!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : LennardJones612_UniversalShifted__MO_959249795837_002 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 Fm Fr Ga Gd Ge H He Hf Hg Ho Hs I In Ir K Kr La Li Lr Lu Md Mg Mn Mo Mt N Na Nb Nd Ne Ni No Np O 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 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 = 56.835476955 Forces: 1 -4.93968811e-01 -3.33434915e-01 -2.91379154e-01 2 -3.74057443e+01 3.37844916e+01 -7.91661051e+00 3 2.58833054e+01 5.18546594e-01 -3.15344461e+01 4 -1.17935900e+01 -1.06319904e+01 -3.72079579e+00 5 3.37213337e+01 -3.61578483e+01 2.79012218e+00 6 4.00797512e+00 2.97996715e+00 -2.69805795e+00 7 2.41457327e+00 -2.85272666e+00 1.98074076e+00 8 -1.28048845e+00 -2.61715416e+00 -9.21905270e-01 9 -4.73255276e-02 8.84460601e-01 -4.59121182e+00 10 3.88557386e+00 1.17018294e+00 -4.12814645e+00 11 4.56704175e+01 2.16265313e+01 -5.38334622e+01 12 -4.53094557e+00 1.98206457e+00 4.56436679e+00 13 -3.46479144e+00 -8.93110427e+01 -6.31452530e+01 14 1.63488432e+01 1.21460792e+01 -6.08246426e+00 15 1.14136565e+01 1.27178770e+00 -6.25874356e+00 16 -1.42277706e+01 7.77882519e+01 6.61851471e+01 17 -2.64174422e+01 -5.58104301e+00 3.09399392e+01 18 -1.81317677e-01 -5.97828516e+01 -2.47189558e+01 19 -7.02835400e+00 -2.50192770e+00 7.01215322e+00 20 -3.54709185e-01 6.47137136e-01 1.40514011e+00 21 3.21260210e+00 -5.65466743e+00 -1.03516176e+01 22 3.07449875e+00 7.02035090e-01 -1.43683442e+00 23 1.85789162e+00 -3.31764408e+00 2.38705829e+00 24 2.90160832e+00 7.03864472e+00 6.14337200e+00 25 -4.79857310e+01 2.64795816e+00 4.46643394e+01 26 -1.03656489e+01 5.71918964e-01 -1.21485245e+01 27 2.95315163e+00 4.15305283e+01 4.43520417e+01 28 4.55136973e-03 8.42751810e-02 5.59756576e-02 29 -2.20934078e+00 7.51211890e+00 7.30981174e+00 30 8.11106769e+00 1.37723570e+00 -7.23734992e+00 31 6.21135454e-01 -1.10254424e+00 9.41325259e-01 32 1.70498283e+00 3.58065950e+00 2.02842251e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cn (Configuration in file "config-T-Cn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 78.6402935847 Forces: 1 -1.35402346e+01 1.46156886e+01 2.58419261e+00 2 -3.94652772e+01 4.33567632e+01 3.68762517e+00 3 2.58363737e+01 4.15006073e-01 -3.16037712e+01 4 7.43005022e-01 -1.66365797e+01 -3.07056842e+00 5 3.68547730e+01 -3.56808874e+01 8.07271780e+00 6 -1.00662650e+00 1.85221992e+00 -5.46912368e+00 7 4.55235360e+00 2.71555374e+00 4.17243274e+00 8 -1.18930133e+00 -2.72616529e+00 -9.67966685e-01 9 2.52781484e+00 1.53650000e+00 -2.11891874e+00 10 1.41333258e+01 -2.39527988e+01 6.23533444e+00 11 4.55595160e+01 2.16641994e+01 -5.38547471e+01 12 -2.83198263e+00 -5.16523809e-01 7.46389707e+00 13 -3.79930218e+00 -8.92820285e+01 -6.26872800e+01 14 1.43320016e+01 1.61447116e+01 -2.60471359e-01 15 1.06819718e+00 8.29491703e+00 -5.12955271e+00 16 -1.69425751e+01 7.45725056e+01 6.62818976e+01 17 -2.54308050e+01 -5.78598732e+00 3.02904603e+01 18 -2.41786578e-01 -5.98313854e+01 -2.46254853e+01 19 -1.12432004e+01 5.03628223e+00 -1.38401083e+01 20 4.84792084e+00 2.72826435e+00 2.32155933e+00 21 2.13453736e+01 7.08421959e+01 -2.35362062e+01 22 -2.12003940e+00 6.61966111e-01 -4.48713866e+00 23 2.01245884e+00 -1.19582261e+00 2.25378437e+00 24 5.63268567e+00 8.22086669e+00 1.06249290e+00 25 -4.49777324e+01 3.40379733e+00 4.60220130e+01 26 -3.61548682e+01 -4.86953764e+01 -2.29076813e+01 27 2.99127297e+00 4.16059615e+01 4.43681806e+01 28 -4.49506748e-01 -1.22203488e+00 -2.89929438e+00 29 -2.11929408e+00 7.55449620e+00 7.35041292e+00 30 1.03583053e+01 -2.23785837e+00 -8.03708910e+00 31 -1.39811020e+00 -8.12195728e+00 -8.96201138e+00 32 1.01152646e+01 -2.93364898e+01 4.22904135e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Co (Configuration in file "config-F-Co.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1523.45090763 Forces: 1 -1.36655030e+02 -1.38243125e+02 3.24195412e+00 2 -3.27430894e+02 5.85817687e+01 -1.36097197e+02 3 -7.38853311e+02 -4.03777660e+02 -9.55775214e+02 4 -2.01455177e+02 -2.78976483e+02 1.75283274e+02 5 2.03281974e+02 -3.15638922e+02 -3.36272201e+01 6 3.11318568e+02 9.20380929e+01 -3.70335675e+02 7 2.12206143e+02 -3.41372029e+02 1.39673489e+02 8 -3.16526265e+02 -1.10362186e+02 5.69673390e+02 9 -2.26948711e+01 1.69654170e+02 -2.39261348e+02 10 -1.99602068e+01 3.40807000e+01 -7.44360381e+00 11 6.67376167e+02 3.96696065e+02 -1.38949692e+03 12 -1.79684473e+02 7.96439174e+02 -7.85407234e+02 13 1.40123668e+02 6.63372259e+02 -3.33443534e+02 14 7.29222876e+01 3.74368255e+01 -1.59139284e+02 15 6.37191173e+02 -4.49822728e+02 -2.89075357e+02 16 -4.82461845e+02 5.45840946e+02 -1.74178750e+01 17 -2.94531931e+02 -2.26804608e+01 -1.07972124e+02 18 2.74157872e+02 -8.82183622e+02 5.45358681e+02 19 1.41441344e+02 -5.96072887e+01 2.26136084e+02 20 -3.03970256e+02 -2.87575250e+02 1.82707703e+02 21 6.91748410e+02 -3.56017480e+00 4.17320271e+02 22 1.93014019e+02 -2.43581823e+02 -2.89759149e+02 23 1.57963245e+02 -1.68523569e+02 3.22202329e+01 24 -1.18749536e+02 4.17810080e+02 5.46223200e+02 25 -8.47157479e+02 -2.97931045e+02 1.01337149e+03 26 -8.20068906e+01 1.74221936e+02 -2.15949448e+02 27 4.64490966e+02 3.19357436e+02 5.17125256e+02 28 -6.56711706e+01 4.49207394e+01 4.43899905e+01 29 -4.06912069e+02 -1.72362202e+02 2.56641848e+02 30 1.13459053e+02 1.54927595e+02 7.49713314e+01 31 6.26286038e+01 2.42152678e+02 3.97972162e+02 32 2.01397910e+02 2.86681026e+01 1.87890829e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Co (Configuration in file "config-T-Co.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2748.22278121 Forces: 1 -8.87068653e+02 2.91933583e+02 1.30464998e+03 2 -6.47961260e+01 2.23272523e+02 3.15714564e+02 3 -7.00558705e+02 2.52660732e+01 -1.52781916e+03 4 1.46314943e+02 -1.88886031e+02 3.19651855e+02 5 2.25666717e+02 -2.29703419e+02 1.40665380e+02 6 2.63865777e+01 1.26341266e+01 -5.18892654e+02 7 1.57384251e+02 -3.58186435e+02 1.46373736e+02 8 -3.13692359e+02 -1.13263231e+02 5.66365146e+02 9 -3.30085695e+02 1.89524674e+03 2.07413514e+03 10 -1.60971703e+02 -1.08249303e+02 4.21814436e+02 11 6.63267616e+02 3.98690052e+02 -1.39111202e+03 12 2.20778267e+02 8.45231366e+02 -1.12774210e+03 13 1.38347411e+02 6.65961664e+02 -3.19101201e+02 14 8.00463442e+01 -2.92808513e+02 2.30305045e+02 15 4.95314598e+02 -4.88198390e+02 -3.06118989e+02 16 -4.83977044e+02 4.42444168e+02 -1.16151114e+01 17 -5.98936701e+02 3.75169694e+02 -1.67443984e+02 18 2.70645294e+02 -8.84098429e+02 5.48983200e+02 19 9.37925614e+02 3.91398109e+02 -4.50018988e+02 20 -1.63442538e+02 -1.84804429e+03 -2.34425703e+03 21 8.09354762e+02 1.38006148e+02 3.92658488e+02 22 1.37121014e+02 -2.39007287e+02 -2.45517343e+02 23 3.19817147e+01 2.69962039e+02 -2.89922385e+02 24 -6.58438335e+01 4.60929750e+02 4.11666176e+02 25 -5.87261170e+02 -4.77394990e+02 1.00374132e+03 26 1.67006189e+02 -1.15463098e+03 -1.73107140e+02 27 4.62284436e+02 2.60975626e+02 3.93406909e+02 28 -1.23694754e+02 -6.31745840e+02 -2.93492816e+02 29 -4.03573879e+02 -1.69349038e+02 2.57997457e+02 30 -5.06769676e+02 2.83928465e+02 3.76646861e+02 31 4.89119091e+01 2.41703568e+02 3.79506373e+02 32 3.71935179e+02 -3.91875231e+01 -1.18121155e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cr (Configuration in file "config-F-Cr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 10923.5825129 Forces: 1 -4.39783220e+01 -1.85565286e+02 -2.28851109e+02 2 -4.04224106e+03 -4.44985011e+03 -1.49929439e+03 3 1.05058440e+02 -2.47733953e+03 -2.87331390e+03 4 -3.11700466e+02 2.68651482e+02 2.42177457e+01 5 -2.27228979e+03 -7.53639965e+02 -3.57355272e+03 6 1.29330886e+03 1.88898675e+03 -1.24882277e+03 7 2.25976559e+03 -2.47236237e+03 3.74563263e+03 8 2.03470768e+03 3.17372801e+03 1.16278709e+02 9 -4.78378666e+02 -2.82696105e+01 -4.43850003e+02 10 -1.02577982e+03 3.08710963e+03 -2.15487502e+03 11 -3.44884953e+03 -1.81621010e+03 5.39090709e+03 12 -7.71686449e+02 4.08481191e+03 -3.01758502e+03 13 8.72042424e+03 1.17294846e+03 -3.77637368e+03 14 8.56647053e+01 8.25489517e+01 -1.38955980e+02 15 4.72741497e+03 -5.31479951e+03 -1.35162602e+03 16 -5.05770735e+03 5.86416799e+03 -7.99985440e+02 17 -3.18579726e+03 -1.84720846e+03 1.50178777e+03 18 -1.49756921e+02 2.80806086e+03 -8.98148251e+02 19 -3.23271846e+02 -2.04963503e+03 2.35166624e+03 20 -1.65599239e+03 1.10452617e+03 1.22944922e+03 21 1.54758456e+03 -1.64541607e+03 -1.02902780e+03 22 5.59138846e+02 1.08147515e+03 -1.18812773e+03 23 2.00057861e+02 -1.25948944e+03 1.26411276e+03 24 1.78110231e+02 5.68463330e+02 1.50972331e+03 25 -1.29843093e+03 -3.10621158e+03 3.35362853e+03 26 -1.09667344e+03 3.53904215e+02 -1.44601768e+03 27 4.10708832e+03 -4.64320770e+03 9.84826289e+02 28 -4.45393044e+03 4.32220307e+03 -2.01222279e+02 29 -5.38829446e+02 4.58517093e+02 1.32866277e+02 30 2.46326244e+03 1.03364200e+03 2.25886687e+03 31 2.74757530e+02 2.73566819e+01 3.66025467e+02 32 1.59894985e+03 6.68103026e+02 