582490e+05 -4.61551624e+04 2.22625883e+05 14 4.23687706e+04 -5.07211566e+05 -5.38684198e+05 15 6.46043553e+03 7.66532078e+04 9.65402101e+04 16 -1.95045593e+05 -1.40813859e+05 -8.32484153e+03 17 -1.10663099e+04 -6.54701024e+03 -2.78493906e+04 18 7.40570582e+04 1.39826364e+05 -3.29661319e+04 19 2.48906902e+05 4.02494833e+04 -1.49291202e+05 20 4.61960223e+04 4.32584699e+04 2.13990267e+05 21 9.69407002e+03 -1.70398311e+05 1.32946900e+05 22 -2.46040255e+05 -6.12636559e+04 -1.03339758e+05 23 1.54313808e+05 -1.17390089e+04 -1.64458129e+05 24 8.31404956e+04 -7.46995220e+04 2.54761585e+04 25 1.11265771e+05 9.68553332e+04 3.08384462e+04 26 -1.17225638e+04 -9.12385458e+04 1.02094621e+05 27 -1.53578154e+05 1.18186261e+05 2.63903802e+04 28 -3.72432512e+04 -1.21812866e+05 -5.93546451e+04 29 9.64216158e+04 6.65318529e+04 7.03695380e+04 30 6.05999796e+03 -5.08200069e+04 4.13205230e+04 31 3.52524495e+05 -1.37922551e+05 -2.14347709e+05 32 -1.74884341e+05 2.02242934e+05 -1.59277697e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Tc (Configuration in file "config-F-Tc.xyz") ----------------------------------------------------------------------------------------------------- Energy = 26980.6768408 Forces: 1 -4.18358560e+02 -2.94172587e+02 -4.09484193e+02 2 -7.80464651e+02 -3.59806893e+03 -5.33104190e+03 3 4.69008104e+03 -7.60027726e+03 -8.52483240e+03 4 -1.21057864e+04 8.88272114e+02 -9.73472884e+03 5 -1.40021780e+02 -5.07927340e+02 -3.96149226e+02 6 8.01951922e+02 7.48090641e+01 -7.48958798e+02 7 4.56507504e+03 -1.13871911e+04 -1.11257352e+04 8 -1.27917809e+03 -2.67452394e+03 -6.50968917e+03 9 -1.19438533e+03 -1.22319538e+03 -1.05352226e+03 10 -5.15095840e+02 1.49066758e+03 -1.22452582e+03 11 -2.05191098e+03 6.55022901e+03 -2.24534021e+03 12 -6.71266205e+03 9.71553717e+02 -5.23945980e+03 13 2.43730412e+03 -2.85741594e+03 -5.76457373e+03 14 1.29265719e+03 1.39930729e+03 -2.07268422e+03 15 1.84085604e+03 -2.26787584e+03 -1.48547360e+03 16 -3.69274680e+01 5.02214921e+03 3.73164090e+03 17 -4.85244194e+03 -5.48767528e+03 4.01096820e+03 18 7.65144230e+03 1.48697289e+03 9.31736465e+03 19 9.13025927e+02 -2.16095568e+03 9.86443061e+02 20 -5.78740712e+03 -2.11510065e+03 2.85326707e+03 21 -3.72881600e+03 -3.41925284e+03 1.13912452e+03 22 4.64421859e+03 1.10979862e+04 1.27441962e+04 23 1.78804246e+03 -1.06560327e+03 2.22293745e+03 24 2.33829595e+03 -3.80589499e+02 2.83438708e+03 25 -6.89648348e+03 -1.36684714e+03 4.37338179e+03 26 1.02032152e+04 8.37746823e+03 1.75100292e+03 27 6.08792627e+03 -4.47749727e+03 3.26997673e+03 28 -5.99460941e+03 7.79542223e+03 2.97373981e+03 29 1.40976668e+03 3.70984914e+03 5.20878949e+03 30 3.75128184e+02 5.99412106e+03 -4.46293742e+02 31 1.36741816e+03 -2.98629212e+03 3.97310500e+03 32 8.81440198e+01 1.01165432e+03 9.22168251e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Tc (Configuration in file "config-T-Tc.xyz") ----------------------------------------------------------------------------------------------------- Energy = 74651.2738054 Forces: 1 -8.90026132e+02 2.08422559e+03 -2.61076558e+02 2 6.05962848e+01 -1.09474095e+04 3.88068440e+03 3 4.19422741e+03 -5.43689991e+03 -8.98468488e+03 4 -3.85069261e+03 3.33330000e+03 -1.31246962e+04 5 4.12015267e+02 4.87478017e+03 -3.44101189e+03 6 -1.02507094e+04 -1.20799454e+04 -1.26346648e+03 7 -1.69389038e+04 -7.94168335e+03 -2.50977348e+04 8 -1.26902606e+03 -2.68103647e+03 -6.51865805e+03 9 1.39037312e+04 5.58418989e+03 4.61405525e+01 10 4.01520282e+04 4.36281134e+03 7.45072144e+04 11 -2.05970520e+03 6.55658638e+03 -2.24747629e+03 12 6.04766128e+04 6.53907865e+04 -1.76072337e+04 13 3.29416646e+03 -2.73045235e+03 -4.53241976e+03 14 -3.32612298e+03 4.63708959e+03 -2.50028283e+03 15 -6.61631901e+04 -6.99429911e+04 1.17247033e+04 16 -4.95160768e+02 -8.39774096e+02 6.86028550e+03 17 7.06118817e+03 3.46593813e+03 1.90930574e+04 18 7.64654659e+03 1.47793606e+03 9.32683736e+03 19 2.97267215e+03 2.36365216e+04 -1.58541927e+03 20 -4.93146089e+03 -1.93512621e+03 2.40333521e+03 21 -5.06403592e+03 -4.59136603e+02 1.08728697e+03 22 -2.14970101e+03 1.13757799e+04 1.58581431e+04 23 4.45231234e+03 2.00442011e+04 1.96563793e+04 24 2.45539280e+03 -2.46984385e+02 1.96351943e+03 25 -5.19361167e+03 -1.29749156e+03 5.24366516e+03 26 1.80537278e+04 -4.11286651e+03 2.17618881e+03 27 5.23536798e+03 5.32911895e+02 -8.16102679e+03 28 -5.55999146e+04 -1.25341445e+04 -6.85266644e+04 29 1.41911197e+03 3.72197006e+03 5.21911368e+03 30 -3.06557471e+03 -1.78470723e+04 -1.58935133e+04 31 7.02611373e+02 -3.13615452e+03 1.75818835e+03 32 8.75552712e+03 -6.90985938e+03 -1.05937770e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Te (Configuration in file "config-F-Te.xyz") ----------------------------------------------------------------------------------------------------- Energy = 35058.7880534 Forces: 1 -1.09257215e+03 -2.12550454e+03 -2.70429121e+03 2 -2.51960182e+03 2.79515554e+03 -1.71417536e+03 3 1.32237043e+04 -1.16729816e+04 3.11863482e+02 4 -1.19440021e+04 1.36504661e+04 -2.08720725e+02 5 2.05715640e+03 -3.12221572e+03 -5.99313210e+02 6 4.99239733e+03 1.47174432e+03 -5.61300315e+03 7 1.84718660e+02 -1.46825120e+02 1.60078495e+00 8 -2.24451213e+03 -3.00445034e+03 3.74638336e+03 9 -4.26798139e+02 -2.69876567e+02 -4.83340702e+02 10 -5.15405491e+02 1.10186562e+03 -8.65212407e+02 11 -1.31863263e+04 -4.87913177e+02 1.06838057e+04 12 -3.54503392e+02 1.32777322e+03 -5.63657113e+02 13 1.28942048e+04 1.22732402e+03 -1.26432825e+04 14 6.25926208e+01 4.04460212e+01 -7.85402195e+01 15 1.31447116e+03 -1.78463175e+01 -1.05668655e+03 16 5.04631912e+02 1.50441850e+03 8.75532092e+02 17 -3.12726244e+03 -4.35944748e+03 -2.54555132e+03 18 -1.34158061e+04 -4.24950237e+03 -7.31313538e+03 19 1.72623807e+04 -1.81259315e+04 4.84856033e+03 20 -1.84899290e+04 1.86513621e+04 2.40468878e+03 21 2.90714740e+03 -6.84462025e+03 -4.32823477e+02 22 3.52942990e+04 -2.60793134e+04 6.21819743e+03 23 5.85396626e+01 -1.02992668e+02 4.74268527e+01 24 -7.64265256e+02 -3.34179593e+03 1.36020286e+04 25 -2.96893817e+03 -4.26973391e+03 -2.43651817e+03 26 3.21899477e+02 -6.54102179e+03 -3.83547751e+04 27 -1.02249288e+03 5.28898084e+03 5.93135982e+03 28 -2.29720312e+04 4.87691712e+03 1.99928331e+04 29 -2.23403301e+04 2.97581142e+04 -1.95679826e+04 30 3.51817445e+02 1.13184935e+03 3.55136205e+02 31 1.77503115e+03 5.28828067e+03 6.23254123e+03 32 2.41797847e+04 6.64727506e+03 2.19290513e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Te (Configuration in file "config-T-Te.xyz") ----------------------------------------------------------------------------------------------------- Energy = 40979.1386465 Forces: 1 6.33357704e+03 5.93379621e+03 -4.28562044e+03 2 -3.20523276e+03 2.65934819e+03 -1.05890608e+02 3 1.42875408e+04 -9.86514489e+03 3.46065977e+02 4 -1.07204872e+04 1.47810392e+04 -3.90063686e+02 5 6.55087282e+03 3.19587161e+03 2.96336394e+02 6 4.88799056e+03 -8.46295145e+02 -2.22312309e+03 7 -3.39310632e+03 3.46480090e+00 2.04901337e+03 8 -2.23669330e+03 -3.01258548e+03 3.73779513e+03 9 -2.37299757e+02 -3.61591260e+02 1.77656949e+02 10 -5.50884036e+03 -5.09103088e+03 4.53165567e+02 11 -1.31942212e+04 -4.80625327e+02 1.06754395e+04 12 5.74166508e+01 -1.76071486e+03 3.66520951e+02 13 1.28967157e+04 1.26012261e+03 -1.25658945e+04 14 -7.11188661e+03 -8.00843579e+03 -1.20450510e+03 15 7.35941603e+02 -1.12981813e+02 -1.32631161e+03 16 5.02350362e+02 1.19225409e+03 1.02568043e+03 17 -2.24153100e+03 -3.73066039e+03 -1.92516140e+03 18 -1.34202843e+04 -4.25737156e+03 -7.30391673e+03 19 1.75728003e+04 -1.62216023e+04 4.64051125e+03 20 -1.79429504e+04 1.91109547e+04 2.22964931e+03 21 2.92261164e+03 -6.71462772e+03 -4.29323745e+02 22 3.52668996e+04 -2.60754406e+04 6.20811326e+03 23 -9.50921729e+02 2.74855666e+01 -3.72366395e+02 24 -4.35328147e+01 -3.06374674e+03 1.20954966e+04 25 -9.55875848e+02 -5.20091135e+03 -2.45805792e+03 26 3.90822287e+02 -6.81571122e+03 -3.84688483e+04 27 -5.94099906e+02 5.17381244e+03 5.09164947e+03 28 -2.31706701e+04 3.17799771e+03 1.98962634e+04 29 -2.23348223e+04 2.97603467e+04 -1.95634730e+04 30 -1.81874319e+03 1.68343943e+03 2.96634345e+02 31 1.56868614e+03 7.47550047e+03 2.83549192e+03 32 2.51069736e+04 6.18404361e+03 2.02010728e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Th (Configuration in file "config-F-Th.xyz") ----------------------------------------------------------------------------------------------------- Energy = 3145588.28406 Forces: 1 -4.81147917e+05 -9.30416265e+05 -8.97604959e+05 2 -1.17798862e+06 4.86282607e+05 -1.65663108e+06 3 9.14626481e+05 -1.08141178e+06 -1.22157268e+05 4 -4.81875492e+05 1.55182119e+06 7.09598436e+05 5 2.67271860e+05 -4.47838692e+05 -3.81109638e+05 6 7.39420327e+04 1.21301599e+05 -1.27928522e+05 7 1.77774157e+05 -1.98751274e+05 2.31458278e+05 8 1.24461669e+06 2.29819064e+05 1.42276123e+06 9 -1.01684393e+05 -6.89290540e+03 -1.58129817e+05 10 -1.59335812e+05 3.17052091e+05 -1.63389152e+05 11 -1.10358890e+06 -6.82885919e+04 -8.23680942e+04 12 -5.26890072e+04 8.80722715e+04 6.31794935e+04 13 6.62963091e+05 -2.66230706e+05 -6.09488985e+05 14 2.43962389e+04 2.58271326e+04 -3.32057472e+04 15 -3.18640151e+05 2.53348287e+06 -2.40991360e+06 16 1.14626691e+05 3.38999288e+05 -6.06067550e+04 17 -6.52420935e+05 -2.13362577e+05 3.30053996e+05 18 8.56337995e+04 3.76677871e+05 -2.44787898e+05 19 2.17649664e+05 -6.10430850e+05 6.20623384e+05 20 -4.41158703e+05 -1.73759290e+06 1.86598713e+06 21 -4.25900113e+04 -3.34919960e+05 -2.16742556e+05 22 4.30489521e+05 -2.59338514e+06 2.39873473e+06 23 5.83979953e+05 -3.61357377e+05 9.11117328e+04 24 -2.58447255e+05 5.49671806e+05 2.29785762e+05 25 -1.38193598e+05 2.15910523e+06 -1.88897346e+06 26 -2.94126722e+04 1.61138721e+05 -1.33751314e+05 27 5.70487044e+05 -4.53231399e+05 2.53368140e+05 28 -6.52112146e+05 5.14586815e+05 -3.82944949e+03 29 4.98895139e+05 -4.35411491e+05 5.01851454e+05 30 3.00259140e+05 1.36345586e+05 -1.87283224e+05 31 3.82840232e+04 -4.75492829e+04 7.88989108e+04 32 -1.14609921e+05 1.96887046e+05 5.80488828e+05 MONOATOMIC STRUCTURE (pbc=True)-- Species = Th (Configuration in file "config-T-Th.xyz") ----------------------------------------------------------------------------------------------------- Energy = 4022977.90077 Forces: 1 -2.11829657e+05 -9.64513567e+05 -1.01025380e+06 2 -1.17674140e+06 4.91014756e+05 -1.61613662e+06 3 9.23023235e+05 -1.02925899e+06 -1.28254930e+05 4 -3.21418969e+05 1.53908284e+06 7.95219619e+05 5 2.34660407e+05 -4.65954033e+05 -2.71902174e+05 6 -2.85061729e+05 2.33016549e+05 -2.10577897e+05 7 8.95454168e+04 -1.11387911e+05 2.94966832e+05 8 1.24431752e+06 2.32187650e+05 1.42285678e+06 9 -1.94436614e+05 9.27828335e+02 1.49191163e+05 10 -2.97896970e+04 8.22440662e+05 3.40811411e+05 11 -1.10314619e+06 -6.91649267e+04 -8.13494658e+04 12 7.33716692e+04 -2.72479161e+04 1.83892108e+05 13 6.99701156e+05 -2.71079869e+05 -5.55006256e+05 14 -9.03485615e+04 3.79971299e+04 -2.95768291e+04 15 -4.18628905e+05 2.47295797e+06 -2.39142513e+06 16 7.97233063e+04 2.29539371e+05 -8.14097696e+04 17 -7.15275412e+05 -7.98665263e+04 3.12245042e+05 18 8.59358519e+04 3.78580085e+05 -2.45104922e+05 19 2.07142108e+05 -5.20227563e+05 6.43757877e+05 20 -3.58746615e+05 -1.79019013e+06 1.85864997e+06 21 2.29427906e+05 3.33168559e+05 -3.52178776e+05 22 -2.03213999e+04 -2.77857322e+06 2.26873752e+06 23 5.81565309e+05 -1.81433841e+05 1.47798992e+05 24 -2.52735872e+05 6.01786418e+05 1.34186906e+05 25 3.36859007e+05 2.34458009e+06 -1.80851572e+06 26 -2.86227472e+05 -3.23734091e+05 -1.73958420e+05 27 6.65652636e+05 -9.38177392e+05 -5.08823262e+05 28 -3.63476173e+05 6.97493133e+05 -4.77544341e+04 29 4.98763439e+05 -4.38395740e+05 5.01197317e+05 30 2.38961391e+05 -4.06162866e+04 -3.56235515e+05 31 -2.85802274e+05 -2.37496736e+05 7.03424404e+04 32 -7.46634178e+04 -1.47454295e+05 7.44609953e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ti (Configuration in file "config-F-Ti.xyz") ----------------------------------------------------------------------------------------------------- Energy = 43962.4150824 Forces: 1 -2.66306676e+03 -3.11242731e+03 -1.43160725e+03 2 3.81235953e+03 2.46488864e+03 -2.96666321e+03 3 -4.42971742e+02 -6.74121412e+03 -3.78530732e+03 4 -2.04763229e+03 -4.49922143e+02 3.01384057e+03 5 -1.26416527e+03 -2.13863689e+03 -9.52893449e+02 6 2.90697021e+03 9.61605776e+02 -1.91929306e+03 7 2.16228787e+03 -2.37255165e+03 -9.79975627e+02 8 -2.11234417e+04 -1.72946215e+04 -2.54595674e+03 9 -2.16766254e+03 3.29426068e+03 -4.31644301e+03 10 -2.77552209e+03 2.68120793e+03 -6.20200989e+03 11 1.60264076e+04 -1.94225203e+04 -2.21315626e+03 12 -1.82737798e+04 1.74872761e+04 4.49400224e+03 13 -4.70592869e+03 -4.78526775e+03 -4.14055910e+03 14 4.92606228e+03 5.24305745e+03 -7.52563188e+02 15 2.25008664e+04 1.88658239e+04 7.23363839e+02 16 3.90635476e+03 3.59342031e+03 4.74143102e+03 17 -2.78746235e+03 -2.86303954e+03 8.97620973e+02 18 -5.31272358e+03 1.02753641e+04 1.91765090e+03 19 1.39046823e+03 -3.81358801e+03 2.54670369e+03 20 -4.06341729e+03 -1.81784761e+03 5.14534656e+03 21 4.62782319e+03 -1.22792359e+04 -4.06055815e+03 22 1.05549438e+04 -3.58935421e+04 -5.35831462e+04 23 2.57812063e+03 -2.68402874e+03 8.82123832e+02 24 -1.22056790e+04 -6.18888780e+03 1.17059424e+04 25 -2.95932440e+03 3.73985924e+03 -5.83873156e+03 26 -7.96220652e+03 1.22204149e+04 -3.99982662e+03 27 -1.24335841e+01 -5.83647324e+03 9.02716444e+03 28 -5.66547528e+02 4.08911525e+02 4.91249573e+02 29 2.76921999e+03 -4.83720793e+03 -4.83674189e+03 30 8.66022199e+03 2.01800603e+03 -7.19546444e+03 31 6.58509186e+03 4.62619170e+04 5.50460034e+04 32 -2.07323331e+03 3.01499896e+03 1.10884535e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ti (Configuration in file "config-T-Ti.xyz") ----------------------------------------------------------------------------------------------------- Energy = 69264.3617621 Forces: 1 2.63334259e+04 -2.80860162e+04 1.05810172e+03 2 4.81818634e+03 3.53741139e+03 1.10669094e+03 3 -1.70689899e+03 -3.50916361e+03 -2.78926096e+03 4 1.70453613e+04 -1.33659678e+03 2.42629606e+03 5 -3.68469753e+03 1.28437246e+03 4.23910541e+03 6 -2.95538371e+04 2.37915717e+04 7.46229466e+01 7 -2.72722213e+04 -9.79761022e+03 -1.51812065e+04 8 -2.12067056e+04 -1.72940843e+04 -2.54586666e+03 9 -1.11425498e+02 6.97560255e+03 -1.43746608e+03 10 -4.93823222e+03 -5.24729746e+02 -6.29350411e+03 11 1.60243661e+04 -1.94228653e+04 -2.21283033e+03 12 -1.80215518e+04 1.68290912e+04 4.34466464e+03 13 -5.21272310e+03 -5.70753138e+03 -4.23790232e+02 14 7.40264873e+03 1.43402854e+03 4.12331880e+03 15 1.08020854e+04 2.80349550e+04 2.51117706e+03 16 5.17516204e+03 8.45185853e+02 5.01556089e+03 17 2.07802553e+04 -2.52387671e+03 1.79675618e+04 18 -5.31640623e+03 1.02719794e+04 1.92025090e+03 19 2.32739186e+03 -4.38865920e+03 -9.23522860e+02 20 -5.52516974e+02 -3.41728395e+03 -2.06061523e+03 21 4.71565151e+03 -1.15506700e+04 -3.95016167e+03 22 9.50586241e+03 -3.58212118e+04 -5.36680451e+04 23 4.95563540e+03 