1.63964087e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cr (Configuration in file "config-T-Cr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 17954.1685951 Forces: 1 -4.88851451e+01 7.88721755e+00 4.66784751e+02 2 -4.13527741e+03 -5.02303534e+03 -6.03856793e+02 3 1.32365663e+02 -2.38281343e+03 -2.86782591e+03 4 1.63721686e+04 -1.33096569e+03 1.66365420e+04 5 -2.21675002e+03 -1.69652710e+03 -1.76588403e+03 6 -1.50001190e+04 3.70499615e+03 -1.78487015e+04 7 1.64853956e+03 -2.73657808e+03 3.72818032e+03 8 2.03771973e+03 3.16783641e+03 1.12416158e+02 9 -1.67248611e+03 -5.58297296e+02 1.86188875e+03 10 -7.44587113e+02 3.67174360e+03 -8.89534469e+02 11 -3.45222946e+03 -1.81016260e+03 5.38800125e+03 12 -6.54375256e+02 3.80170191e+03 -3.20427388e+03 13 8.82080286e+03 1.18765907e+03 -3.60767196e+03 14 9.09947755e+00 2.19467365e+02 7.63237388e+02 15 4.36567765e+03 -5.32373324e+03 -1.51571916e+03 16 -5.10962006e+03 5.72383142e+03 -7.96991906e+02 17 -2.97143612e+03 -1.64270566e+03 1.53768288e+03 18 -1.53173814e+02 2.80285680e+03 -8.92968233e+02 19 -5.26556276e+02 -1.32279839e+03 2.01324748e+03 20 1.00189359e+04 2.92324287e+03 6.85572617e+03 21 1.60186755e+03 -1.08197581e+03 -1.39699837e+03 22 -8.65573620e+03 2.00443711e+03 -7.58021799e+03 23 -2.59592467e+03 -3.54072470e+03 1.57217796e+03 24 1.06250999e+02 1.71181527e+03 -3.90916685e+02 25 2.07037532e+02 -4.10066282e+03 3.41581596e+03 26 -1.04041223e+03 8.94690756e+01 -1.48499322e+03 27 5.20177510e+03 -4.50553648e+03 -2.24827988e+03 28 -3.89328394e+03 4.87299069e+03 -1.07124746e+03 29 -5.34564989e+02 4.59966433e+02 1.38021565e+02 30 1.09614453e+03 1.91910450e+03 2.43202168e+03 31 -3.12765482e+02 -8.82907798e+02 -3.87989150e+02 32 2.09979813e+03 -3.29581438e+02 1.63232625e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cs (Configuration in file "config-F-Cs.xyz") ----------------------------------------------------------------------------------------------------- Energy = 4481820.42407 Forces: 1 -3.37332780e+05 -1.25755085e+05 -5.61451718e+05 2 -1.87230518e+06 -1.44111326e+06 -6.01376116e+05 3 8.59150815e+05 -1.30709484e+05 -1.53279842e+05 4 -2.47566957e+05 -1.78977503e+05 -2.21456747e+05 5 -2.96397771e+06 -1.13159576e+06 -2.25372838e+06 6 1.80942674e+06 1.87970162e+06 2.35242731e+05 7 1.49677615e+06 -9.45134405e+05 1.68400012e+06 8 -4.62125603e+05 -2.58895105e+06 -1.97306766e+06 9 -2.24176451e+05 -1.13894801e+06 -5.93335302e+05 10 6.43164486e+05 -8.28516723e+03 -7.28478017e+05 11 1.40919540e+06 1.49550521e+05 -2.17771860e+06 12 -6.60397184e+05 1.24998087e+06 1.01595307e+06 13 1.64585718e+06 1.78221261e+06 -3.33257268e+04 14 1.23855445e+04 1.33925949e+04 -1.61237072e+04 15 1.66178500e+06 9.56480101e+05 -1.51393192e+06 16 1.15116876e+06 1.87511627e+05 -8.43491390e+05 17 -4.94806022e+05 -1.47730428e+05 5.26053807e+05 18 -7.15530346e+05 -1.07796117e+06 6.68875027e+05 19 2.77232670e+04 -3.18753861e+04 3.97145039e+04 20 -1.49957058e+05 -9.60932349e+04 2.01113052e+05 21 -1.71140598e+05 -1.73612817e+05 2.35768253e+05 22 1.43139545e+06 -1.32250750e+06 6.91478520e+05 23 4.53234315e+04 -2.25554987e+04 5.02847755e+04 24 1.03000354e+05 -9.33844620e+04 3.18102686e+05 25 -2.07649762e+06 4.60087449e+05 1.58446180e+06 26 -9.26420832e+05 5.46837061e+05 1.23522956e+06 27 3.92155396e+05 -3.39238077e+05 1.48731619e+05 28 -4.21363631e+05 4.56968870e+05 5.65407588e+04 29 -1.09457863e+06 3.13635631e+06 2.84700536e+06 30 1.21862212e+05 2.65331127e+05 -2.27867866e+05 31 1.82905198e+05 -2.32263270e+05 2.20296664e+05 32 -1.75098779e+05 1.42280812e+05 1.39780688e+05 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cs (Configuration in file "config-T-Cs.xyz") ----------------------------------------------------------------------------------------------------- Energy = 5784542.63928 Forces: 1 -2.14478183e+05 6.72643200e+05 -9.46603355e+05 2 -1.91228871e+06 -1.45214768e+06 -5.07616206e+05 3 1.12857977e+06 4.62479159e+05 -2.63735531e+04 4 -9.57833267e+04 -1.94776976e+05 -2.38671096e+05 5 -3.15514536e+06 -1.07811452e+06 -1.90922555e+06 6 1.71505608e+06 1.92872169e+06 2.42387296e+05 7 1.04396835e+06 2.44534678e+05 2.72107146e+06 8 -4.62626022e+05 -2.58842952e+06 -1.97283574e+06 9 -1.34154289e+05 -1.21315150e+06 -5.57409559e+05 10 7.17839559e+05 -8.18807354e+04 -5.05409779e+05 11 1.40965151e+06 1.49119871e+05 -2.17764164e+06 12 -5.37531067e+05 4.67034502e+04 1.39740799e+06 13 1.64520599e+06 1.79781024e+06 1.15154606e+04 14 -2.28525006e+04 -1.20829810e+06 -1.10372328e+06 15 1.59068287e+06 9.72539454e+05 -1.52122222e+06 16 1.08754157e+06 -1.49423528e+03 -9.33348745e+05 17 -4.23514619e+05 2.88710198e+04 4.90503336e+05 18 -7.15426400e+05 -1.07777725e+06 6.67814660e+05 19 6.43650732e+05 7.38273400e+05 -6.44154402e+04 20 -1.06378660e+05 -9.27234430e+04 1.82840904e+05 21 -4.30062900e+05 3.13489376e+05 2.18222617e+05 22 1.30286913e+06 -1.32903330e+06 7.43959511e+05 23 3.29754027e+05 2.19216485e+05 -1.55647192e+05 24 1.09577408e+05 -3.18987144e+04 1.04094817e+05 25 -1.97818535e+06 4.62371124e+05 1.58210888e+06 26 -8.66691174e+05 3.58438411e+05 1.28574403e+06 27 3.89669648e+05 -3.71563913e+05 5.34260117e+04 28 -1.06928618e+06 -2.23533645e+05 5.60195536e+03 29 -1.09511652e+06 3.13608451e+06 2.84694509e+06 30 3.21842972e+05 -2.62547179e+05 -2.18920460e+05 31 1.25399372e+05 -2.26082000e+05 2.19060776e+05 32 -3.41767717e+05 -9.78433647e+04 6.63590156e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cu (Configuration in file "config-F-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 11713.9649413 Forces: 1 -1.16435110e+03 -1.10271751e+03 -3.85107648e+02 2 8.86252074e+02 1.05277847e+03 -1.07732704e+03 3 -1.76143505e+03 -2.15139119e+03 2.75220102e+03 4 -2.87164131e+03 -7.05530620e+02 -1.68475764e+03 5 2.30263538e+03 -1.13420947e+02 -3.23915999e+03 6 -6.52586732e+01 7.51896283e+03 -8.26203238e+03 7 7.24892300e+02 -7.69049592e+03 8.06674557e+03 8 -2.93530896e+02 -1.32497917e+04 -1.57389972e+04 9 -9.81475434e+02 -2.10059966e+02 -1.16401199e+03 10 8.85953197e+02 4.91585648e+02 -2.82267833e+03 11 1.70550450e+03 5.81887252e+01 1.13276150e+03 12 -2.47230459e+03 1.04465376e+03 1.62651371e+03 13 -3.14052780e+01 -2.49670054e+02 -2.14354717e+02 14 2.51485833e+02 1.11178335e+02 -9.49720021e+01 15 1.79153778e+03 5.08905392e+03 -5.42165242e+03 16 1.26697704e+03 3.11744997e+02 7.83277446e+02 17 -3.73778483e+03 -2.73306748e+03 -2.75609737e+03 18 3.34089449e+03 1.82886160e+03 1.22618367e+03 19 2.31407091e+03 -9.50658316e+02 2.42059038e+03 20 -5.81541687e+02 1.71372213e+03 1.48937066e+03 21 -7.66283639e+02 -5.98692536e+03 -7.27027391e+03 22 2.50594689e+03 -5.11774814e+03 5.84541674e+03 23 2.58309881e+03 -1.12552216e+03 2.79978439e+03 24 -2.19143489e+03 6.22304914e+03 5.30688097e+03 25 -9.29903548e+02 9.99011671e+02 3.73335939e+02 26 -1.90198496e+02 4.17050613e+02 -1.71150081e+02 27 1.03644165e+03 -9.22005803e+02 8.70515994e+02 28 -7.13886005e+02 7.60991284e+02 5.00259297e+02 29 -3.18734708e+03 1.39946478e+04 1.44096489e+04 30 2.02584461e+01 6.79341435e+02 -7.92974996e+01 31 6.94661031e+01 -2.17629020e+02 4.40536978e+02 32 2.54367101e+02 2.31811822e+02 3.37847097e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cu (Configuration in file "config-T-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 13769.2732249 Forces: 1 -7.41773931e+02 -8.78072764e+02 -6.85406762e+02 2 8.83128339e+02 1.04724696e+03 -1.08052403e+03 3 -2.68626869e+03 -5.43381939e+01 2.67292890e+03 4 -6.63817465e+02 -1.71289786e+03 -2.13550065e+03 5 2.32998514e+03 1.25956038e+03 -3.82564282e+03 6 -2.61745961e+02 7.88462593e+03 -7.92776336e+03 7 4.74083908e+02 -7.55104451e+03 8.29036083e+03 8 -2.87878706e+02 -1.32538566e+04 -1.57420284e+04 9 -4.04137517e+02 -6.33635297e+02 -5.86339308e+02 10 2.31114652e+02 -2.38283940e+02 -2.35663381e+03 11 1.69937513e+03 6.36851694e+01 1.12703067e+03 12 -2.32514131e+03 6.24839936e+02 1.96127841e+03 13 -2.40411468e+02 -3.45088039e+02 3.66876623e+01 14 -2.08916886e+02 1.19796917e+03 1.05427473e+03 15 1.15568940e+02 6.07189464e+03 -5.71355204e+03 16 2.43267248e+03 -1.83089223e+03 1.29112398e+03 17 -3.76102710e+03 -2.67659181e+03 -2.75425428e+03 18 3.33492103e+03 1.82306874e+03 1.22717584e+03 19 1.29189850e+03 3.69608824e+02 2.21265949e+03 20 -5.25919149e+02 1.71272731e+03 1.48452642e+03 21 -7.24378150e+02 -5.89492010e+03 -7.29163833e+03 22 1.58991295e+03 -5.13939587e+03 6.38327303e+03 23 2.60728102e+03 -1.29795718e+03 2.39978648e+03 24 -2.19811385e+03 6.21910154e+03 5.27960671e+03 25 -4.07757862e+02 1.02500583e+03 5.85827503e+02 26 -1.03627295e+02 -4.03230547e+02 2.57790453e+02 27 1.03643165e+03 -9.19045554e+02 8.58322598e+02 28 1.04448306e+03 1.89703193e+03 -1.38726637e+02 29 -3.18239150e+03 1.39970377e+04 1.44126556e+04 30 -1.64903598e+02 7.41442393e+02 -1.11317921e+02 31 -1.89464930e+03 -2.31566984e+03 -9.93963430e+02 32 1.71200295e+03 -7.89926092e+02 -1.92017579e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Db (Configuration in file "config-F-Db.xyz") ----------------------------------------------------------------------------------------------------- Energy = 123756.534423 Forces: 1 -8.73628435e+04 -1.34993775e+05 -3.19686021e+04 2 8.45775336e+04 1.37002360e+05 2.23962160e+04 3 1.71259721e+04 -1.52462048e+04 -3.56319672e+03 4 -2.91938430e+04 9.23982768e+03 -1.13309814e+04 5 2.89599695e+03 -8.95343420e+03 -7.57603985e+03 6 1.26849286e+03 -1.66805394e+04 -2.12556232e+04 7 1.49500719e+03 -9.05265732e+02 1.72998070e+02 8 1.40269773e+03 4.94798114e+03 6.82755497e+03 9 -3.21099836e+04 -3.67680479e+04 -4.27655051e+04 10 2.21443536e+04 2.63578499e+04 -1.27805569e+04 11 1.36202487e+05 -1.08169212e+05 2.18647426e+04 12 -1.31597447e+05 1.19826603e+05 2.22660952e+04 13 -1.46243356e+03 3.55460764e+03 -3.38539214e+03 14 7.56283040e+01 1.84786314e+03 -1.47768428e+03 15 6.83126438e+03 2.17920675e+04 9.48541861e+03 16 -5.71914964e+04 -3.53021655e+03 -3.72388847e+04 17 -9.91910546e+03 -7.74169687e+03 6.77382570e+03 18 2.49549691e+04 2.11285980e+03 -1.09136013e+04 19 -2.22983971e+04 -1.69432131e+03 2.65212358e+04 20 -2.12017821e+04 -1.03030013e+04 2.27609884e+04 21 2.53457614e+04 -2.14808667e+02 -2.38853220e+04 22 3.38285743e+03 -1.11062942e+04 7.42109407e+03 23 7.81217344e+02 -7.15367538e+02 3.45300809e+02 24 -4.13598175e+04 -6.63680017e+04 2.27933200e+04 25 -3.32182879e+04 -1.21015778e+04 -3.49979482e+04 26 8.94305917e+03 8.92458430e+03 2.88584495e+03 27 3.25402295e+04 -1.91722246e+03 2.63477208e+04 28 -7.92921612e+03 2.14404231e+04 2.37917057e+04 29 -4.31750110e+03 1.56108731e+04 -1.81150149e+04 30 5.82599131e+04 1.10721625e+04 3.53486724e+04 31 5.16597448e+04 5.23215047e+04 2.31568148e+03 32 -7.25031009e+02 1.35741931e+03 9.35937227e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Db (Configuration in file "config-T-Db.xyz") ----------------------------------------------------------------------------------------------------- Energy = 154670.260855 Forces: 1 -9.09639005e+04 -1.28967789e+05 -3.07235790e+04 2 8.47352065e+04 1.37033136e+05 2.30226043e+04 3 1.73162016e+04 -1.42892095e+04 -3.80602975e+03 4 -2.57071801e+04 8.29577895e+03 -1.20423739e+04 5 4.03121081e+03 -6.46958013e+03 -6.79118347e+03 6 1.43546445e+03 -1.88977439e+04 -1.66565299e+04 7 8.46877649e+02 1.45216184e+03 1.75182134e+02 8 1.41193185e+03 4.93502472e+03 6.82258651e+03 9 -2.83625158e+04 -3.74931194e+04 -4.14391196e+04 10 2.39852070e+04 1.84775067e+04 -1.05242039e+04 11 1.36253729e+05 -1.08147584e+05 2.18550129e+04 12 -1.27295716e+05 1.21374258e+05 2.12835284e+04 13 -3.82435949e+03 6.07383172e+03 2.40788741e+03 14 9.82215353e+02 7.14023189e+01 -4.60412332e+02 15 -3.00821053e+02 1.91114238e+04 1.03858285e+04 16 -5.71361279e+04 -5.35566689e+03 -3.79826407e+04 17 -1.01828197e+05 1.18510409e+05 -8.62514596e+03 18 2.49454782e+04 2.10621772e+03 -1.09022187e+04 19 -2.11894353e+04 5.16006263e+03 2.78883597e+04 20 -2.07411243e+04 -9.57924359e+03 2.15936184e+04 21 2.51112665e+04 2.95850936e+03 -2.38208133e+04 22 -7.06072299e+01 -1.17345928e+04 8.00043911e+03 23 1.57705705e+02 1.15035111e+00 8.20917661e+01 24 -4.04747975e+04 -6.97093490e+04 1.63356183e+04 25 -2.48267231e+04 -1.26950831e+04 -3.64144172e+04 26 9.91161594e+04 -1.21040150e+05 1.56028853e+04 27 3.25534643e+04 -1.94172760e+03 2.56034520e+04 28 -6.95452218e+03 2.34991068e+04 2.02863988e+04 29 -4.30940330e+03 1.56192331e+04 -1.81204850e+04 30 5.46967555e+04 1.17451833e+04 3.54600864e+04 31 4.61749976e+04 5.18824641e+04 1.65246308e+03 32 2.31560189e+02 -1.98602139e+03 -1.48890258e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ds (Configuration in file "config-F-Ds.xyz") ----------------------------------------------------------------------------------------------------- Energy = 12064.4934199 Forces: 1 -1.24171255e+02 -6.36056849e+02 -7.43506605e+02 2 -4.80177280e+02 1.48395536e+03 -2.53623975e+03 3 1.93283268e+03 -2.97861058e+03 2.08668710e+03 4 -2.29675591e+03 1.50372247e+03 7.55645877e+02 5 -7.61207764e+03 -1.01425422e+04 -8.51823910e+02 6 8.11482168e+03 9.81260524e+03 4.25926782e+02 7 1.26774731e+02 -1.95974226e+02 -1.41981851e+02 8 6.70240744e+02 -3.03270442e+03 3.54100170e+03 9 -2.90718051e+01 -9.17237585e+00 1.35440557e+00 10 -1.58132066e+03 2.34434351e+03 -5.47068041e+02 11 -5.00933633e+03 -5.35995779e+03 -5.56343520e+03 12 -4.06432997e+02 1.18062828e+02 -2.34814173e+02 13 1.47767913e+03 1.25081103e+03 -3.47032728e+03 14 -6.51881128e-02 -6.03396419e+00 -4.54207084e+00 15 3.77533501e+03 1.91315923e+03 -4.17421587e+03 16 1.96930205e+04 4.08085732e+03 -1.93330656e+04 17 -3.71383310e+02 -2.68300203e+02 -5.94452690e+02 18 6.25714832e+03 -5.92756254e+03 1.29108480e+03 19 4.18757495e+02 -5.55793974e+01 6.36228020e+02 20 -6.00280625e+02 -1.18370823e+02 5.85330920e+02 21 -3.76875537e+02 -4.15221456e+02 -1.22768255e+02 22 -2.96217251e+02 -2.34794049e+03 1.93195033e+03 23 2.92774082e+02 -5.26746248e+02 6.82458039e+02 24 3.74446557e+02 -2.17833793e+02 1.00166800e+03 25 -7.31203820e+03 5.44347216e+03 -2.50286431e+03 26 -1.99449323e+04 3.72714177e+03 2.03742448e+04 27 1.93481958e+02 2.11764169e+02 7.20005794e+02 28 -3.05446811e+02 3.51396415e+02 -4.31833019e+00 29 8.15290994e+02 -1.08967072e+03 4.53750904e+03 30 1.55264776e+03 5.98343890e+02 6.55595478e+02 31 1.08017958e+03 -7.39401839e+02 5.23158572e+02 32 -2.88481535e+01 1.22804449e+03 1.07557425e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ds (Configuration in file "config-T-Ds.xyz") ----------------------------------------------------------------------------------------------------- Energy = 14292.3328237 Forces: 1 -8.05514450e+01 -1.76160900e+02 -2.10910738e+02 2 -5.11929263e+02 1.59282781e+03 -2.31280806e+03 3 1.94072395e+03 -2.90202628e+03 2.05411119e+03 4 -3.41759319e+02 2.84273768e+03 3.30601789e+02 5 -8.01197458e+03 -1.02248282e+04 -2.14941933e+02 6 8.11805819e+03 9.96263660e+03 8.17374554e+02 7 -1.86286828e+03 -5.55432835e+02 -1.80368460e+02 8 6.74591001e+02 -3.03812254e+03 3.53341830e+03 9 3.43963884e+02 -5.38959230e+02 9.71248397e+01 10 -1.54665533e+03 2.42302499e+03 -3.86901491e+02 11 -5.01307988e+03 -5.35213131e+03 -5.56586885e+03 12 7.89833282e+01 -1.78270465e+03 -2.38391864e+03 13 1.41387511e+03 1.29339268e+03 -3.20101417e+03 14 -8.85551235e+02 1.10900250e+00 1.42482515e+02 15 3.42995160e+03 1.93258086e+03 -4.29868517e+03 16 1.96656923e+04 3.67913603e+03 -1.96706575e+04 17 -1.64317167e+02 4.53100596e+03 -1.26092390e+03 18 6.25141753e+03 -5.93288154e+03 1.29894811e+03 19 2.13347745e+03 1.36865023e+03 5.14592749e+02 20 1.36936656e+02 3.85187287e+02 6.00990807e+02 21 2.91029057e+01 1.33086020e+03 -1.41841905e+02 22 -4.94279295e+02 -2.36176005e+03 1.80360290e+03 23 9.16818859e+01 -1.18375443e+03 -6.50268832e+01 24 2.82269712e+02 -1.42283371e+02 5.81624649e+02 25 -6.98455872e+03 5.45337413e+03 -2.36098377e+03 26 -2.02792335e+04 3.05001836e+03 2.02315463e+04 27 2.43889170e+02 1.48839314e+02 3.89135178e+02 28 -1.58411306e+03 -4.11578942e+03 2.08285764e+03 29 8.21424354e+02 -1.08381079e+03 4.54183051e+03 30 9.76794908e+02 -3.77097170e+02 1.38398038e+03 31 1.13064945e+03 -6.99195636e+02 2.83967619e+02 32 -2.61231518e+00 4.71557254e+02 1.56666148e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Dy (Configuration in file "config-F-Dy.xyz") ----------------------------------------------------------------------------------------------------- Energy = 381825.715977 Forces: 1 -9.59143519e+04 -1.14812095e+05 -1.06582334e+04 2 3.51818660e+05 1.32311322e+03 -3.02750089e+05 3 -1.72775327e+04 -2.11138819e+04 2.60120098e+04 4 -2.71937843e+05 1.09550551e+05 3.02979676e+05 5 1.42552603e+04 -8.03957380e+03 -2.18349964e+04 6 3.49276230e+04 -2.61795819e+05 -2.55241309e+05 7 5.74472137e+04 -1.92869351e+04 -6.93762586e+04 8 7.93101892e+03 1.02631980e+04 9.24894625e+02 9 -3.04592620e+04 -5.04399831e+04 -8.44501103e+04 10 3.20700843e+03 6.26329641e+04 -6.86205345e+04 11 6.23836048e+04 -1.12020886e+05 3.75886121e+04 12 -6.53383815e+04 1.26816010e+05 4.96097452e+04 13 -5.65625382e+04 -4.79747565e+04 -3.72191954e+04 14 4.53889774e+04 6.63131037e+04 -1.48156514e+04 15 7.96613350e+03 2.38446258e+05 2.78650607e+05 16 -3.80258519e+04 1.14684825e+05 -1.37879284e+05 17 -1.07949724e+04 -1.21794594e+04 -2.44468526e+03 18 6.78371160e+04 -2.38058663e+04 -6.72610500e+04 19 -1.47030630e+03 -3.57782903e+03 7.06238352e+03 20 -9.43477340e+04 -2.95414532e+04 7.12513570e+04 21 -8.74524184e+04 -1.34042648e+04 2.20575005e+04 22 8.60207881e+04 -2.35930876e+04 -5.66176800e+04 23 3.25839682e+04 -4.20572178e+03 5.10631640e+04 24 -4.98822949e+04 -3.38774667e+03 6.55653347e+04 25 -5.67725149e+04 -3.01553527e+04 6.31212588e+03 26 8.20288703e+03 5.61711164e+04 -8.94712004e+03 27 5.95555047e+04 -2.34460231e+04 3.25203365e+04 28 -4.38549478e+04 5.56910805e+04 3.98156526e+03 29 -6.28487069e+04 -1.15490212e+05 5.23947110e+04 30 1.11350518e+05 4.27679871e+04 5.97373298e+04 31 1.41332709e+04 1.43018946e+04 2.23959327e+04 32 1.79301046e+04 1.93088449e+04 4.80089118e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Dy (Configuration in file "config-T-Dy.xyz") ----------------------------------------------------------------------------------------------------- Energy = 502817.573263 Forces: 1 -9.41383001e+04 -1.11283126e+05 -9.47547167e+03 2 3.52510098e+05 1.40220007e+03 -2.98052456e+05 3 -1.77515707e+04 -8.49748725e+03 2.15214539e+04 4 -2.54358035e+05 1.03917843e+05 3.11590299e+05 5 6.34544070e+04 2.21503630e+04 5.28794757e+04 6 1.53673547e+04 -2.87563418e+05 -2.28048992e+05 7 7.46402966e+04 1.64356900e+04 -7.43132232e+04 8 7.91706522e+03 1.02869224e+04 9.61697205e+02 9 9.65822060e+04 -1.17120550e+03 -1.42729075e+05 10 -1.83416913e+03 6.62306500e+04 -2.04152840e+04 11 6.24179594e+04 -1.12209700e+05 3.78190519e+04 12 -6.25089236e+04 1.23806873e+05 5.16394990e+04 13 -5.79888469e+04 -4.49128050e+04 -2.32866957e+04 14 4.45978872e+04 6.02749566e+04 -1.58521198e+04 15 -1.12467736e+05 1.98736837e+05 3.55444877e+05 16 -5.43429976e+04 8.60369452e+04 -1.38518458e+05 17 -1.05408625e+04 1.27697319e+03 -1.05427801e+04 18 6.78746449e+04 -2.37939572e+04 -6.73047051e+04 19 -9.30389669e+04 8.86999601e+04 -4.76137543e+04 20 -3.19928598e+04 -6.61298777e+04 5.62101810e+04 21 -9.01795746e+04 4.53874793e+03 2.06819960e+04 22 8.36177911e+04 -2.37848604e+04 -5.76081990e+04 23 3.25946332e+04 -6.66399751e+03 4.28083103e+04 24 -5.09825344e+04 -7.31869118e+03 5.90252489e+04 25 -5.31809500e+04 -3.05359955e+04 5.01070383e+03 26 8.41126480e+03 4.48371989e+04 -5.65467888e+03 27 5.20122335e+04 -5.52603354e+04 -1.24669568e+04 28 -4.90356603e+04 4.31809001e+04 3.11940547e+03 29 -6.28760450e+04 -1.15548920e+05 5.23733166e+04 30 1.12857303e+05 2.33597186e+04 6.82648539e+04 31 -4.85713923e+04 6.93270341e+04 -9.92994788e+03 32 7.09342808e+04 -6.98254372e+04 2.24624278e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Er (Configuration in file "config-F-Er.xyz") ----------------------------------------------------------------------------------------------------- Energy = 655792.61965 Forces: 1 -1.03348478e+04 -2.94830711e+04 -2.82526690e+04 2 9.51960538e+04 -2.67610236e+05 -1.74536036e+05 3 2.55881936e+03 -2.25669516e+04 1.42074260e+04 4 -5.84173880e+04 1.57924675e+04 6.90195361e+04 5 1.29333045e+04 -2.59837100e+04 -5.29629716e+04 6 2.24046676e+05 -7.66475275e+04 -3.66921854e+05 7 1.98549552e+04 -3.96269408e+04 -2.55005308e+03 8 -3.67757515e+05 -1.87244865e+05 2.63527156e+05 9 -2.36622082e+05 8.15583615e+04 -1.55869378e+05 10 5.72106108e+05 8.47913508e+04 -5.51180236e+05 11 -6.24642018e+04 1.07513693e+05 4.26338218e+05 12 -5.76445872e+05 -2.21296299e+03 5.70965311e+05 13 1.80294617e+05 -1.04297807e+05 -3.10623090e+05 14 1.53340855e+04 2.67500866e+04 -2.49838205e+04 15 1.61305105e+05 2.82504405e+05 1.29496214e+05 16 3.33528087e+04 1.56154473e+05 1.32635121e+05 17 -9.46989981e+03 -5.07493126e+04 -4.59179915e+04 18 -9.45105914e+03 -1.14695452e+05 -1.26549794e+05 19 1.74134610e+04 -1.00335428e+04 3.42171470e+04 20 -3.28467996e+04 4.49573957e+04 4.19776218e+04 21 -1.41310555e+04 -8.44578594e+04 -5.76608263e+04 22 3.38981142e+04 1.12766196e+04 -6.17534040e+03 23 5.46386131e+03 -9.85333988e+03 1.01403848e+04 24 3.05794278e+04 4.36954284e+04 1.17651100e+05 25 -4.05943976e+05 -1.47841643e+05 -2.02098649e+05 26 2.86714105e+05 5.21974090e+05 -3.99953739e+05 27 1.43976119e+05 -3.54190470e+05 6.01794559e+05 28 -7.48326197e+04 1.11169765e+05 9.75161690e+04 29 7.02990122e+03 1.98722349e+04 -2.48374365e+04 30 1.39809407e+04 8.84684570e+03 -1.38170981e+04 31 2.25316642e+04 -1.05500209e+04 1.18317281e+04 32 -1.98528113e+04 2.11884949e+04 2.35732911e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Er (Configuration in file "config-T-Er.xyz") ----------------------------------------------------------------------------------------------------- Energy = 709587.533746 Forces: 1 -1.20976406e+04 -7.18459302e+03 -3.00819122e+04 2 9.55601206e+04 -2.66798825e+05 -1.72477640e+05 3 3.53195904e+03 -1.91324544e+04 1.57957841e+04 4 -4.82718144e+04 1.68352673e+04 7.00973422e+04 5 1.49518465e+04 -2.53216378e+04 -4.84289502e+04 6 2.13857526e+05 -8.13441293e+04 -3.61307473e+05 7 1.00519576e+04 -3.40947230e+04 -1.97614861e+02 8 -3.68043218e+05 -1.87201776e+05 2.63551863e+05 9 -2.26673557e+05 8.24545313e+04 -1.53391222e+05 10 5.95877621e+05 7.10345717e+04 -5.10851710e+05 11 -6.23919538e+04 1.07503930e+05 4.26370035e+05 12 -5.52115311e+05 -1.84649428e+04 5.88011116e+05 13 1.80279348e+05 -1.04568941e+05 -3.08965590e+05 14 -6.51025624e+03 2.29469109e+04 -3.05047846e+04 15 1.55508755e+05 2.82636460e+05 1.31801131e+05 16 3.34681254e+04 1.54983596e+05 1.32661745e+05 17 -8.10116275e+03 -4.40970334e+04 -4.90676217e+04 18 -9.43770781e+03 -1.14694875e+05 -1.26598432e+05 19 4.13409934e+04 2.63228233e+04 2.21083979e+04 20 -1.90822986e+03 5.61479995e+04 4.68349122e+04 21 -1.55304779e+04 -8.14984099e+04 -5.82348682e+04 22 1.66320119e+04 1.15952138e+04 -1.54253372e+04 23 -1.18648479e+04 -1.37338655e+04 1.54530435e+04 24 3.06027574e+04 4.44310822e+04 1.14548759e+05 25 -3.94585665e+05 -1.50226449e+05 -2.06075430e+05 26 2.88728683e+05 5.15256837e+05 -4.00684917e+05 27 1.44900332e+05 -3.54622157e+05 5.97407590e+05 28 -1.11095452e+05 7.90119198e+04 6.15386444e+04 29 6.96457398e+03 1.98564684e+04 -2.48538648e+04 30 7.81145363e+03 6.30669385e+02 -1.67882596e+04 31 1.19580673e+04 -6.52008137e+03 8.07972417e+03 32 -2.33988374e+04 1.78566149e+04 1.96755405e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Es (Configuration in file "config-F-Es.xyz") ----------------------------------------------------------------------------------------------------- Energy = 48307.429992 Forces: 1 -8.22318941e+03 -6.46244139e+03 -2.70778526e+03 2 3.74583182e+03 1.13269413e+04 -4.10998485e+03 3 -2.43946994e+03 -4.64363266e+03 7.65576110e+03 4 -1.10549245e+03 -1.26590288e+03 6.09592169e+01 5 -1.10449804e+04 -2.02026198e+04 -1.11171310e+04 6 1.87710499e+04 9.35459298e+03 -1.51488502e+04 7 6.76963219e+03 -5.56158194e+03 6.86038872e+03 8 -1.81871007e+04 4.25019434e+03 1.27976198e+04 9 -5.85747171e+03 -6.58194668e+03 -1.33701423e+03 10 5.93837225e+03 7.26609446e+03 -7.28734147e+02 11 1.18989572e+02 -8.81577031e+03 -6.13083588e+03 12 -3.01674928e+03 2.48743490e+03 -9.72519626e+01 13 -3.37690592e+03 -3.06879579e+03 -2.92966022e+03 14 1.26919297e+04 6.92658805e+03 -1.14689034e+04 15 1.51561467e+04 1.37268621e+04 -6.65285594e+03 16 -9.42383775e+03 -3.77204779e+02 1.16829976e+04 17 1.85830779e+02 -9.74328482e+03 -9.63161492e+03 18 -2.55525745e+04 7.31711445e+03 -1.83643812e+04 19 -9.55859479e+01 -2.11574767e+03 1.61148146e+03 20 -2.32866227e+03 5.74679815e+03 1.14118020e+04 21 -4.81286785e+03 -4.34181064e+04 -3.51458062e+04 22 1.72250134e+04 -2.34268395e+03 -1.74331421e+03 23 6.97435037e+03 -4.25224429e+03 6.48090459e+03 24 8.95379359e+03 2.47116735e+04 5.20970936e+04 25 -5.30069205e+03 8.22300879e+02 -5.92889609e+03 26 2.57020126e+03 8.16441939e+03 6.33057841e+03 27 5.78212602e+03 -3.18922564e+02 5.21615820e+03 28 -1.43927177e+03 3.29006407e+03 8.90199126e+02 29 -9.71283552e+03 6.53885367e+03 -1.71899240e+03 30 1.70787785e+03 9.92687727e+02 -1.21585019e+03 31 6.43629869e+03 5.36358967e+03 1.13609709e+04 32 -1.10975647e+03 8.84676260e+02 1.72094754e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Es (Configuration in file "config-T-Es.xyz") ----------------------------------------------------------------------------------------------------- Energy = 83091.4999279 Forces: 1 -2.24563411e+04 -3.82913931e+03 1.29481343e+04 2 3.87975464e+03 1.36367125e+04 -1.30706138e+03 3 -2.11632356e+03 -3.61101347e+03 7.67458808e+03 4 9.71787431e+04 -3.51856536e+04 -3.66015787e+03 5 -1.17792317e+04 -1.83810210e+04 -1.07820624e+04 6 1.84486815e+04 9.50636959e+03 -1.45669792e+04 7 5.77027455e+03 -1.57873433e+02 9.02505090e+03 8 -1.81986242e+04 4.24640894e+03 1.27958724e+04 9 -1.44759630e+04 -8.54986847e+03 1.01097495e+04 10 7.31444678e+03 9.28169167e+03 7.10758990e+03 11 1.19889170e+02 -8.83550164e+03 -6.12809853e+03 12 -3.05142028e+02 6.74795949e+00 -1.04935722e+03 13 -4.09077382e+03 -3.80310711e+03 -1.02628158e+03 14 1.84710972e+04 2.46755011e+03 -9.34240099e+02 15 -8.27416010e+04 4.78157890e+04 -3.08354686e+03 16 -9.67785737e+03 -1.46155339e+03 1.19896817e+04 17 2.78995443e+03 -3.25508223e+03 -1.42917197e+04 18 -2.55537064e+04 7.32620460e+03 -1.83669814e+04 19 1.41764269e+04 -3.10179787e+03 -1.67195230e+04 20 1.46025263e+03 6.72065577e+03 1.10650408e+04 21 -4.75644900e+03 -4.29498894e+04 -3.52034982e+04 22 1.56338382e+04 -2.35695997e+03 -2.20819700e+03 23 5.41223249e+03 7.13153399e+02 6.76991193e+03 24 8.94635503e+03 2.46882463e+04 5.14593294e+04 25 2.43472716e+04 4.57999484e+03 -2.10558908e+04 26 2.62234759e+03 7.35363929e+03 6.33552751e+03 27 1.43079856e+04 -4.03286400e+03 -1.26479193e+04 28 5.25885117e+03 -2.40690104e+03 1.12313418e+04 29 -9.73693264e+03 6.54250921e+03 -1.72827237e+03 30 -7.38223283e+03 -1.79331215e+03 -7.76392213e+03 31 -2.28991923e+04 