8.63305719e+03 -4.24540012e+03 24 -1.28201209e+04 -3.77742191e+03 7.92966242e+03 25 -2.42217222e+03 3.76078659e+03 -5.84540693e+03 26 -7.98934300e+03 1.15289214e+04 -4.16768842e+03 27 -1.48916073e+02 -5.65459777e+03 8.15108750e+03 28 5.63034340e+03 -3.55950078e+03 8.41124225e+02 29 2.77366956e+03 -4.83406268e+03 -4.83368637e+03 30 6.76398321e+03 1.23421006e+02 -9.81275711e+03 31 4.60850654e+03 4.76076944e+04 5.24431221e+04 32 -8.70476641e+03 -3.45219634e+03 6.23886130e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Tl (Configuration in file "config-F-Tl.xyz") ----------------------------------------------------------------------------------------------------- Energy = 8966.76599239 Forces: 1 -2.89510585e+03 -2.30954127e+03 -1.08330257e+03 2 1.60671436e+03 3.33181146e+03 -1.60420638e+03 3 2.13210810e+03 -1.25614005e+03 1.33941752e+03 4 -8.07066965e+02 1.56064654e+03 -9.81926292e+02 5 -1.22493267e+02 -3.78659014e+02 -3.68128933e+02 6 5.05695917e+02 1.16343553e+02 -3.17151500e+02 7 2.16151733e+03 -8.38106682e+01 -1.85356036e+03 8 6.85131777e+02 -5.32851833e+03 5.92563868e+03 9 3.89264695e+01 -9.70439809e+02 -1.00826024e+03 10 -1.15847810e+03 3.69175812e+02 -1.22419519e+03 11 -9.26323796e+02 -5.87663035e+02 -2.62591235e+01 12 -2.08841778e+02 1.10377460e+03 8.80891401e+02 13 -7.34717003e+02 2.96761827e+03 -6.91413817e+03 14 1.14034808e+03 1.26917293e+02 -7.95095494e+02 15 7.19980450e+02 1.12106433e+03 -1.26922842e+03 16 9.13255783e+02 2.13048932e+03 2.18752925e+03 17 -1.32704326e+03 -2.55580800e+03 1.68898027e+03 18 4.17387172e+03 1.13933317e+03 -3.55062032e+03 19 2.11464585e+03 -3.50991990e+03 2.46273366e+03 20 -5.76484631e+03 2.68985856e+03 1.91223807e+03 21 -2.67242338e+03 -1.79055041e+02 1.33259019e+03 22 3.64591945e+02 -1.54016907e+03 1.18104711e+03 23 7.53862013e+02 -1.11464129e+02 7.45367925e+02 24 1.96168152e+02 1.80635550e+02 2.38314236e+02 25 -3.25268860e+03 -3.23442807e+03 -9.70169119e+02 26 2.53425016e+03 5.87852285e+03 -3.01821968e+03 27 1.16101321e+03 -2.29076598e+03 3.44562116e+03 28 -1.57077245e+03 7.01676245e+02 1.66470160e+03 29 -1.05370343e+03 6.81110055e+01 -1.56310851e+03 30 5.69506677e+02 9.57695814e+02 -9.87714090e+02 31 1.53430079e+03 -1.13951910e+03 2.08156287e+03 32 -8.11384611e+02 1.03222710e+03 4.48650469e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Tl (Configuration in file "config-T-Tl.xyz") ----------------------------------------------------------------------------------------------------- Energy = 13054.7140337 Forces: 1 -2.93381282e+03 -2.42860983e+03 -7.78052789e+02 2 1.55917477e+03 4.03328048e+03 -5.21873756e+02 3 2.13332815e+03 -1.22629951e+03 1.34169800e+03 4 1.52188500e+03 -7.16066952e+02 -1.02648938e+03 5 -4.25989148e+01 4.91810524e+01 -3.30993375e+02 6 1.65733685e+02 2.28374404e+02 -4.49231550e+02 7 1.79367380e+03 2.95266369e+02 -2.16368152e+03 8 6.85453111e+02 -5.32886781e+03 5.92497878e+03 9 9.43545292e+02 -1.27898000e+03 -1.05253084e+03 10 -1.67810594e+03 2.86909132e+02 -4.60641927e+02 11 -9.27289293e+02 -5.85170200e+02 -2.74580081e+01 12 1.95181076e+02 1.05473062e+03 8.14868967e+02 13 -7.44896965e+02 3.04606359e+03 -6.78556631e+03 14 4.93605326e+01 4.24568842e+03 8.29724363e+03 15 -1.56269221e+03 3.12072198e+03 -1.13019893e+03 16 8.50293345e+02 1.60987719e+03 2.33726772e+03 17 -1.18614046e+03 -2.25808023e+03 1.69180283e+03 18 4.17193378e+03 1.13720610e+03 -3.54871905e+03 19 2.42329623e+03 -4.08892454e+03 1.08351581e+03 20 -5.65583685e+03 2.70194283e+03 1.88667755e+03 21 -3.08263182e+03 5.34799787e+02 8.01808250e+02 22 -7.56118679e+01 -1.47805998e+03 1.40211154e+03 23 6.69211101e+02 3.64704834e+03 3.13652442e+03 24 1.65497249e+02 2.20015631e+02 -9.51988275e+01 25 -3.02891213e+03 -3.20719372e+03 -8.68690968e+02 26 2.60497426e+03 5.72505179e+03 -2.99004040e+03 27 1.12917369e+03 -2.46939296e+03 3.18564962e+03 28 1.40856727e+03 4.45006876e+02 3.47980189e+03 29 -1.05107228e+03 6.62993222e+01 -1.56094207e+03 30 -1.04941007e+03 -2.46516976e+03 -4.83671970e+03 31 1.57119358e+03 -5.24138448e+03 -7.02225852e+03 32 -1.02246430e+03 3.24736069e+02 2.65338885e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Tm (Configuration in file "config-F-Tm.xyz") ----------------------------------------------------------------------------------------------------- Energy = 201473.666155 Forces: 1 -1.59219045e+04 -2.14408634e+04 -3.33460305e+04 2 2.97062758e+03 -4.47093049e+04 -5.75801952e+04 3 3.01960478e+04 -8.03446933e+03 -1.00222304e+04 4 -1.43597363e+04 2.88627097e+04 1.03446101e+04 5 -3.72276216e+04 -2.66745839e+04 -4.42344117e+04 6 3.62806845e+04 -1.00300511e+04 -2.99709327e+04 7 5.45528830e+04 -1.14430159e+04 3.45944034e+04 8 -2.24642594e+04 -4.45640353e+04 5.51435042e+04 9 -1.66522934e+04 -7.38480872e+04 -1.23609187e+05 10 -3.70318767e+03 3.38752290e+03 -4.86075679e+03 11 1.80282746e+04 3.07308639e+04 8.42451028e+04 12 -2.95157684e+04 9.49707210e+04 8.91822814e+04 13 -2.38011554e+04 6.76426116e+04 -4.25569730e+04 14 1.52210242e+04 2.90976468e+03 -1.43208204e+04 15 1.63012891e+04 4.87224570e+04 -3.69273808e+04 16 -2.41745142e+03 9.96851947e+03 1.42952781e+04 17 -1.88043573e+04 -1.37169261e+04 3.19126774e+04 18 9.91148136e+03 -5.24075350e+04 -6.97086208e+04 19 -2.02543347e+04 -2.20168143e+04 1.25150899e+04 20 -3.90292548e+04 -3.68549057e+03 3.58896689e+04 21 5.58683043e+03 -5.77732878e+03 -3.86035582e+03 22 7.91624318e+04 -7.47886559e+04 2.32686248e+04 23 1.11461725e+04 -9.52887742e+03 2.43942079e+03 24 1.33098408e+04 -9.14494586e+03 3.77023878e+04 25 -1.00489778e+04 8.99687527e+03 -6.92240492e+03 26 7.69820869e+02 3.29450619e+03 -2.10424420e+03 27 1.15724765e+04 5.86185690e+04 4.98750702e+04 28 -1.26473020e+03 2.51906412e+03 2.95329896e+03 29 -8.06912710e+04 4.38963965e+04 -4.60336420e+04 30 3.58406461e+04 1.04421518e+05 -8.65889427e+04 31 8.09115163e+03 -8.58392081e+04 1.16267538e+05 32 -1.27853789e+04 8.70809402e+03 1.20181718e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Tm (Configuration in file "config-T-Tm.xyz") ----------------------------------------------------------------------------------------------------- Energy = 362649.481134 Forces: 1 -1.80293240e+04 -8.34287197e+03 -3.91147735e+04 2 4.83167955e+02 -3.64277253e+04 -3.85814895e+04 3 -1.26423013e+04 5.40444769e+05 4.79569104e+05 4 8.41141584e+04 8.13694017e+04 2.15227229e+04 5 -3.64684855e+04 -7.72471325e+03 -5.13313122e+04 6 3.80581099e+04 -1.14476679e+04 -1.87443036e+04 7 -4.43140993e+04 -5.75494446e+04 2.46477152e+04 8 -2.25388629e+04 -4.45035648e+04 5.51888053e+04 9 -4.41741557e+03 -7.83552843e+04 -1.18808709e+05 10 4.49833506e+04 -5.48888526e+05 -4.99920698e+05 11 1.80604090e+04 3.07209486e+04 8.43093932e+04 12 -1.54606457e+04 9.64259988e+04 9.66241895e+04 13 -2.36280542e+04 6.77335360e+04 -4.05375317e+04 14 1.59627755e+03 1.13347795e+04 -1.01842509e+04 15 4.62335542e+03 4.11011974e+04 -3.44656159e+04 16 -1.18789181e+03 -1.52476442e+04 2.53816944e+04 17 -4.04993777e+04 1.12718455e+04 2.81361390e+04 18 1.00329040e+04 -5.23791932e+04 -6.98366714e+04 19 -1.94357056e+04 -2.60219875e+04 -1.56324828e+02 20 -3.28207281e+04 -6.33136504e+03 3.41564230e+04 21 5.17252599e+04 5.84253600e+04 -2.93895481e+03 22 7.00584976e+04 -7.54569673e+04 2.47626403e+04 23 1.51540921e+04 -1.66151101e+03 6.53875435e+01 24 1.23072916e+04 -9.50192367e+03 2.53559410e+04 25 1.90612773e+02 7.63687340e+03 -7.62475191e+03 26 -2.34205492e+04 -8.52006134e+04 4.98119906e+03 27 1.14788733e+04 6.05952458e+04 4.62935039e+04 28 7.75238295e+03 -8.05345840e+02 6.25596639e+03 29 -8.07217423e+04 4.38979555e+04 -4.60709087e+04 30 2.09031836e+04 1.02951910e+05 -9.29289054e+04 31 2.62780372e+03 -8.57249158e+04 1.02651148e+05 32 -1.85645471e+04 -2.33855594e+03 1.13432286e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ts (Configuration in file "config-F-Ts.xyz") ----------------------------------------------------------------------------------------------------- Energy = 120985.445492 Forces: 1 -1.90087614e+03 -2.45789029e+03 -2.57790698e+03 2 -7.17002008e+04 -1.22049804e+04 -1.15498785e+05 3 -1.94580370e+03 -3.43279847e+04 2.09756150e+04 4 -9.76057062e+03 -1.31585436e+03 -3.23919959e+02 5 -3.87988161e+03 -1.25986928e+03 -7.43328490e+03 6 6.16483376e+03 -5.44260015e+03 -1.15657730e+03 7 4.65549639e+03 -2.02541546e+03 4.65249617e+03 8 7.30286699e+04 2.55164368e+04 7.11735332e+04 9 -3.87340676e+03 -3.33564635e+03 -2.60202643e+03 10 3.18975415e+03 5.09185569e+03 -4.65090308e+03 11 -6.40697823e+02 -3.02988613e+04 -3.46517488e+04 12 -7.90506800e+03 4.63997133e+03 -7.55723495e+02 13 -1.41715032e+04 -7.05285676e+03 -5.98562938e+03 14 1.24508916e+04 1.35697482e+04 -2.45778273e+03 15 6.92311785e+02 2.15170732e+05 -1.10226143e+05 16 8.64694294e+03 1.12272035e+04 3.42282418e+03 17 -2.74130844e+03 -3.48699692e+03 -3.81091533e+03 18 -1.72460796e+04 -1.93355123e+04 2.68323430e+03 19 2.20001753e+04 -3.01066868e+04 4.94041010e+03 20 -2.53116701e+04 2.72540277e+04 1.64928027e+03 21 -7.48721491e+03 -3.72206480e+03 -4.06049877e+03 22 3.02873804e+04 -2.10802309e+05 1.03033992e+05 23 9.08597809e+03 -1.36349054e+03 5.27707171e+03 24 -4.64762336e+02 -3.22433990e+03 8.00213533e+03 25 -6.09488865e+03 2.23178333e+03 7.83778253e+03 26 -1.58432925e+03 2.67440336e+04 3.91028127e+04 27 2.34874872e+03 3.29777689e+03 3.36974269e+03 28 -1.42370373e+03 1.27465732e+03 7.02206299e+02 29 9.37770247e+02 2.79693015e+04 1.41796750e+04 30 -1.59579625e+04 1.09622414e+05 -1.00908468e+05 31 2.84808778e+04 -1.05221005e+05 9.93470706e+04 32 -7.87990278e+03 3.37442301e+03 6.75043079e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ts (Configuration in file "config-T-Ts.xyz") ----------------------------------------------------------------------------------------------------- Energy = 154629.498855 Forces: 1 -5.88607313e+03 -3.70713237e+03 6.39907092e+03 2 -7.12629734e+04 -1.21332033e+04 -1.13972560e+05 3 -1.96493494e+03 -3.30820243e+04 2.11208418e+04 4 -9.06861796e+03 -1.33731578e+03 -2.41058511e+02 5 -1.73560055e+04 1.53204289e+04 -6.18019552e+03 6 6.41047914e+03 -7.88575819e+03 6.43090937e+03 7 4.88176244e+03 2.92051500e+03 6.29639246e+03 8 7.30313787e+04 2.55151086e+04 7.11788997e+04 9 1.43865800e+03 -1.28401532e+04 1.27716419e+04 10 1.86170078e+04 -5.59194050e+03 2.18358302e+04 11 -6.46520087e+02 -3.03275486e+04 -3.46452909e+04 12 -6.39369076e+03 2.49996289e+03 1.88666009e+00 13 -1.45086645e+04 -7.45032712e+03 -3.01096778e+03 14 1.95086418e+04 -1.28122710e+03 7.74051424e+02 15 -4.92330004e+02 2.15170694e+05 -1.10526200e+05 16 6.26009197e+03 6.73267584e+03 3.47454860e+03 17 3.65317520e+04 2.83404843e+03 -3.62800217e+04 18 -1.72489327e+04 -1.93319897e+04 2.68815238e+03 19 2.70872398e+04 -1.66464163e+04 -9.68176900e+03 20 -2.28684631e+04 3.15876899e+04 -4.86012021e+03 21 -7.57360805e+03 2.69556337e+03 -6.98302409e+03 22 2.84945142e+04 -2.10202737e+05 1.02809655e+05 23 -2.85537643e+04 -3.41083875e+03 3.73121630e+04 24 -5.46369667e+03 -3.48517700e+03 1.90363391e+02 25 -3.64919911e+03 2.17802538e+03 7.50790095e+03 26 -1.61923605e+03 2.59040002e+04 3.90781011e+04 27 2.97040161e+03 2.80286474e+03 1.46102484e+03 28 -6.58172789e+03 1.13274970e+04 -2.65103949e+04 29 9.40398349e+02 2.79698377e+04 1.41805306e+04 30 -1.72123739e+04 1.04672393e+05 -1.03215903e+05 31 2.13218927e+04 -1.10241686e+05 9.31736974e+04 32 -9.14340646e+03 -1.17582967e+03 7.42184311e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = U (Configuration in file "config-F-U.xyz") ----------------------------------------------------------------------------------------------------- Energy = 930171.424377 Forces: 1 -8.70796942e+03 -4.66193297e+03 -1.11673483e+04 2 -6.42356815e+05 6.47479521e+05 -1.06737521e+05 3 3.06854902e+04 -5.21887477e+04 1.50062330e+04 4 -5.49930709e+04 3.41494093e+04 -1.42681227e+02 5 6.19857062e+05 -6.78232599e+05 6.64957564e+04 6 3.78148027e+03 9.51306678e+04 -1.17074064e+05 7 2.31196445e+04 -1.12667639e+05 1.05057708e+05 8 2.15696758e+05 -1.18522233e+05 -1.42798360e+05 9 -2.18586594e+04 -3.11766433e+04 -3.25678407e+04 10 1.51133288e+04 1.05507475e+04 -1.34042484e+04 11 1.06553665e+05 3.70014492e+05 -6.78658636e+05 12 -1.39451600e+04 6.00290375e+04 9.28946864e+02 13 2.57150735e+04 9.67089944e+04 -8.68003434e+04 14 5.74244255e+02 1.00565104e+04 -1.09054371e+04 15 1.97495806e+04 -1.80460120e+04 -9.88738616e+03 16 -6.74608645e+04 1.87964397e+04 -8.45815094e+04 17 -2.45726891e+04 -9.69631012e+05 -3.83072370e+05 18 -1.07898080e+05 -4.99890120e+05 5.59338252e+05 19 2.96860696e+03 -7.04443148e+03 2.34511551e+04 20 -3.80201478e+03 9.64906463e+05 3.81800763e+05 21 -4.53258137e+04 -6.55120222e+04 -7.03192274e+04 22 2.09821769e+05 -2.11246402e+05 -6.99934383e+04 23 1.54328081e+05 -1.41439365e+05 1.46781162e+04 24 -1.01191128e+05 1.28758819e+05 1.24612780e+05 25 -2.84539119e+05 6.56860709e+04 2.31455053e+05 26 4.30304259e+04 3.43290283e+04 5.76536951e+03 27 3.48153258e+03 5.98599832e+04 1.14194645e+05 28 -2.80416189e+04 5.57689373e+03 2.92588058e+04 29 -1.18616210e+06 -2.78397752e+05 -7.79970763e+05 30 6.77042076e+04 4.29695735e+05 -2.08634413e+05 31 1.05490756e+06 1.49517317e+05 1.12447232e+06 32 -6.23341365e+03 7.41078127e+03 1.01996785e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = U (Configuration in file "config-T-U.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1205957.05459 Forces: 1 6.82065007e+04 6.63952410e+04 -9.33817042e+03 2 -6.42911869e+05 6.71389208e+05 -6.34668811e+04 3 9.37003820e+04 7.45820137e+04 2.17512660e+04 4 2.58458595e+04 8.83143824e+04 1.29881062e+04 5 6.34535675e+05 -6.78888830e+05 1.33064032e+05 6 -1.90514510e+03 1.06677234e+05 -1.02589127e+05 7 -6.08486155e+04 -1.60462609e+05 1.09130600e+05 8 2.15672499e+05 -1.18485066e+05 -1.42782684e+05 9 -9.38205936e+03 -3.66802301e+04 -3.65389932e+04 10 -4.77553575e+04 -1.64457003e+04 4.26422754e+04 11 1.06774939e+05 3.69951794e+05 -6.78620749e+05 12 -7.00521048e+04 -6.23844350e+04 -2.24500065e+03 13 2.58317134e+04 9.77482498e+04 -8.39336206e+04 14 -5.99010597e+04 -6.10277919e+04 2.82510811e+03 15 -1.90705901e+02 -2.00866994e+04 -7.61748875e+03 16 -6.52110578e+04 1.24711755e+04 -8.59318096e+04 17 7.51010139e+05 -8.55769569e+05 -8.71902427e+05 18 -1.07879974e+05 -4.99858967e+05 5.59310191e+05 19 -1.71511934e+04 -1.97866510e+04 -4.89148033e+04 20 5.16465528e+04 9.95019701e+05 3.90653199e+05 21 -4.35830955e+04 -4.73975050e+04 -7.42883040e+04 22 1.81809871e+05 -2.07226113e+05 -8.15950443e+04 23 -6.78980178e+05 -1.12771244e+05 4.00274257e+05 24 -9.41191649e+04 1.42207401e+05 7.80594171e+04 25 -2.72835589e+05 6.50826598e+04 2.33217609e+05 26 4.19304050e+04 1.92847454e+04 4.80460901e+03 27 4.63544499e+03 6.54416211e+04 1.01683587e+05 28 -5.80691481e+02 -1.73099863e+05 1.08662661e+05 29 -1.18634706e+06 -2.78394930e+05 -7.79993366e+05 30 6.65959390e+04 4.24008226e+05 -2.10371913e+05 31 1.04657251e+06 1.47965500e+05 1.12558941e+06 32 4.48664927e+04 2.22705009e+03 -4.45259456e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = V (Configuration in file "config-F-V.xyz") ----------------------------------------------------------------------------------------------------- Energy = 107237.466618 Forces: 1 -6.75115378e+03 -1.35239836e+04 -8.89611799e+03 2 2.03012762e+04 7.22098131e+03 -2.71856194e+04 3 5.84725878e+02 -8.76006598e+03 1.47600574e+03 4 -2.16540977e+04 1.22143199e+04 3.14353932e+04 5 -6.30599745e+03 -4.22188126e+03 -9.65942869e+03 6 4.38394153e+03 4.78874793e+03 -4.08911490e+03 7 1.19313634e+04 -9.07338729e+03 6.82787310e+03 8 -1.11035097e+04 2.74848549e+03 -9.28338998e+03 9 -5.52845134e+03 -1.10292017e+04 -8.93182253e+03 10 1.04534156e+03 4.27935570e+03 -5.32375858e+03 11 -4.00468690e+03 -2.82451714e+04 -2.29418289e+04 12 -5.29824967e+03 1.53796986e+04 7.93160665e+03 13 -5.72991921e+04 -8.62825775e+03 -5.59101010e+04 14 4.58278471e+04 7.12426865e+04 -4.41457948e+04 15 2.63833501e+04 -7.83126905e+04 7.63365878e+04 16 -2.40806966e+04 2.75268625e+04 -2.62718601e+04 17 -1.02372429e+04 -2.09077519e+04 -1.56237857e+04 18 5.40370317e+04 2.15909055e+04 -7.68721205e+04 19 -2.16577785e+04 -3.21574594e+04 4.38427621e+04 20 -8.05227551e+04 2.19918279e+04 6.96765978e+04 21 2.34220292e+04 -1.39515886e+04 -3.76473647e+04 22 1.36398145e+04 -3.55084214e+03 2.55223034e+03 23 1.24340005e+04 -2.48300796e+03 1.08971269e+04 24 1.97293723e+04 1.95235445e+04 1.59354884e+04 25 -3.48334172e+03 -8.29464403e-01 1.75954287e+03 26 -4.74358225e+03 2.96622820e+04 2.09679309e+04 27 2.80936107e+03 -7.59001790e+03 3.39422873e+03 28 -6.20809387e+03 5.03203638e+03 1.36787376e+03 29 -9.66051230e+03 -1.18444366e+04 1.59770156e+04 30 3.91679046e+04 6.62195710e+03 3.16125759e+04 31 9.50098149e+02 2.05277710e+03 7.77787443e+03 32 1.89188413e+03 2.40410508e+03 3.01339357e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = V (Configuration in file "config-T-V.xyz") ----------------------------------------------------------------------------------------------------- Energy = 130244.428363 Forces: 1 -6.24756136e+03 -6.32558893e+03 -1.37361077e+04 2 1.87291699e+04 8.62865535e+03 -2.13515364e+04 3 7.78611724e+02 -3.01264931e+03 -1.94625116e+03 4 -2.11033622e+04 1.22170504e+04 3.13047286e+04 5 -8.79052913e+03 -3.61640790e+03 -2.06960041e+03 6 3.72021190e+03 5.08961190e+03 -2.06772439e+03 7 1.29175867e+04 -4.06806526e+03 6.54551649e+03 8 -1.10938176e+04 2.75135465e+03 -9.28527748e+03 9 1.82183695e+04 -2.85845746e+04 -1.46410490e+04 10 1.06528854e+03 5.45190195e+03 2.80098429e+01 11 -4.01603055e+03 -2.82590685e+04 -2.29468141e+04 12 4.26687019e+03 8.95621101e+03 1.68034927e+04 13 -5.73886345e+04 -8.88578781e+03 -5.49696873e+04 14 1.38873458e+04 8.49676689e+04 -4.14032082e+04 15 2.39124047e+04 -7.82962711e+04 7.54527426e+04 16 -2.58489327e+04 2.26301343e+04 -2.51436389e+04 17 -1.07820341e+04 -1.78573700e+04 -1.69106647e+04 18 5.40378522e+04 2.15902124e+04 -7.68698990e+04 19 -2.20896742e+04 -3.28499868e+04 4.05767060e+04 20 -8.03100732e+04 2.16779026e+04 6.85594452e+04 21 2.56568969e+04 -4.70339192e+03 -3.79095534e+04 22 4.67842987e+03 -1.15202040e+04 3.76916496e+03 23 2.93844973e+04 1.57990862e+04 7.42591455e+03 24 2.11180262e+04 2.08521276e+04 1.18989535e+04 25 1.39843638e+04 2.61454327e+03 -6.72655786e+01 26 -6.71505977e+03 1.92472301e+04 2.20240223e+04 27 2.31997198e+03 -9.49625582e+03 -7.46386064e+02 28 -6.41516806e+03 3.99609971e+03 1.45824676e+03 29 -9.66452284e+03 -1.18338577e+04 1.59854920e+04 30 3.18329359e+04 1.19521465e+04 3.24384979e+04 31 -2.47105163e+02 2.73889424e+03 6.64544655e+03 32 -9.79632770e+03 -2.18513514e+04 1.14828408e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = W (Configuration in file "config-F-W.xyz") ----------------------------------------------------------------------------------------------------- Energy = 350533.581802 Forces: 1 -8.56086581e+03 -5.89952968e+03 -6.77940857e+03 2 2.29644102e+05 -1.66548032e+05 -1.52961487e+05 3 -3.32876416e+04 -6.99868772e+04 3.23863916e+04 4 -2.09983523e+05 -1.84691819e+05 3.51984898e+05 5 4.90693173e+03 -2.04176227e+05 -2.54201221e+05 6 2.87896416e+04 4.49778582e+04 -3.67819082e+04 7 8.83056342e+04 -6.27705443e+04 8.74762929e+04 8 -3.59236251e+04 2.22653494e+05 1.97282256e+05 9 -1.00778908e+05 3.60391344e+05 -2.57350940e+05 10 8.85491255e+03 1.00397287e+04 -1.71825522e+04 11 4.03687265e+03 -1.40466924e+04 -2.55101840e+04 12 -2.28367284e+04 1.01409943e+04 6.38655740e+03 13 2.27324345e+04 1.93924939e+04 -1.66229259e+04 14 1.62035973e+03 1.11137801e+03 -2.30740450e+03 15 1.69438432e+04 -3.41164921e+04 -4.23450173e+04 16 6.10183943e+04 1.86814120e+04 -6.78635046e+04 17 -7.67894017e+04 -2.15120748e+04 -8.69932873e+04 18 -1.56737918e+04 -3.29633326e+04 6.08494582e+03 19 6.24301553e+04 -2.51014735e+03 8.87832682e+04 20 -4.21694532e+04 -1.34007786e+05 1.39768564e+05 21 -1.07653094e+04 -3.69051417e+04 -4.19594140e+04 22 2.83477473e+04 -5.85474933e+03 1.89629038e+04 23 2.22020056e+04 -8.68505462e+03 2.06168168e+04 24 1.18408988e+03 4.15936072e+04 3.50344947e+04 25 -4.03605713e+04 1.29037112e+05 -1.86822336e+05 26 -5.73987867e+04 2.76164523e+04 9.20820922e+04 27 6.81724205e+04 7.35764423e+03 6.30892395e+04 28 -1.20845084e+04 1.49856159e+04 3.46263347e+03 29 8.83927048e+02 2.69838216e+04 8.40367231e+03 30 8.06199944e+03 4.69074945e+04 3.32209645e+04 31 2.47243271e+04 -1.90610768e+04 7.57542557e+03 32 -1.62466838e+04 2.18651269e+04 3.08017462e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = W (Configuration in file "config-T-W.xyz") ----------------------------------------------------------------------------------------------------- Energy = 502267.408792 Forces: 1 -1.41760092e+04 3.37467721e+04 3.69801476e+04 2 2.30173551e+05 -1.64579921e+05 -1.48123780e+05 3 -1.94747515e+04 -2.84515576e+04 3.04008377e+04 4 -1.70490892e+05 -1.87638663e+05 3.66364601e+05 5 -2.41523220e+04 -1.91751275e+05 -2.06668962e+05 6 -9.59516847e+03 3.86221741e+04 -4.57498318e+04 7 8.78169663e+04 -5.39495322e+04 8.74218461e+04 8 -3.59277989e+04 2.23031328e+05 1.97319758e+05 9 -1.02201351e+05 3.61403905e+05 -2.31765832e+05 10 2.90127310e+04 -3.27747047e+03 8.06085227e+03 11 4.09205211e+03 -1.40450871e+04 -2.55248956e+04 12 -3.57872761e+04 -2.34892862e+04 1.44971847e+04 13 2.38041299e+04 1.63761522e+04 -7.35415816e+03 14 -1.18071462e+04 -6.94192216e+04 1.49071854e+05 15 -3.16612422e+03 -2.46115226e+04 -4.59756010e+04 16 6.07572415e+04 -1.14594257e+04 -8.17234599e+04 17 -6.33481873e+04 -4.39298081e+02 -1.00948221e+05 18 -1.56339784e+04 -3.29718269e+04 6.11188365e+03 19 8.71807397e+04 1.31944238e+04 5.58997877e+04 20 -7.40349548e+03 -1.38017406e+05 1.55706120e+05 21 -2.75078834e+04 3.66586280e+04 -3.20710490e+04 22 -9.70149761e+03 -1.69886321e+04 -1.29650173e+04 23 1.75589039e+03 1.13083863e+05 -1.08402434e+05 24 -1.99960031e+03 5.08920716e+04 1.53068510e+04 25 -1.98111056e+04 1.33525770e+05 -1.79243173e+05 26 -6.24085511e+04 1.66204260e+04 9.12874751e+04 27 7.37852575e+04 1.08418896e+03 2.58283579e+04 28 3.46381596e+04 -4.64694093e+04 -2.89345668e+04 29 8.49137020e+02 2.69833110e+04 8.40692489e+03 30 2.99747392e+04 1.30456479e+04 2.20639464e+04 31 2.23637078e+03 -5.74382749e+04 -2.82057607e+04 32 -3.14838275e+04 -1.32708505e+04 1.29283135e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Xe (Configuration in file "config-F-Xe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 313.546031227 Forces: 1 -1.56384724e+01 -5.95678820e+01 -7.71925199e+01 2 -1.81463536e+02 1.06776500e+02 -1.57005996e+01 3 -2.26655809e+02 -3.37833739e+01 -1.94703728e+02 4 -2.20580888e+01 4.83473020e+01 5.53201390e+01 5 