2.19099243e+03 2.55384683e+04 32 -9.96803169e+03 -3.36512754e+03 -1.15265774e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Eu (Configuration in file "config-F-Eu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 462526.267675 Forces: 1 -4.03362726e+04 -1.27103679e+04 -2.34990663e+04 2 2.07179886e+04 1.81380154e+04 -1.70527239e+04 3 4.02530580e+04 -2.79823498e+04 8.24458986e+03 4 -2.08691248e+05 -2.85973688e+05 4.59148251e+04 5 -1.78747876e+05 -2.15450329e+05 -1.80679755e+04 6 2.09840638e+05 1.97787601e+05 -4.31879650e+04 7 1.82946837e+04 -1.18060142e+04 2.77070750e+02 8 -4.49117655e+04 -3.80976368e+03 3.06380255e+04 9 -1.05169152e+05 -8.97405096e+04 -5.27048603e+04 10 7.09525629e+04 1.04145925e+05 -4.54964063e+03 11 2.43663601e+05 2.51145582e+05 -2.76166183e+04 12 -9.32732193e+04 8.16402632e+05 -8.85818701e+05 13 8.12271595e+03 -1.25016292e+04 -3.05433664e+04 14 5.21774452e+03 3.47157961e+04 -2.09965698e+04 15 2.47309279e+04 -1.94673205e+04 1.59489764e+04 16 2.78421351e+05 -1.56366312e+04 -3.24301717e+05 17 -2.71484589e+04 -3.94938721e+03 1.43430706e+04 18 5.30620377e+04 -7.13174056e+04 -5.07078653e+04 19 5.51332878e+03 -4.00762055e+03 1.04954207e+04 20 -3.50246686e+04 -1.13016079e+04 3.37285380e+04 21 -2.27898049e+04 -1.79550173e+04 7.87996737e+02 22 1.95234325e+04 1.92421390e+04 -4.68489446e+03 23 3.63165621e+03 -1.56117556e+04 1.85545852e+04 24 2.73545451e+04 -4.94831060e+04 1.41583921e+04 25 -2.16981056e+03 -7.44447227e+05 8.87168795e+05 26 -2.81629426e+05 6.76820136e+04 3.21667610e+05 27 -1.53590396e+04 7.72824633e+04 4.32637289e+04 28 -6.87690066e+03 1.07933823e+04 1.05258486e+04 29 -3.08247007e+04 -4.54008966e+04 1.45179363e+04 30 6.66578180e+04 4.40805633e+04 -2.37282461e+04 31 2.94423958e+04 -5.94805546e+03 1.75385175e+04 32 -3.24481429e+04 2.30845693e+04 3.96862822e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Eu (Configuration in file "config-T-Eu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 553712.83818 Forces: 1 -3.59299608e+04 -1.27495049e+04 -1.83011264e+04 2 -3.38409453e+04 -1.07810750e+04 5.53391848e+04 3 3.96269020e+04 -1.93506225e+04 7.44454090e+03 4 -2.03442073e+05 -2.88370868e+05 4.64369100e+04 5 -1.88394214e+05 -2.08600641e+05 -6.80602771e+03 6 2.03539613e+05 2.02759655e+05 -3.71801666e+04 7 -1.76213457e+04 -1.53101600e+03 -2.97436826e+04 8 -4.49276986e+04 -3.78547628e+03 3.06717322e+04 9 -1.05925220e+05 -1.16568457e+05 1.03029702e+04 10 8.97786432e+04 1.00295429e+05 2.34678686e+04 11 2.43960514e+05 2.51129583e+05 -2.74796489e+04 12 -8.36327588e+04 8.10802732e+05 -8.85070720e+05 13 8.82041245e+03 -1.04405822e+04 -2.41063606e+04 14 3.78220417e+02 2.89284671e+04 -2.23865800e+04 15 1.41872005e+04 -2.04749124e+04 1.41748285e+04 16 2.75851175e+05 -3.03664356e+04 -3.31770141e+05 17 1.13773714e+04 6.58497493e+03 4.12709360e+04 18 5.31078143e+04 -7.12911045e+04 -5.08425785e+04 19 7.86011112e+03 1.37077594e+04 9.00758917e+03 20 -3.32907231e+04 -1.49682982e+04 2.20943915e+04 21 -2.40207323e+04 3.56454997e+04 4.24383508e+03 22 1.41136359e+04 2.02470131e+04 -5.51379263e+03 23 4.01411463e+04 2.37069836e+04 1.05245583e+04 24 8.40066399e+04 -2.28129817e+04 -5.73953206e+04 25 2.07708416e+03 -7.45251761e+05 8.88170373e+05 26 -2.91252675e+05 4.16282938e+04 3.13781893e+05 27 2.33201035e+03 7.01360635e+04 1.66600448e+04 28 -3.47354713e+04 3.60980863e+04 -4.77127001e+04 29 -3.08952668e+04 -4.54845960e+04 1.45118135e+04 30 7.49587520e+04 1.01983039e+04 -1.64282350e+04 31 2.42751127e+04 -6.07821394e+03 1.53673209e+04 32 -6.24832753e+04 -2.29622993e+04 3.72662916e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = F (Configuration in file "config-F-F.xyz") ----------------------------------------------------------------------------------------------------- Energy = -11.2130045321 Forces: 1 4.30837274e-01 6.05409748e-01 6.72464549e-01 2 -2.92811438e-01 3.51142343e-03 6.26332680e-01 3 1.55286587e-01 5.21252867e-01 -2.96964281e-02 4 4.18123295e-01 -4.57061655e-01 -3.27927524e-01 5 5.17583496e-01 3.35276393e-01 1.07617973e+00 6 -1.28903442e+00 7.86108165e-01 6.28961176e-01 7 -8.68807131e-01 4.56964720e-01 -7.30516216e-01 8 -1.41059845e-01 5.19572986e-01 -8.27850723e-02 9 2.77484173e-01 -5.52606632e-02 2.61596363e-01 10 1.05119016e-01 -5.32945031e-01 4.85272922e-01 11 5.63932099e-01 -2.76820248e-01 -2.04893254e-01 12 5.30868650e-01 -7.75889806e-01 7.13997916e-01 13 8.54533481e-01 -5.19541855e-01 1.02222654e+00 14 -4.31418905e-01 -5.17179658e-01 3.97473906e-01 15 -7.24045296e-01 -2.75738777e-01 -4.60213293e-01 16 1.12321390e-01 -5.78133452e-01 2.67090928e-02 17 4.47153352e-01 6.60343077e-01 -1.67474856e-02 18 8.75217748e-01 -1.24672855e+00 1.37583580e+00 19 1.66093358e-01 1.61405939e+00 -1.62781525e+00 20 9.13076064e-01 -3.53101955e-01 -5.86581311e-01 21 -9.69055976e-01 1.36164425e+00 4.93661382e-02 22 -6.63816583e-01 -3.01711321e-01 1.26097723e-01 23 -2.41432370e-01 4.23311023e-01 -5.01449276e-01 24 -9.45559689e-01 7.56762043e-01 -9.90718335e-01 25 2.97344356e-01 6.53526910e-01 -4.16529853e-01 26 -5.42270778e-01 -6.04162200e-01 4.13279486e-01 27 1.35672382e+00 -7.86374370e-01 -9.71487588e-01 28 6.54342716e-01 -1.91537655e-01 -7.32470145e-01 29 -3.82196805e-01 7.10666938e-02 1.02779413e+00 30 -7.43773433e-01 -5.76491353e-01 2.66336814e-01 31 -9.21293610e-01 4.99402807e-01 -5.25672866e-01 32 4.80535400e-01 -1.21953394e+00 -9.64421072e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = F (Configuration in file "config-T-F.xyz") ----------------------------------------------------------------------------------------------------- Energy = -19.0382513766 Forces: 1 -2.27526035e-01 7.21214740e-01 8.36798817e-02 2 -1.95151468e-01 -2.54557453e-02 -1.22634727e-01 3 5.54741412e-01 -3.46297339e-01 9.81586654e-02 4 -6.27823800e-01 -4.21265681e-01 -5.56803395e-01 5 8.78022711e-01 -2.54579591e-01 7.62573224e-01 6 -2.96652348e-01 6.74136627e-01 4.78665694e-01 7 -5.13360786e-01 7.08239135e-02 -7.90498932e-01 8 -1.02874371e-01 4.90725364e-01 -1.21424502e-01 9 -7.53134638e-01 -9.97052884e-02 -3.31282944e-01 10 1.94187283e-01 -2.63024383e-01 2.71605203e-01 11 5.49024190e-01 -2.52728362e-01 -2.58991555e-01 12 -3.91122532e-01 -8.13551261e-01 9.95121836e-01 13 8.71018203e-01 -8.26333646e-01 -4.31676301e-02 14 -3.58709217e-01 -3.83446526e-01 -2.75652232e-01 15 2.22718640e-02 3.09100768e-02 -4.42910921e-01 16 -4.27537397e-02 4.67936768e-01 -2.68694013e-01 17 -7.95674000e-01 9.29551543e-01 3.73791062e-01 18 8.33621517e-01 -1.33471061e+00 1.41792472e+00 19 -8.72914567e-02 1.22508068e+00 -1.35632036e+00 20 2.56938358e-01 -5.37479755e-01 -2.54022820e-01 21 -9.67338705e-01 1.01703017e+00 5.11870413e-02 22 9.78616127e-01 -1.12452560e+00 1.52432759e-01 23 3.18244500e-01 4.74521332e-03 -1.31984048e-01 24 -8.48412825e-01 1.05072583e+00 5.56424161e-02 25 -2.01161874e-01 7.41213518e-01 -4.01515096e-01 26 -6.05351540e-01 1.84192055e-01 3.96885089e-01 27 1.28911623e+00 -7.48494232e-01 -5.29369109e-01 28 1.18380682e-01 2.21420022e-01 -7.00560688e-01 29 -3.59124236e-01 1.03196809e-01 1.06710812e+00 30 1.29996720e-01 -2.29000582e-01 2.11538779e-01 31 -3.38821968e-01 6.65385849e-01 5.72838809e-01 32 7.18105743e-01 -9.37690588e-01 -4.03320325e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Fe (Configuration in file "config-F-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6367.79244598 Forces: 1 -6.26981266e+02 -7.90819654e+03 -5.55536972e+03 2 -1.29334924e+03 -6.70172456e+02 -5.60278432e+02 3 8.20859701e+02 -4.56043557e+02 6.79951675e+02 4 -4.39761047e+02 8.18711096e+03 5.03664124e+03 5 -3.97994064e+01 -1.29665004e+02 -3.78732259e+01 6 2.70567296e+02 2.22915950e+02 -5.21671910e+02 7 1.63136658e+02 -4.05420625e+02 3.32142074e+02 8 -7.63417695e+02 -4.51515709e+03 8.30719938e+03 9 -7.28256598e+02 -5.10970021e+02 -2.71215715e+02 10 5.24722814e+02 1.40247475e+03 -2.09471790e+03 11 1.44670928e+03 -2.68891942e+03 1.31358510e+03 12 -4.25496861e+03 1.21243633e+03 -1.83452350e+03 13 2.04275356e+03 5.16955242e+03 -8.13875045e+03 14 5.08571146e+01 1.44241863e+03 -1.51185265e+03 15 5.97802010e+02 -1.86733698e+03 4.14059031e+02 16 2.01812658e+02 3.16176856e+02 -1.79811333e+02 17 -6.94602255e+02 6.50506326e+01 -4.39469260e+02 18 5.37409293e+02 -6.10767464e+02 -4.27806779e+01 19 6.52564571e+02 -1.47005476e+02 4.39808382e+02 20 -8.59360871e+02 -1.50757287e+03 9.42050080e+02 21 -2.82189112e+02 -3.41498419e+02 -3.24313556e+01 22 9.49405535e+02 -7.22472379e+01 -7.62310788e+02 23 1.26995611e+02 -1.59323178e+02 1.34643160e+02 24 -7.83618747e+02 4.07476402e+01 7.36886687e+02 25 -9.89309320e+02 7.97216510e+02 -1.02277870e+03 26 1.65109860e+03 1.14616572e+03 1.73895893e+03 27 2.61610762e+03 -1.12113118e+03 5.95758863e+02 28 -1.72561997e+03 2.22099170e+03 1.30493453e+01 29 -7.18359811e+02 -4.67260220e+02 2.12713162e+02 30 5.18767555e+02 9.45763404e+02 5.12071371e+02 31 2.30030980e+02 2.22209213e+02 3.79118587e+02 32 7.97993096e+02 1.87457031e+02 1.21719856e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 