1.63576276e+02 -1.44593625e+02 -8.58122285e+00 6 4.27170299e+01 -1.80849024e+01 -1.05190622e+01 7 1.70226635e+01 -1.92187822e+01 -4.06389811e+00 8 2.87264989e+01 5.66794556e+01 -8.93288599e-01 9 -2.51855707e+01 -3.00873395e+02 -2.26619523e+02 10 -2.10064581e-01 1.58902116e+00 -3.36106377e+00 11 5.63313748e+01 5.17467218e+00 -7.13751840e+01 12 1.83637433e+01 3.05920524e+02 2.19260417e+02 13 -1.50406850e+01 5.45767006e+01 -1.11833733e+01 14 4.75838976e+01 8.30914811e+01 -9.54094825e+01 15 2.32925664e+01 -1.07690696e+02 7.50561663e+01 16 -7.13408003e+01 2.66455122e+01 9.58594250e+00 17 -2.89313633e+01 -1.93412743e+01 2.77426679e+01 18 -2.20832217e+02 -3.29516276e+02 -5.68007190e+01 19 -5.89650646e+00 -3.14131377e+00 1.04935909e+01 20 -6.28010911e+00 -1.37141541e+00 2.17414273e+00 21 2.25745907e+02 -3.17470363e+01 1.90242286e+02 22 2.11011593e+01 8.65185860e+00 -1.72222327e+01 23 1.73345242e+00 -9.92617492e+00 8.44248820e+00 24 -2.02836381e+01 -3.78248091e+01 3.63327473e+01 25 -6.39509039e+01 1.66074855e+01 4.17118862e+01 26 7.29967628e+00 1.90362040e+01 5.97381874e+00 27 -5.90019737e+01 4.12446979e+01 1.42761805e+02 28 -5.49130263e+00 1.00011972e+01 9.35979252e+00 29 2.82720992e+02 2.96666139e+02 -6.61319102e+01 30 9.37675726e+00 7.19940689e+00 1.43902528e+01 31 2.48947746e+01 2.41255929e+01 5.86714731e+00 32 -2.22572838e+00 4.34720477e+00 5.04251721e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Xe (Configuration in file "config-T-Xe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 412.676996507 Forces: 1 -7.57867281e+00 -6.44766370e+01 -7.12719504e+01 2 -1.80752631e+02 1.18014732e+02 7.50611921e+00 3 -2.23877975e+02 -1.37913173e+01 -2.00946343e+02 4 -2.43270143e+00 5.93257674e+01 5.46536994e+01 5 1.72383699e+02 -1.39382691e+02 2.18647443e+00 6 4.61981103e+01 -2.71093458e+01 2.50928613e+01 7 -5.99712577e+00 -2.75617372e+01 -1.48668066e+00 8 2.87952901e+01 5.65976853e+01 -9.76555320e-01 9 1.66575256e+02 -4.00608119e+02 -2.50984243e+02 10 2.43660161e+00 -4.55469229e-01 2.65905440e+01 11 5.62517702e+01 5.20616087e+00 -7.14136899e+01 12 1.25755391e+02 3.18185888e+02 2.96221230e+02 13 -5.44845633e+00 6.40281345e+01 3.68096006e+01 14 -1.70320729e+02 1.78866956e+02 -1.82459065e+02 15 -5.98269246e+01 -1.22348533e+02 1.25910461e+02 16 -7.11089069e+01 2.42843248e+01 9.89859584e+00 17 -1.81147287e+01 -2.21732362e+01 2.78372964e+01 18 -2.20867593e+02 -3.29566436e+02 -5.67299169e+01 19 -1.58186201e+01 -8.41931284e+00 -2.45661704e+01 20 1.26209290e+01 4.69005474e+00 4.55581822e+00 21 2.21305240e+02 -2.20111984e+01 1.90691027e+02 22 -2.33765163e+00 1.18857737e+01 -2.55477105e+01 23 4.64621265e-01 -9.22513221e+00 8.78555649e+00 24 -2.26063691e+01 -4.87573119e+01 -9.82508653e+00 25 -5.87438340e+01 1.57126984e+01 4.32157278e+01 26 4.18066872e+00 -3.54008023e+00 1.18391242e+01 27 -7.91652351e+01 4.60930250e+01 1.12057107e+02 28 -4.37738118e+00 1.38418077e+01 -1.85218188e+01 29 2.82770274e+02 2.96723370e+02 -6.60953348e+01 30 1.12274522e+01 -9.55695438e-01 1.21418066e+01 31 9.59519186e+00 2.96616880e+01 -1.11205716e+01 32 8.81503998e+00 -2.73581356e+00 -4.04791243e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Y (Configuration in file "config-F-Y.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1065357.26611 Forces: 1 -1.64761838e+04 -1.91865093e+04 -1.55729324e+04 2 -1.69859047e+05 1.18650990e+05 -2.95934901e+04 3 6.72086343e+05 -7.01706900e+05 8.71559420e+04 4 -6.43446139e+05 6.40434388e+05 -2.21101466e+05 5 6.24478154e+04 -1.92996101e+05 -3.40096626e+04 6 5.71399323e+04 4.03572515e+05 -2.39735845e+05 7 5.35344727e+04 -3.68944356e+05 2.61981401e+05 8 9.23674805e+04 -1.09208969e+05 -3.40265002e+04 9 -1.23535221e+05 -7.20113028e+04 -8.41108932e+04 10 5.11753749e+04 1.25421178e+05 -6.08746611e+04 11 -2.57444001e+04 5.32910946e+04 2.65353132e+04 12 -5.48537553e+04 1.49545374e+04 -3.00465247e+04 13 -4.66477024e+04 3.57247965e+04 -1.39074252e+05 14 1.27578294e+04 5.12495394e+04 -6.18426932e+04 15 1.20948865e+05 -1.74845181e+04 1.16507989e+05 16 3.72477119e+04 3.06658678e+04 3.80742932e+04 17 -1.19387337e+05 -7.86246430e+04 7.17482404e+04 18 1.40733171e+06 -1.32754435e+06 -2.28561320e+05 19 -1.31242947e+04 -8.92934861e+04 2.53023426e+04 20 -1.69918450e+05 -4.89353400e+04 1.88014911e+05 21 -2.15955667e+05 -2.81586416e+05 -6.49602740e+03 22 2.99521759e+05 1.41474957e+05 -7.40106632e+04 23 7.25951511e+04 -4.57205590e+04 3.93063510e+04 24 5.33901689e+03 9.59083877e+04 8.04279448e+04 25 -1.39564980e+06 1.42114999e+06 1.68650429e+05 26 5.42111286e+04 4.71090291e+04 5.00170079e+04 27 1.43532732e+03 9.72703217e+03 5.48116791e+04 28 -1.25603270e+04 1.63886089e+04 9.67348462e+03 29 -2.08517522e+05 3.64880301e+03 -2.22730103e+05 30 8.67063355e+04 1.36839869e+05 -1.42386097e+05 31 4.48938295e+05 -2.99421149e+05 3.60821169e+05 32 -3.20108702e+05 3.06453009e+05 4.51446328e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Y (Configuration in file "config-T-Y.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1768324.00688 Forces: 1 -2.57273774e+03 1.37386555e+05 1.98817988e+05 2 -4.15111964e+05 4.75128705e+05 7.68608842e+05 3 6.80470754e+05 -6.50111495e+05 7.14141471e+04 4 -6.20250135e+05 6.46953153e+05 -2.12309161e+05 5 -1.39295944e+05 -3.45981965e+05 3.72260328e+05 6 8.68255311e+04 6.94719803e+05 1.44610102e+05 7 -1.63140447e+05 -1.00177621e+05 2.84540740e+05 8 9.23497573e+04 -1.09095305e+05 -3.39604211e+04 9 -3.33560477e+05 -1.36168101e+05 1.79079373e+05 10 5.95100497e+04 1.42743733e+05 2.24346016e+03 11 -2.52007460e+04 5.31893233e+04 2.70674219e+04 12 1.31869926e+05 -2.03845957e+05 2.60714316e+04 13 -4.33998031e+04 4.10351868e+04 -1.16417034e+05 14 -4.40922248e+04 6.45190940e+04 1.16010393e+05 15 8.96449921e+04 -4.42711268e+04 1.14320087e+05 16 1.06719607e+04 -3.63272411e+03 5.41054664e+04 17 -5.98136683e+04 4.50561299e+04 1.06517014e+05 18 1.40753098e+06 -1.32744852e+06 -2.28972580e+05 19 -3.86263482e+04 -4.63892913e+05 -5.38085346e+05 20 -1.30295976e+05 -1.34910380e+04 1.56538029e+05 21 -2.26240867e+05 -2.56846998e+05 -1.31445601e+04 22 2.76605078e+05 1.48327112e+05 -7.95481624e+04 23 2.32711747e+05 -2.84685872e+05 -5.48925811e+05 24 3.22316576e+05 3.08108029e+05 -4.37855619e+05 25 -1.38736129e+06 1.42081341e+06 1.66889859e+05 26 7.42379609e+04 -7.77079441e+03 6.54579565e+04 27 2.42774441e+05 -1.98114428e+04 -2.18668608e+05 28 6.82408126e+04 -1.10619302e+05 -2.56138754e+05 29 -2.08715481e+05 3.65048048e+03 -2.22835848e+05 30 9.74240629e+03 5.53652957e+04 -1.49961456e+05 31 3.76409210e+05 -4.24715865e+05 1.85766006e+05 32 -3.24234071e+05 2.65571033e+05 1.65047156e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Yb (Configuration in file "config-F-Yb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 59068.5923385 Forces: 1 1.46629014e+04 -7.36896403e+04 -7.29802436e+04 2 1.07440399e+04 7.70042341e+03 -8.34403317e+03 3 -8.82517076e+03 -5.08356650e+03 -7.39401015e+03 4 -2.83328281e+04 6.63245483e+04 7.81414296e+04 5 -8.88380741e+03 2.84246504e+02 -1.18267908e+04 6 4.19389214e+03 -1.84238330e+03 -4.87868484e+02 7 1.04713521e+04 -3.10698458e+03 8.92394640e+03 8 1.71701555e+04 -8.69101366e+03 -2.00913674e+03 9 -2.15532894e+03 -1.34569843e+03 -1.75133775e+03 10 -4.86986665e+02 2.37989677e+03 -1.60542601e+03 11 -1.20322685e+04 1.78809828e+04 -9.91318879e+03 12 -3.79833046e+03 2.66619816e+03 -3.34386957e+03 13 -3.31612769e+03 6.08813293e+02 -1.95252250e+03 14 1.43843939e+03 2.48534195e+04 -2.80672255e+04 15 1.43061483e+03 -2.33462920e+04 