8413.95462571 Forces: 1 -5.84964692e+02 -7.74723920e+03 -5.67444609e+03 2 -1.13439871e+03 -9.93602323e+02 -1.97152750e+01 3 1.52178097e+03 3.45654754e+03 -1.92801894e+03 4 4.07244879e+02 8.36488557e+03 5.06389731e+03 5 -4.40154937e+02 -1.48826386e+02 2.53327692e+02 6 -1.19828485e+02 8.80385911e+02 2.36534881e+02 7 -3.98170040e+02 -5.48775945e+02 4.38391278e+02 8 -7.61402730e+02 -4.51661307e+03 8.30321817e+03 9 -1.36588515e+03 1.11090797e+03 1.97173265e+03 10 6.61272187e+02 1.37764403e+03 -1.66040312e+03 11 1.44210153e+03 -2.68813343e+03 1.31125986e+03 12 -5.13937692e+03 -4.00471176e+02 -1.75256467e+03 13 2.06872537e+03 5.47762749e+03 -7.49131812e+03 14 9.46199473e+00 1.42604383e+03 -1.49852057e+03 15 5.53288947e+02 -1.87813588e+03 4.26748747e+02 16 5.88245054e+02 -7.30916215e+01 -2.11473942e+02 17 -5.74714009e+02 1.88167214e+02 -3.29910411e+02 18 5.34425297e+02 -6.13283413e+02 -4.05280111e+01 19 5.32267648e+02 1.06941135e+03 1.25499709e+03 20 -4.64200623e+02 -3.31041922e+03 -9.79151251e+02 21 -2.39591608e+02 -2.42226103e+02 -5.26220687e+01 22 8.62431164e+02 -8.98950911e+01 -7.69712553e+02 23 3.44797857e+02 -7.26535616e+02 -1.06764947e+03 24 -7.70045618e+02 -2.57753200e+02 7.01000338e+01 25 -7.52578109e+02 7.72430290e+02 -1.12157370e+03 26 1.91639286e+03 -1.55768257e+03 3.35136572e+03 27 2.85509815e+03 -8.88469920e+02 -2.41766583e+02 28 -1.91395456e+03 2.09200709e+03 -3.36394002e+02 29 -7.15368098e+02 -4.63883781e+02 2.14621174e+02 30 1.21230492e+02 8.22688061e+02 7.23929427e+02 31 -8.75374104e+01 2.71055742e+02 3.46003235e+02 32 1.04340730e+03 -1.64764152e+02 1.20964152e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Fm (Configuration in file "config-F-Fm.xyz") ----------------------------------------------------------------------------------------------------- Energy = 73994.5256657 Forces: 1 -2.64120626e+03 -1.06878609e+04 -1.66343906e+04 2 -1.12313478e+03 -1.41448574e+03 -4.51666567e+03 3 4.37909751e+03 -3.85706239e+03 -5.59630507e+02 4 -3.30965923e+03 1.45824471e+04 1.26827789e+04 5 -1.93943862e+04 -2.76302902e+04 -8.18688481e+03 6 3.97879996e+04 2.16618624e+04 -1.77337772e+04 7 8.56577186e+03 -1.01915690e+04 4.30112551e+03 8 -1.96984922e+04 -7.58743891e+03 2.87658281e+04 9 -3.69981836e+03 -5.89580555e+01 -1.63169879e+03 10 3.60238996e+02 3.69977471e+03 -3.71908155e+03 11 -2.56033510e+03 -2.84678637e+02 6.02711839e+03 12 -1.34729753e+03 8.17795029e+02 -5.93718430e+02 13 -6.01124453e+03 1.92446721e+04 -1.79915615e+04 14 1.55372933e+03 4.37212864e+02 -2.18030718e+03 15 8.18073027e+03 -1.55466500e+03 2.24025016e+03 16 -4.61573965e+03 4.94656022e+03 2.88753830e+02 17 -2.43144443e+03 -4.05610784e+03 4.51451034e+03 18 9.61702359e+04 -7.57464629e+04 -4.21374106e+04 19 1.44007065e+04 -1.62526461e+04 5.36280432e+03 20 -3.29635958e+04 -9.54692656e+03 2.98334888e+04 21 -7.41495625e+03 -4.45338565e+03 -8.73762608e+03 22 4.79568246e+03 6.91301811e+02 1.92385064e+03 23 6.72458980e+03 -4.38867134e+03 6.01032385e+03 24 1.84710546e+04 -1.56868499e+04 1.19816164e+04 25 -1.09000025e+05 7.47273824e+04 -1.62201837e+04 26 -1.68801676e+03 1.53020955e+03 -3.29743949e+03 27 -1.73228973e+04 3.29651492e+04 4.07274828e+04 28 -1.50777989e+03 5.86180962e+02 1.78154842e+03 29 2.67771176e+04 1.27794717e+04 -1.97755807e+04 30 2.60190153e+03 3.59064951e+03 7.15933595e+02 31 2.39841914e+03 -2.14971785e+03 3.65527955e+03 32 1.56275373e+03 3.28710731e+03 3.10326314e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fm (Configuration in file "config-T-Fm.xyz") ----------------------------------------------------------------------------------------------------- Energy = 86770.0299288 Forces: 1 -1.88581306e+03 -1.04989395e+04 -1.59487793e+04 2 -1.21537060e+03 -8.13731263e+02 -2.22599769e+03 3 5.14732724e+03 -2.09375059e+03 -8.05310463e+02 4 6.35668454e+03 1.87826912e+04 1.18257997e+04 5 -2.27701581e+04 -2.67207866e+04 -5.10095722e+02 6 3.99483760e+04 2.20739464e+04 -1.60336331e+04 7 -1.15949784e+03 -1.22832552e+04 5.30745937e+03 8 -1.97036811e+04 -7.57802825e+03 2.87803519e+04 9 -3.14795138e+03 -2.75284483e+02 -1.29837449e+03 10 8.75820291e+02 3.84441298e+03 -6.21842042e+02 11 -2.56233028e+03 -2.90231822e+02 6.03036411e+03 12 3.04733049e+02 -5.18569576e+03 -6.59569409e+03 13 -5.89116447e+03 1.96336030e+04 -1.66001031e+04 14 2.41099499e+03 4.31901485e+03 6.04707707e+03 15 7.53678773e+03 -1.64223465e+03 2.36522495e+03 16 -5.21658417e+03 3.00403916e+03 4.28236579e+02 17 -1.20197890e+03 1.88327477e+03 9.16324135e+03 18 9.61802909e+04 -7.57462546e+04 -4.21364506e+04 19 1.46368986e+04 -1.60549791e+04 3.07659643e+03 20 -3.24304021e+04 -9.35802111e+03 2.94762662e+04 21 -7.38941467e+03 -3.97694893e+03 -8.98449555e+03 22 -2.79150735e+02 -1.73203427e+03 1.10807397e+03 23 1.26257831e+04 -1.20084167e+03 -3.83378645e+01 24 1.71529690e+04 -1.43680554e+04 7.89355723e+03 25 -1.04260446e+05 7.71975180e+04 -1.55440602e+04 26 -1.35679010e+03 5.33453830e+02 -2.90635723e+03 27 -1.72655924e+04 3.24299740e+04 3.90210522e+04 28 -1.51860505e+03 2.72754277e+02 -8.44838043e+01 29 2.67783972e+04 1.27809997e+04 -1.97739086e+04 30 -4.40332771e+02 1.84903683e+03 1.87182573e+03 31 6.45829318e+02 -8.04207237e+03 -3.94167887e+03 32 -9.05627684e+02 -7.43573468e+02 1.65447586e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Fr (Configuration in file "config-F-Fr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 7662920.37014 Forces: 1 -1.27183301e+06 -2.73664109e+06 -2.11313543e+06 2 1.40987050e+06 1.15292582e+06 -6.43172230e+05 3 -1.52388260e+06 -1.55877883e+06 -3.83590038e+05 4 -5.21286501e+05 1.81762348e+06 2.24548025e+06 5 -7.70682311e+05 -1.65129911e+06 -1.83394978e+06 6 6.08025301e+06 1.34130311e+06 -4.44694103e+06 7 1.26847029e+06 -1.82760444e+06 7.23962701e+05 8 -3.81727116e+06 1.10569322e+06 4.84435810e+06 9 -1.57646782e+05 -1.54928269e+04 -3.04799090e+05 10 8.48980476e+04 3.24922534e+05 -7.96533918e+05 11 -1.61665054e+06 -1.15579081e+06 -1.26748273e+06 12 -8.33580514e+05 3.36091959e+05 1.88539850e+05 13 -1.26187725e+06 1.35811958e+06 -5.16432452e+05 14 1.50275525e+05 1.97842922e+05 -1.29035688e+05 15 1.46534576e+06 -2.94064084e+06 -3.20151366e+06 16 1.35435049e+06 9.86145934e+05 -7.45575926e+05 17 -2.01729699e+05 -2.65887320e+05 1.48291614e+05 18 -3.67798362e+06 3.13376102e+06 6.47284299e+05 19 3.96153031e+05 -6.76976531e+05 3.19850982e+05 20 -6.64862561e+05 -6.39122421e+05 1.07468975e+06 21 3.78309818e+06 -3.21360140e+06 -5.04973061e+05 22 2.98490762e+05 -1.43853589e+06 -1.09670412e+06 23 1.43758049e+06 -1.42731755e+06 1.44953405e+05 24 -1.63439627e+06 1.37851615e+06 8.02822649e+05 25 -7.48508954e+05 7.46274312e+05 -1.68789903e+06 26 -5.43274271e+05 7.95146216e+05 1.50003282e+06 27 7.39750184e+05 1.76682890e+05 6.36373476e+05 28 -1.17508771e+05 3.22042228e+05 1.48570722e+05 29 9.63337838e+05 -7.35298625e+05 1.36601782e+06 30 -4.90390711e+05 3.65207918e+06 3.34109872e+06 31 3.44287283e+05 1.37596710e+06 1.46322679e+06 32 7.72041318e+04 8.18500390e+04 7.61842367e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fr (Configuration in file "config-T-Fr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 10428648.633 Forces: 1 -1.45653925e+06 -3.10931563e+06 -1.00221418e+06 2 1.72945797e+06 2.69289205e+06 1.34004193e+06 3 -1.51691241e+06 -1.30022425e+06 -3.82973264e+05 4 4.85888877e+05 1.95412291e+06 2.51878356e+06 5 -1.71291346e+06 -3.55599041e+06 1.62852804e+06 6 5.36695424e+06 1.52227738e+06 -4.51990102e+06 7 7.38105339e+05 -1.77707891e+06 8.93639860e+05 8 -3.82102565e+06 1.11227970e+06 4.84937593e+06 9 2.89442673e+05 -2.18953886e+05 -4.67908628e+05 10 1.05944340e+04 4.93467266e+04 -5.65030765e+05 11 -1.61489259e+06 -1.15679132e+06 -1.26681861e+06 12 -5.45525307e+05 -7.78440772e+04 -1.36000366e+05 13 -1.27643027e+06 1.36228300e+06 -4.84242138e+05 14 -1.05338192e+05 6.81477377e+04 -2.28522401e+05 15 1.09894169e+06 -2.96643885e+06 -2.98787488e+06 16 1.32088296e+06 8.54195034e+05 -7.38750945e+05 17 -8.26490675e+04 1.47498359e+05 5.55073635e+05 18 -3.67682791e+06 3.14276022e+06 6.45096957e+05 19 7.64451717e+05 -2.11576752e+06 -1.88492080e+06 20 -6.21749091e+05 -1.44181964e+05 7.02530936e+04 21 3.84064644e+06 -3.07224607e+06 -5.00125697e+05 22 -6.90741966e+05 -1.84119248e+06 -1.34101950e+06 23 1.96510432e+06 -1.52109021e+06 -8.61003909e+05 24 -1.46037128e+06 3.55745936e+06 -2.00066935e+06 25 6.12219973e+05 1.25606001e+06 -1.64019836e+06 26 -5.69566425e+05 5.60982391e+05 1.53891596e+06 27 7.54725441e+05 2.02405087e+05 5.82645627e+05 28 1.63352999e+05 2.78525877e+05 3.04356455e+05 29 9.62796446e+05 -7.35621502e+05 1.36587640e+06 30 -7.99238918e+05 3.57582341e+06 3.18011731e+06 31 -3.19130743e+05 1.45462159e+06 1.67023831e+06 32 1.66287021e+05 -1.98943746e+05 -1.34768244e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ga (Configuration in file "config-F-Ga.