2.84303694e+04 16 8.61663269e+03 1.44302649e+04 -1.69172085e+04 17 -3.40053494e+03 -6.60861381e+03 -5.22309021e+03 18 9.63054182e+02 -8.52558438e+03 7.25981618e+03 19 2.79538849e+03 -2.26110926e+03 6.52589028e+03 20 -6.54863034e+03 4.16033868e+03 6.72531551e+03 21 8.91774096e+03 -3.40360156e+03 7.30636712e+03 22 2.81377017e+03 4.20847373e+03 -7.56149872e+03 23 -7.84522331e+02 -7.12296721e+03 5.43471628e+03 24 -9.79954780e+03 -1.05127054e+04 2.83100671e+03 25 -6.28697789e+03 3.60580914e+02 5.82633377e+02 26 -1.87454134e+03 3.35115392e+03 5.56236959e+03 27 1.50149745e+04 -1.73025226e+04 4.87847860e+03 28 -1.91700790e+04 1.76499792e+04 2.98735414e+03 29 -1.99853686e+03 -1.24926754e+04 3.40207254e+03 30 9.27649205e+03 4.96394638e+03 -4.12042734e+03 31 1.25488484e+04 7.95348317e+03 5.89118007e+03 32 -3.36407769e+03 5.55860867e+03 8.61493202e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Yb (Configuration in file "config-T-Yb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 78780.475946 Forces: 1 1.48567878e+04 -7.37026802e+04 -7.20374612e+04 2 1.08249838e+04 7.27019807e+03 -7.46873654e+03 3 -9.24800665e+03 -3.41316795e+03 -7.59309611e+03 4 -2.72604663e+04 6.65595702e+04 7.82585157e+04 5 -8.75878662e+03 5.37327893e+02 -1.15505583e+04 6 3.80402130e+03 -2.55588581e+03 1.08921555e+03 7 9.39680859e+03 -2.21552638e+03 9.07230769e+03 8 1.71693545e+04 -8.68941199e+03 -2.00918980e+03 9 4.65842848e+04 -3.23948496e+04 -1.99237277e+03 10 1.02933949e+02 3.16718610e+03 3.86276204e+02 11 -1.20280009e+04 1.78790802e+04 -9.91079407e+03 12 1.45297037e+03 5.10812722e+03 -2.69721454e+03 13 -4.44148229e+03 1.03902214e+03 1.48416575e+03 14 -4.98652946e+04 5.21766505e+04 -2.14728069e+04 15 -5.43582226e+03 -2.74643935e+04 2.80999836e+04 16 8.96473553e+03 1.14347448e+04 -1.75266203e+04 17 -4.73759048e+03 -6.70980194e+02 -4.80783925e+03 18 1.06669833e+03 -8.51035146e+03 7.24757659e+03 19 2.64932395e+03 -1.28726409e+03 6.19027232e+03 20 4.57987873e+03 5.03077829e+03 1.32255016e+04 21 8.70430904e+03 -3.24550018e+02 7.40453483e+03 22 -6.90675570e+03 5.20656128e+03 -1.47137445e+04 23 -1.85926594e+03 -5.75883790e+03 6.86313544e+03 24 -1.01272373e+04 -1.09666092e+04 1.79273908e+03 25 -3.80358165e+03 9.73734378e+02 9.03718996e+02 26 4.08443878e+02 -1.86933717e+03 5.57888883e+03 27 1.66055274e+04 -1.87476418e+04 -2.01632686e+02 28 -1.79541333e+04 2.06321574e+04 -3.67430831e+03 29 -2.00867369e+03 -1.25073826e+04 3.35687011e+03 30 8.37912594e+03 2.64940526e+03 -5.04540863e+03 31 1.32653961e+04 8.22639192e+03 2.98806905e+03 32 -4.38048635e+03 3.18793427e+03 8.76001262e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Zn (Configuration in file "config-F-Zn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 323.279927294 Forces: 1 -5.15245605e+01 -1.00694727e+01 -5.29044980e+01 2 2.88712650e+01 -1.11629601e+00 -2.98620866e+01 3 3.72984747e+01 -3.34159182e+01 4.90770741e+01 4 -2.04433489e+02 -2.96936572e+02 1.24967898e+02 5 -8.33110329e+01 -2.04456487e+01 -1.04225170e+02 6 2.21383343e+01 -1.05764673e+02 -1.05235723e+02 7 9.40298682e+01 8.31197753e+00 9.99270820e+01 8 -1.68532597e+01 -9.31976384e+01 -8.04285992e+01 9 -5.09571791e+01 8.16941950e+01 -1.26009400e+02 10 4.99204311e-01 2.52474047e+01 -2.09753845e+01 11 2.15196727e+02 2.23337164e+02 2.13214479e+01 12 -1.89330931e+01 2.62305893e+01 -2.49007307e+01 13 -2.27153689e+02 -1.04371963e+02 -1.07942690e+02 14 1.44243666e+02 1.34730618e+02 -4.73340934e+01 15 1.47232155e+02 4.62252242e+01 1.22168695e+02 16 -4.93203530e+01 9.56054445e+01 6.94088987e+00 17 -1.25113943e+02 -1.02484137e+02 -7.39931523e+00 18 1.14872378e+02 9.30845554e+01 -1.94254762e+01 19 -8.22971799e+00 -2.22823696e+01 2.68428984e+01 20 -5.14427161e+00 1.86258943e+01 2.63812849e+01 21 5.18586287e+00 -1.45339642e+01 -1.62941199e+00 22 1.16014899e+02 -8.60471294e+01 5.54006174e+01 23 1.90351391e+00 1.25318675e-01 2.05437952e+00 24 3.11714882e+01 -2.90053164e+01 1.70622371e+01 25 -8.02660177e+01 -9.41317697e+01 1.81194440e+01 26 6.87591629e+01 8.00740510e+01 -3.09722355e+01 27 -1.46253973e+02 -1.47015037e+02 3.66888485e+01 28 -1.20356281e+01 1.74566850e+01 1.91433420e+01 29 -1.27392140e+02 1.42129766e+02 9.60629524e+01 30 3.43545194e+01 6.50694934e+01 -7.81497968e+01 31 3.46205003e+01 -8.12564428e+01 1.10163980e+02 32 1.10530328e+02 1.84125966e+02 5.07153910e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Zn (Configuration in file "config-T-Zn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 322.587107291 Forces: 1 -5.35226125e+01 -2.73093415e+01 -3.17810267e+01 2 3.27957092e+01 2.13706066e+00 -1.68550720e+01 3 3.72495566e+01 -2.25893490e+01 5.42317094e+01 4 -2.04309355e+02 -2.97415337e+02 1.24725747e+02 5 -1.16756782e+02 -4.66783547e+00 -6.52082429e+01 6 3.16898844e+00 -1.16363321e+02 -1.03957155e+02 7 9.60278342e+01 1.22279927e+01 9.98474897e+01 8 -1.66576956e+01 -9.35905660e+01 -8.06411251e+01 9 -3.43105962e+01 1.20156840e+02 -9.12204632e+01 10 2.07078494e+00 1.41516837e+01 -2.39813741e+01 11 2.14832716e+02 2.23601199e+02 2.08549688e+01 12 -1.73546070e+01 2.55522094e+01 -2.64490905e+01 13 -2.26521976e+02 -1.04628555e+02 -1.04895423e+02 14 1.53926537e+02 1.28829522e+02 -2.41787115e+01 15 1.44868910e+02 4.69261390e+01 1.23804153e+02 16 -5.06016104e+01 8.86132173e+01 6.58357111e+00 17 -1.23647642e+02 -1.04447677e+02 -6.92699391e+00 18 1.14522686e+02 9.27260711e+01 -1.90776046e+01 19 -6.92414994e+00 -2.43250699e+01 1.95568101e+01 20 -8.37455792e+00 7.50132795e+00 -3.49833376e+01 21 8.87321119e+00 1.60457166e+00 -5.70295535e+00 22 1.14915390e+02 -8.47104688e+01 5.52647003e+01 23 3.19144881e+01 8.63837818e+00 -3.71546882e+01 24 3.28025610e+01 -2.90674830e+01 1.52204774e+01 25 -7.83763422e+01 -9.49630173e+01 1.81764834e+01 26 6.31910116e+01 7.47075709e+01 -3.08099470e+01 27 -1.47151526e+02 -1.45865899e+02 3.40790673e+01 28 -1.20850203e+01 1.85016689e+01 1.69973952e+01 29 -1.27103711e+02 1.42370010e+02 9.61670104e+01 30 3.15936655e+01 6.42683614e+01 -7.61249788e+01 31 3.42984196e+01 -9.26925941e+01 8.56651652e+01 32 1.06645715e+02 1.70122691e+02 8.77344097e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Zr (Configuration in file "config-F-Zr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 559973.601296 Forces: 1 -5.75072303e+05 -3.63263280e+05 -9.90585088e+03 2 5.49225188e+05 3.97162687e+05 -6.53064149e+04 3 -3.81760052e+04 -7.82676476e+04 1.06502907e+05 4 -2.03169832e+05 -1.30967545e+05 -3.67967734e+04 5 2.03147475e+04 -1.94379846e+04 -6.89758541e+04 6 2.55450714e+04 3.28221548e+04 -1.55209800e+04 7 2.24101716e+04 -2.09155004e+04 2.94875518e+04 8 1.33579865e+05 -7.56468252e+04 -1.16815713e+04 9 -1.44321327e+04 1.96479220e+04 -1.29768032e+04 10 -3.60401230e+05 4.07925342e+05 -7.42456293e+04 11 1.34214234e+05 1.63846428e+05 -8.48554656e+04 12 -3.64403970e+04 4.64937496e+04 -2.58348076e+04 13 2.94975795e+05 -4.22728418e+05 -1.02475983e+05 14 4.96591512e+03 3.96134371e+03 -4.68950435e+03 15 1.80238956e+04 -7.28213947e+04 -4.79291723e+04 16 7.80140348e+04 5.84407622e+04 7.75606643e+04 17 -3.65593606e+04 -4.29212209e+04 -6.56805014e+03 18 8.20202061e+04 3.55579626e+04 -8.82666862e+04 19 7.88774654e+04 -1.73348407e+05 7.97749710e+04 20 -1.24481176e+05 1.04151961e+05 7.70790051e+04 21 -2.44517759e+04 -3.21779007e+04 -1.54141773e+04 22 2.60278577e+04 5.50679870e+04 -6.70789405e+04 23 1.23635438e+04 -5.78627349e+04 5.02863772e+04 24 5.16730402e+04 -6.10630060e+04 3.99550330e+04 25 -9.76782526e+04 -2.21973917e+04 4.86715845e+04 26 -1.29717251e+05 1.75692086e+05 4.81410403e+03 27 -1.84749087e+05 1.84759097e+04 2.04513667e+05 28 -3.11166284e+04 5.85544553e+04 5.77172367e+04 29 2.79917678e+05 -1.29502843e+05 -1.44663691e+05 30 1.75126336e+04 7.91414986e+04 5.23060441e+04 31 1.05641895e+04 2.19009650e+04 2.50401157e+04 32 1.62198980e+04 2.42788858e+04 2.94770936e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Zr (Configuration in file "config-T-Zr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 757381.453181 Forces: 1 -5.46129098e+05 -4.08937809e+05 3.30081511e+04 2 5.78767313e+05 4.27732472e+05 7.40701142e+04 3 -4.03778048e+04 -5.83362443e+04 1.13197095e+05 4 -1.80956431e+05 -1.38121571e+05 -3.91235655e+04 5 1.03318135e+04 -7.55164098e+03 -6.00984230e+04 6 -6.93540646e+04 -4.62415158e+04 8.81571524e+04 7 2.02997990e+04 8.91430838e+04 1.16760844e+05 8 1.33570192e+05 -7.56473673e+04 -1.15150742e+04 9 1.11256691e+05 1.69628711e+05 2.27273167e+05 10 -3.64640565e+05 3.92407051e+05 -7.71349290e+04 11 1.34357475e+05 1.63835641e+05 -8.48581962e+04 12 -2.43728440e+04 4.51954394e+04 -2.94614635e+04 13 2.97382965e+05 -4.18010159e+05 -8.49365032e+04 14 6.18610539e+03 -1.12822164e+05 -9.68398207e+04 15 -2.49004162e+03 -6.56864589e+04 -4.80442007e+04 16 8.00900124e+04 5.14257856e+04 7.88430427e+04 17 6.05623570e+03 -5.13164364e+04 -2.41026468e+04 18 8.24412650e+04 3.56137491e+04 -8.84279998e+04 19 9.17536671e+04 -2.21918660e+05 -2.48369317e+04 20 -4.58299659e+04 3.17269034e+03 -1.46812232e+05 21 -2.44191325e+04 -2.48928792e+04 -1.80535054e+04 22 -4.84972762e+03 7.06009953e+04 -5.96875822e+04 23 -1.35323266e+04 -4.23019159e+04 5.83240539e+04 24 5.74948357e+04 -5.68884325e+04 1.78366281e+04 25 -9.29839333e+04 -2.19701896e+04 4.92203401e+04 26 -1.29552967e+05 1.71506890e+05 4.78384484e+03 27 -1.88156734e+05 1.72600465e+04 1.94360767e+05 28 -1.30403592e+04 4.67174603e+04 6.19253717e+04 29 2.79918551e+05 -1.29519779e+05 -1.44696556e+05 30 1.67851391e+03 6.27664955e+04 5.65190031e+04 31 -1.64166555e+05 1.16162448e+05 -1.56758894e+05 32 1.32671142e+04 1.69942645e+04 2.11089487e+04 MIXED STRUCTURE (pbc=False)-- 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 (Configuration in file "config-F-AcAgAlAmArAsAtAuBBaBeBhBiBkBrCCaCdCeCfClCmCnCoCrCsCuDbDsDyErEsEuFFeFlFmFrGaGdGeHHeHfHgHoHsIInIrKKrLaLiLrLuLvMcMdMgMnMoMtNNaNbNdNeNhNiNoNpOOgOsPPaPbPdPmPoPrPtPuRaRbReRfRgRhRnRuSSbScSeSgSiSmSnSrTaTbTcTeThTiTlTmTsUVWXeYYbZnZr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2602707.48908 Forces: 1 -1.30654617e+00 -2.46490497e+00 -2.28090434e+00 2 -4.17057138e+03 1.77164417e+02 -6.96714230e+03 3 -1.11608459e+04 -8.13733804e+03 -1.06615791e+04 4 -1.32418626e+04 -7.80719345e+04 -3.90162705e+04 5 1.19699892e+03 -1.98946707e+03 -2.01348657e+03 6 -1.59398102e+03 -1.66572454e+03 1.15171827e+02 7 2.54689278e+03 -5.48445978e+03 -5.37663353e+03 8 1.30356593e+05 -2.15380852e+05 -2.25771645e+05 9 -1.38162841e+04 -3.06385697e+04 1.07761271e+03 10 1.85707734e+05 -1.04537972e+05 -1.03109566e+05 11 -1.01445864e+05 -2.67057954e+04 1.17804909e+05 12 1.29091487e+04 -4.76351676e+04 7.55050099e+04 13 9.05820170e+04 -1.13670827e+05 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-2.90588008e+03 9.91696088e+02 4.10825208e+01 252 2.97804548e+03 4.98449920e+03 3.16152120e+03 253 -2.07537970e+05 4.30942611e+04 2.18607233e+05 254 7.72646161e+02 2.21264965e+03 3.71774049e+02 255 8.10374459e+02 1.64702409e+03 1.29573561e+03 256 1.12370222e+03 2.34610189e+03 1.20612028e+03 MIXED STRUCTURE (pbc=True)-- 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 (Configuration in file "config-T-AcAgAlAmArAsAtAuBBaBeBhBiBkBrCCaCdCeCfClCmCnCoCrCsCuDbDsDyErEsEuFFeFlFmFrGaGdGeHHeHfHgHoHsIInIrKKrLaLiLrLuLvMcMdMgMnMoMtNNaNbNdNeNhNiNoNpOOgOsPPaPbPdPmPoPrPtPuRaRbReRfRgRhRnRuSSbScSeSgSiSmSnSrTaTbTcTeThTiTlTmTsUVWXeYYbZnZr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 3139928.81476 Forces: 1 -1.27820460e+01 3.29813817e+01 -2.53543978e+01 2 -4.12964717e+03 1.15611626e+03 -2.91915837e+03 3 5.53497859e+03 1.25564282e+04 -1.23924525e+04 4 -1.28497198e+04 -7.81203586e+04 -3.90558768e+04 5 2.17471755e+03 -2.27610674e+02 -2.14566587e+03 6 -1.57970407e+03 -1.74194532e+03 1.94935917e+02 7 2.82465178e+03 -1.91154004e+03 -3.57900036e+03 8 1.30344179e+05 -2.15386595e+05 -2.25749534e+05 9 -1.66921542e+04 -3.00145998e+04 6.36098218e+03 10 2.04262841e+05 -2.29865681e+05 8.04235963e+04 11 -1.01418587e+05 -2.54143532e+04 1.17116699e+05 12 1.29099838e+04 -4.76407175e+04 7.55036097e+04 13 9.13075917e+04 -1.15097900e+05 -1.90010633e+05 14 1.21952751e+04 5.07859840e+03 7.74432567e+03 15 2.16992872e+04 -8.65067621e+03 1.18122636e+04 16 4.02197575e+04 9.51023521e+04 7.93496848e+04 17 -2.08277170e+04 -8.68995570e+02 1.98512684e+04 18 1.86453429e+03 -8.94843031e+03 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1.52518352e+03 1.50654542e+03 1.30380743e+03 ================================================================================ VALGRIND OUTPUT ================================================================================ ==15343== Memcheck, a memory error detector ==15343== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==15343== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==15343== Command: python runner2.py LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==15343== ==15343== Syscall param sched_getaffinity(mask) points to unaddressable byte(s) ==15343== at 0x4F3FF2F: sched_getaffinity@@GLIBC_2.3.4 (sched_getaffinity.c:36) ==15343== by 0x705438B: get_num_procs (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==15343== by 0x705447C: blas_get_cpu_number (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==15343== by 0x6E2C077: gotoblas_init (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==15343== by 0x4010732: call_init (dl-init.c:72) ==15343== by 0x4010732: _dl_init (dl-init.c:119) ==15343== by 0x40151FE: dl_open_worker (dl-open.c:522) ==15343== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==15343== by 0x40147C9: _dl_open (dl-open.c:605) ==15343== by 0x544CF95: dlopen_doit (dlopen.c:66) ==15343== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==15343== by 0x4FA336E: _dl_catch_error (dl-error-skeleton.c:215) ==15343== by 0x544D734: _dlerror_run (dlerror.c:162) ==15343== Address 0x0 is not stack'd, malloc'd or (recently) free'd ==15343== ==15343== ==15343== HEAP SUMMARY: ==15343== in use at exit: 568,164,465 bytes in 38,240 blocks ==15343== total heap usage: 17,094,083 allocs, 17,055,843 frees, 2,686,814,812 bytes allocated ==15343== ==15343== LEAK SUMMARY: ==15343== definitely lost: 0 bytes in 0 blocks ==15343== indirectly lost: 0 bytes in 0 blocks ==15343== possibly lost: 183,279 bytes in 113 blocks ==15343== still reachable: 567,981,186 bytes in 38,127 blocks ==15343== suppressed: 0 bytes in 0 blocks ==15343== Rerun with --leak-check=full to see details of leaked memory ==15343== ==15343== For counts of detected and suppressed errors, rerun with: -v ==15343== ERROR SUMMARY: 1 errors from 1 contexts (suppressed: 3944 from 181) ================================================================================ To pass this verification check the number of bytes that are "definitely lost" or "indirectly lost" must be zero. NOTE that Valgrind will typically report non-zero "possibly lost" bytes due to Python's internal memory allocation and garbage collection that it does not monitor. Full Valgrind output written to auxiliary file "valgrind.out" Grade: P Comment: No memory leak detected.