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1483.69690736 Forces: 1 -3.24556976e+01 -3.94593388e+00 -3.15823184e+01 2 -7.24628095e+02 -5.12196999e+02 -2.16746925e+02 3 -3.92404420e+02 -3.41246500e+02 2.73995612e+01 4 -1.23585406e+01 -7.86913799e+01 4.65345348e+01 5 -4.32971835e+02 -5.05280886e+02 -5.81230866e+02 6 3.11404855e+02 2.81963635e+02 -1.04459838e+02 7 6.85017389e+02 -2.42838866e+02 3.28801905e+02 8 1.19482656e+02 6.09242469e+02 2.89389385e+02 9 -1.74341975e+02 -1.51692725e+02 -1.13201320e+02 10 2.06151509e+02 1.94225508e+02 -3.89711395e+01 11 -1.77406921e+03 -4.69036189e+02 -7.00980848e+02 12 -5.53445992e+01 1.74550044e+01 6.13829148e+01 13 5.64677537e+02 5.22644163e+02 -1.72612561e+02 14 2.73670276e+00 1.14470724e+01 -1.53892594e+01 15 9.70872476e+01 1.12135863e+02 -1.66615351e+02 16 8.60984522e+02 1.08849370e+03 -2.66238760e+02 17 -1.36314848e+02 -2.84315517e+02 -4.68637026e+02 18 -3.56611204e+02 -4.35703452e+02 2.44971488e+02 19 -3.24542650e+02 -8.75415738e+02 2.13373124e+02 20 -3.06584046e+02 4.18689656e+02 4.08420113e+02 21 7.26861001e+01 -3.82435719e+02 -2.73156740e+02 22 2.59147272e+02 -3.47745759e+02 1.08821217e+02 23 1.87549342e+02 -1.79216836e+02 8.30392551e+01 24 4.77772512e+02 1.01444392e+03 2.48746871e+02 25 -1.21083226e+01 1.79390974e+01 2.29941870e+01 26 -1.18258222e+02 1.47083880e+02 1.06329991e+02 27 -1.87580580e+02 -1.52842987e+02 1.01820242e+02 28 -5.05002863e+00 9.69897201e+00 3.05054270e+00 29 9.66300069e+02 1.93776432e+02 7.32439482e+02 30 1.21515238e+02 6.14751069e+02 -4.64457420e+02 31 1.17774324e+02 -5.89234925e+02 5.50179855e+02 32 -4.66300179e+00 2.97849978e+02 3.65857033e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ga (Configuration in file "config-T-Ga.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2945.7898887 Forces: 1 -3.67561230e+02 5.15833889e+02 1.46312782e+02 2 -7.29010452e+02 -6.01984232e+02 -6.97673119e+01 3 -3.94565248e+02 -2.93119582e+02 -5.61331819e+00 4 8.35918742e+02 -8.03577012e+02 -2.24394536e+02 5 -4.04869663e+03 3.09639648e+02 5.61219713e+03 6 3.40216039e+02 3.33279896e+02 -3.87378132e+01 7 6.65488483e+02 -2.40860261e+02 3.42021108e+02 8 1.20577953e+02 6.06327880e+02 2.86823431e+02 9 7.30310110e+02 -1.11841666e+03 -2.26688858e+02 10 1.58093235e+03 -4.52343234e+02 1.91741155e+03 11 -1.77554958e+03 -4.67237744e+02 -7.02719445e+02 12 1.95425258e+02 1.92228552e+02 1.73233446e+02 13 6.46252763e+02 5.21654508e+02 -7.77884087e+01 14 -1.04193191e+03 9.03565800e+02 9.84752437e+00 15 -9.37924696e+02 6.76349222e+02 7.06264672e+01 16 8.64810748e+02 1.08950514e+03 -2.68283625e+02 17 -1.72407294e+02 -2.36941943e+02 -4.59816365e+02 18 -3.57897153e+02 -4.37063618e+02 2.45865283e+02 19 -3.17174037e+02 -8.53637422e+02 1.97716266e+02 20 -3.03094825e+02 5.11736927e+02 2.95119410e+02 21 8.12747137e+01 -3.70562936e+02 -2.70423889e+02 22 2.36607858e+02 -3.65891635e+02 1.11035475e+02 23 3.82445265e+03 -1.08930047e+03 -6.08245766e+03 24 4.48449146e+02 1.04255194e+03 1.39138503e+02 25 1.32993633e+02 1.27935680e+01 5.97017051e+01 26 -9.59637220e+01 5.31090826e+01 1.25008061e+02 27 -2.61715265e+02 -6.22557053e+01 -1.15558035e+02 28 -1.03080535e+03 9.64106067e+01 -2.08352587e+03 29 9.68160233e+02 1.94799058e+02 7.33325649e+02 30 1.11648334e+02 6.18760151e+02 -4.57229954e+02 31 5.32328022e+01 -5.74396140e+02 5.78282656e+02 32 -2.45442002e+00 2.89042731e+02 3.93386473e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Gd (Configuration in file "config-F-Gd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1924154.49949 Forces: 1 -1.13640420e+05 -4.38971729e+04 -8.60556210e+04 2 -1.79208280e+05 3.05579699e+05 -4.00539623e+04 3 -1.73529866e+05 -2.32901150e+05 3.47523182e+05 4 -1.66232220e+06 6.31148348e+05 -9.79499400e+05 5 4.28663843e+05 -2.30903978e+05 -4.00675416e+05 6 1.32805740e+05 5.47352507e+05 -6.53270480e+05 7 -8.70164768e+04 -6.53913009e+05 5.62623692e+05 8 -1.51403251e+05 -1.61788170e+04 -9.96978668e+04 9 -7.64083632e+05 -2.34990723e+05 -6.10746863e+05 10 -1.94617696e+04 1.21622864e+05 -7.12813971e+04 11 7.68683516e+05 -1.03181659e+05 5.03775237e+05 12 -1.34907417e+05 4.25553915e+05 9.98270992e+04 13 7.99049108e+04 -7.47436027e+04 -9.91911296e+04 14 2.46077553e+04 2.09422466e+05 -2.05648454e+05 15 1.05095062e+05 -1.71840596e+05 1.67071303e+05 16 1.08557002e+05 2.44137525e+06 -2.53413252e+06 17 -2.23239394e+05 -1.17295182e+05 7.05010631e+04 18 1.71166338e+06 -5.01251127e+05 9.69541902e+05 19 1.92719849e+04 -1.41656180e+04 1.04389813e+05 20 -4.26949653e+04 -2.81830266e+04 3.32945505e+04 21 7.20332569e+04 -4.58890706e+04 -1.69259739e+04 22 1.85768357e+05 2.09236420e+04 1.44474255e+05 23 1.53944961e+04 -2.16268538e+04 1.22505945e+04 24 -3.72908182e+05 -3.19036580e+05 -1.41040500e+04 25 -7.36157536e+04 -8.64057024e+04 8.00935536e+02 26 -8.69868501e+04 1.68090136e+05 -3.16924516e+05 27 -5.20099649e+05 -7.67421509e+05 2.19994812e+05 28 -2.44620309e+05 1.64194749e+05 2.73147582e+05 29 -2.95092268e+05 -2.52992726e+06 2.27526203e+06 30 3.47844543e+05 8.05937541e+04 1.77327170e+05 31 3.73448216e+05 3.23098092e+05 4.00940140e+04 32 7.71088622e+05 7.54797215e+05 1.26308423e+05 MONOATOMIC STRUCTURE (pbc=True)-- Species = Gd (Configuration in file "config-T-Gd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2460392.29558 Forces: 1 -2.02004790e+05 -1.19303868e+04 5.69321592e+03 2 -1.73084781e+05 3.08903870e+05 -1.97146249e+04 3 -1.55601934e+05 -1.17452705e+05 3.40583637e+05 4 -1.44024800e+06 6.70137071e+05 -1.08595168e+06 5 5.83954763e+05 -4.06857282e+04 -3.13263301e+05 6 1.24073813e+05 5.80917911e+05 -5.77506001e+05 7 -7.93366128e+04 -6.23354648e+05 5.53860892e+05 8 -1.51575490e+05 -1.61312406e+04 -9.96874816e+04 9 -4.90798693e+05 -2.25064091e+05 -6.99845254e+05 10 -9.82346499e+04 -1.00561520e+05 -1.79620989e+04 11 7.68919521e+05 -1.03685064e+05 5.04331971e+05 12 -1.48148214e+05 3.77204004e+05 1.08565579e+05 13 1.09697312e+05 -7.46139840e+04 -6.35378266e+03 14 2.73459365e+03 2.70019806e+05 -1.40150038e+05 15 -1.72321071e+05 -1.73755166e+05 2.80871334e+05 16 1.09672748e+05 2.38644667e+06 -2.54707487e+06 17 -6.94520569e+03 -1.20341353e+05 -8.63007536e+03 18 1.71204961e+06 -4.99016050e+05 9.69251997e+05 19 8.26228593e+04 1.22771464e+05 -4.98484523e+04 20 4.53950515e+04 -7.71506466e+04 4.67043746e+03 21 6.23003647e+05 7.28234794e+05 2.93413023e+04 22 -1.21428182e+05 4.31244821e+04 2.06476487e+05 23 -1.17737525e+05 -7.72334367e+04 5.75809715e+04 24 -3.71588070e+05 -3.29104307e+05 -5.27749424e+04 25 1.82895515e+04 -1.42297456e+05 9.18655262e+03 26 -6.42789272e+05 -5.11638449e+05 -4.00374584e+05 27 -5.60138733e+05 -7.95489599e+05 1.03778077e+05 28 -2.93580000e+05 2.27672921e+04 2.51173808e+05 29 -2.95045886e+05 -2.53164419e+06 2.27502283e+06 30 2.53122455e+05 1.27329711e+05 1.77892899e+05 31 2.90890652e+05 3.06456592e+05 -3.41720108e+04 32 7.96180533e+05 6.26836348e+05 1.75027201e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ge (Configuration in file "config-F-Ge.xyz") ----------------------------------------------------------------------------------------------------- Energy = 12441.7053594 Forces: 1 -1.04849284e+03 -1.24541293e+03 -4.13569133e+02 2 1.15823211e+03 8.32598933e+02 -2.40931826e+02 3 1.28215610e+04 -2.84190681e+03 -1.19980571e+04 4 -2.09882614e+03 5.07774437e+03 -3.51414163e+03 5 -2.44833960e+00 -2.34979212e+01 -1.99614493e+01 6 9.31740949e+01 -3.02345522e+02 -1.95468357e+02 7 5.70327596e+02 -1.07630609e+03 -8.76427352e+02 8 -1.34625051e+03 6.97436260e+02 -1.38817186e+03 9 -1.70287427e+02 1.12713733e+02 -2.38014344e+01 10 -8.50526265e+02 5.44869742e+03 -5.21072187e+03 11 -9.47055041e+02 -5.71781177e+03 4.31220012e+03 12 -5.36255310e+02 2.38138883e+02 -1.20196770e+02 13 2.13769146e+01 -3.02556258e+03 -2.35267856e+03 14 7.55012795e+02 7.66636514e+02 -3.44668124e+02 15 3.27293227e+02 5.17191633e+01 5.40151481e+02 16 9.63511365e+02 2.56978490e+03 3.07333401e+03 17 -1.08854837e+04 -2.12628409e+03 1.60671504e+04 18 -2.14527102e+02 -1.05814802e+03 -1.54336073e+03 19 -9.62655669e+01 -5.52279427e+02 2.34027940e+02 20 -2.30961558e+03 -1.28058074e+03 5.82780519e+02 21 -4.94796175e+02 -7.69578480e+02 3.55143078e+02 22 1.43100454e+03 1.24030620e+03 1.39781864e+03 23 5.58440523e+01 -1.46082337e+02 3.60500523e+02 24 4.00328462e+04 -2.75558655e+04 1.54301036e+03 25 -1.84812577e+02 -1.18792813e+02 -2.54058022e+02 26 4.31616584e+02 1.54395602e+02 8.56924796e+01 27 -3.81265702e+04 2.96278833e+04 3.01396074e+02 28 -2.34138795e+02 2.17559587e+02 3.71942887e+02 29 5.24045561e+02 5.45679345e+02 -7.80727247e+02 30 5.27804087e+02 2.29601983e+02 -9.29359378e+02 31 5.78578421e+03 -8.50023129e+03 -5.38487918e+02 32 -5.95308278e+03 8.52979013e+03 1.51964023e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ge (Configuration in file "config-T-Ge.xyz") ----------------------------------------------------------------------------------------------------- Energy = 13194.5120397 Forces: 1 -8.18798437e+02 -1.43619131e+03 -3.42798512e+02 2 3.00427117e+03 8.67858532e+02 4.29456787e+03 3 1.28909615e+04 -2.60860773e+03 -1.20530084e+04 4 -2.01703985e+03 5.02267116e+03 -3.50515202e+03 5 4.65034679e+02 1.24327799e+02 3.55201599e+02 6 -1.42412695e+02 1.78154961e+02 2.41792227e+02 7 5.45083810e+02 -9.70021645e+02 -9.69195963e+02 8 -1.34244510e+03 6.89977703e+02 -1.39105171e+03 9 -1.46420928e+02 1.74313908e+02 3.06870265e+01 10 -1.04942966e+03 5.18314364e+03 -5.18630450e+03 11 -9.49937556e+02 -5.71142190e+03 4.30678133e+03 12 -6.23787759e+02 4.08357067e+01 -1.76877514e+02 13 -5.22824484e+01 -3.05595544e+03 -2.10124130e+03 14 1.36655839e+03 9.40920839e+02 6.18963245e+02 15 2.42129086e+02 1.02197585e+02 5.39305378e+02 16 9.64475832e+02 2.51745543e+03 3.09444206e+03 17 -1.08943903e+04 -2.01469757e+03 1.61075226e+04 18 -2.18514578e+02 -1.06174559e+03 -1.53829502e+03 19 -7.38007145e+01 -1.04794857e+03 -8.75787486e+02 20 -4.55254975e+03 -8.77916933e+02 -3.17172351e+03 21 -4.44841903e+02 -6.06560868e+02 3.58690356e+02 22 1.42531601e+03 1.24005411e+03 1.40681242e+03 23 4.67873276e+01 -4.86235712e+02 -1.23065076e+02 24 4.00584586e+04 -2.75607768e+04 1.50408072e+03 25 -1.71752979e+02 -1.20835716e+02 -2.38173169e+02 26 3.64313828e+02 -7.00674478e+01 1.50433662e+02 27 -3.80528386e+04 2.98025061e+04 9.19891785e+01 28 -1.04517810e+02 2.33893068e+02 4.56817010e+02 29 5.27001597e+02 5.51170052e+02 -7.77396436e+02 30 4.56091808e+02 7.94508728e+01 -9.11302733e+02 31 5.85849870e+03 -8.54221305e+03 -7.62866403e+02 32 -6.55922129e+03 8.42226475e+03 5.66153014e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = H (Configuration in file "config-F-H.xyz") ----------------------------------------------------------------------------------------------------- Energy = -0.413416869491 Forces: 1 0.00000000e+00 0.00000000e+00 0.00000000e+00 2 4.35810521e-02 5.01492402e-02 2.85054719e-02 3 2.53577678e-02 3.37701115e-02 5.77122052e-03 4 3.21038182e-02 -3.26185342e-02 7.70441874e-02 5 8.12704304e-02 5.68933706e-02 9.56232432e-02 6 -6.29356174e-02 -5.89921276e-02 2.29940658e-02 7 -6.98467032e-02 5.66749479e-02 -6.72990143e-02 8 -2.19214923e-02 -5.03277634e-02 6.68431312e-02 9 2.93067195e-02 2.54458714e-02 4.12948926e-02 10 -3.72435622e-02 -1.97431607e-02 3.95355938e-02 11 -5.76910616e-02 -1.32073175e-02 1.19814878e-01 12 8.28472896e-02 -4.66985846e-02 1.99105710e-02 13 -2.13163995e-02 -5.30387679e-02 1.64056140e-02 14 -3.09180663e-02 -2.99713625e-02 3.95649504e-02 15 -2.89300768e-02 4.94489394e-02 -1.74657506e-02 16 5.07358108e-02 -3.54298983e-02 -2.47105780e-02 17 9.97426638e-03 9.75212941e-02 -4.16094202e-02 18 1.62977527e-01 1.62333835e-01 -3.94726983e-02 19 3.78047015e-02 5.56089433e-02 -2.90000097e-02 20 1.80203743e-02 -3.98834003e-02 -3.01123434e-02 21 -1.17317356e-02 1.06049640e-01 -1.82485668e-02 22 -7.48263180e-02 -3.23023615e-02 1.71103635e-02 23 -3.22198131e-02 3.22510636e-02 -3.32353729e-02 24 -2.14880059e-02 -3.43414225e-02 -7.65817304e-02 25 1.06748452e-01 3.72854091e-02 -9.48089586e-02 26 -9.12995343e-02 -5.97958582e-02 -3.60852952e-02 27 3.11943429e-02 -1.89246841e-02 -3.42776900e-02 28 1.66711939e-02 -2.19146019e-02 -3.37015710e-02 29 -1.53964466e-01 -1.99827303e-01 7.05551275e-03 30 -4.24325257e-02 -9.69631574e-03 3.60800235e-02 31 -4.54103378e-03 1.36217694e-02 -1.93349433e-02 32 3.47126646e-02 -2.03409712e-02 -3.76097767e-02 MONOATOMIC STRUCTURE (pbc=True)-- Species = H (Configuration in file "config-T-H.xyz") ----------------------------------------------------------------------------------------------------- Energy = -0.72222418745 Forces: 1 -1.28395906e-01 -1.55775498e-01 3.93194161e-02 2 5.10166060e-02 6.32009358e-02 3.08183545e-03 3 1.22613270e-02 -7.27275985e-02 1.17130044e-03 4 2.08347871e-02 -2.95362028e-02 8.76401586e-02 5 2.24301555e-01 3.17609386e-02 -5.78145449e-02 6 -6.77106221e-02 -7.91966340e-02 -3.07177166e-02 7 -4.93947668e-02 -1.22197863e-01 -2.09497598e-01 8 -2.19214923e-02 -5.03277634e-02 6.68431312e-02 9 -6.25055174e-03 6.16479779e-02 -1.02127501e-02 10 -6.03093199e-02 2.02547838e-02 5.66329064e-02 11 -5.76910616e-02 -1.32073175e-02 1.19814878e-01 12 3.30362670e-02 3.32458145e-03 -2.79364223e-02 13 -7.14435999e-02 -6.37839164e-02 -6.51638692e-02 14 4.41391756e-02 2.14012648e-01 1.36839694e-01 15 -5.77629250e-03 5.86904111e-02 -2.72892080e-02 16 7.84956745e-02 6.66507005e-02 -3.24069802e-02 17 1.25108319e-02 8.81038261e-02 -5.17457327e-02 18 1.62977527e-01 1.62333835e-01 -3.94726983e-02 19 4.94669027e-02 4.17901214e-02 -2.84402896e-02 20 -3.56083687e-02 -5.26498531e-02 -4.25785139e-02 21 -6.38378133e-03 7.98146884e-02 -4.77140078e-03 22 -2.59956348e-02 -5.32268961e-02 2.39257045e-02 23 -1.09371922e-01 3.25823562e-02 1.76168564e-01 24 -1.72749121e-02 -3.47949630e-02 -3.37980250e-02 25 9.63105031e-02 4.33331978e-02 -9.28296972e-02 26 -8.66801831e-02 -1.19587909e-02 -7.08102083e-02 27 7.06710037e-02 -2.84455558e-02 6.05100489e-02 28 2.25385562e-03 -5.05519290e-02 3.04775890e-02 29 -1.53964466e-01 -1.99827303e-01 7.05551275e-03 30 -3.86389238e-02 -4.81975941e-03 3.33779991e-02 31 4.85219695e-02 2.81189270e-02 2.15648667e-02 32 3.60138187e-02 2.74079145e-02 -3.89379487e-02 MONOATOMIC STRUCTURE (pbc=False)-- Species = He (Configuration in file "config-F-He.xyz") ----------------------------------------------------------------------------------------------------- Energy = 119.032691533 Forces: 1 1.68703807e-01 -1.75535519e+00 -4.07418825e+00 2 1.23391177e-01 -5.91627904e-02 -1.40030598e-03 3 6.23906811e+01 -3.62714486e+01 -1.02281871e+01 4 -3.06142654e+00 1.34259813e+00 2.94705583e+00 5 2.38879625e+00 -2.91635087e-01 -5.37113001e-01 6 -1.61808666e+01 -8.22172798e+01 -1.15435773e+02 7 -1.37645786e+01 -1.35670939e-01 -6.00105947e+00 8 1.32916067e+01 -1.03467006e-01 5.33597076e+00 9 -1.25868659e-01 4.80803544e-02 2.53723753e-03 10 -5.77426098e+03 3.82261101e+02 2.67127463e+03 11 5.78560138e+03 -3.88499772e+02 -2.66758792e+03 12 -1.13429816e+01 6.23586266e+00 -3.64776825e+00 13 -5.04687444e-01 -1.23941903e+00 -2.45409425e-01 14 5.18319056e-01 1.22671980e+00 2.06805795e-01 15 1.63447018e+01 8.34947895e+01 1.14200446e+02 16 -7.76404948e-02 1.47464344e-01 -1.55959340e-01 17 -9.65271021e+00 -9.76929187e+00 6.37437650e+00 18 -5.28734646e+01 3.95930563e+01 2.45183898e+00 19 -1.95465754e-02 5.67231584e-03 -2.65833420e-02 20 6.68729823e-03 1.25275517e-01 3.78093366e-01 21 4.36912288e-01 -7.58987546e-03 6.44544277e-01 22 -1.24819652e-01 -1.03471725e+00 1.25344490e+00 23 7.95563952e-03 2.40329448e-03 1.11630334e-02 24 -7.09890240e-04 -5.49810133e-04 -1.15343155e-02 25 1.09847075e+00 5.70101928e+00 1.79235863e+00 26 2.00774627e+00 4.11109199e-01 -1.14984216e+00 27 -1.32465613e+00 8.23850697e-01 4.99509901e-01 28 -2.18811272e+00 -2.75921474e-01 1.17072807e+00 29 3.79203362e-01 -1.11700820e+00 -1.67162101e-01 30 5.03726406e-02 7.77114515e-02 5.76152082e-02 31 9.52082343e-02 -2.36876828e-01 1.13659693e-01 32 5.92907123e-01 1.51845201e+00 5.55121911e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = He (Configuration in file "config-T-He.xyz") ----------------------------------------------------------------------------------------------------- Energy = 119.032691533 Forces: 1 1.68703807e-01 -1.75535519e+00 -4.07418825e+00 2 1.23391177e-01 -5.91627904e-02 -1.40030598e-03 3 6.23906811e+01 -3.62714486e+01 -1.02281871e+01 4 -3.06142654e+00 1.34259813e+00 2.94705583e+00 5 2.38879625e+00 -2.91635087e-01 -5.37113001e-01 6 -1.61808666e+01 -8.22172798e+01 -1.15435773e+02 7 -1.37645786e+01 -1.35670939e-01 -6.00105947e+00 8 1.32916067e+01 -1.03467006e-01 5.33597076e+00 9 -1.25868659e-01 4.80803544e-02 2.53723753e-03 10 -5.77426098e+03 3.82261101e+02 2.67127463e+03 11 5.78560138e+03 -3.88499772e+02 -2.66758792e+03 12 -1.13429816e+01 6.23586266e+00 -3.64776825e+00 13 -5.04687444e-01 -1.23941903e+00 -2.45409425e-01 14 5.18319056e-01 1.22671980e+00 2.06805795e-01 15 1.63447018e+01 8.34947895e+01 1.14200446e+02 16 -7.76404948e-02 1.47464344e-01 -1.55959340e-01 17 -9.65271021e+00 -9.76929187e+00 6.37437650e+00 18 -5.28734646e+01 3.95930563e+01 2.45183898e+00 19 -1.95465754e-02 5.67231584e-03 -2.65833420e-02 20 6.68729823e-03 1.25275517e-01 3.78093366e-01 21 4.36912288e-01 -7.58987546e-03 6.44544277e-01 22 -1.24819652e-01 -1.03471725e+00 1.25344490e+00 23 7.95563952e-03 2.40329448e-03 1.11630334e-02 24 -7.09890240e-04 -5.49810133e-04 -1.15343155e-02 25 1.09847075e+00 5.70101928e+00 1.79235863e+00 26 2.00774627e+00 4.11109199e-01 -1.14984216e+00 27 -1.32465613e+00 8.23850697e-01 4.99509901e-01 28 -2.18811272e+00 -2.75921474e-01 1.17072807e+00 29 3.79203362e-01 -1.11700820e+00 -1.67162101e-01 30 5.03726406e-02 7.77114515e-02 5.76152082e-02 31 9.52082343e-02 -2.36876828e-01 1.13659693e-01 32 5.92907123e-01 1.51845201e+00 5.55121911e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Hf (Configuration in file "config-F-Hf.xyz") ----------------------------------------------------------------------------------------------------- Energy = 447661.80572 Forces: 1 -6.28557456e+03 -5.90590815e+03 -4.31672552e+03 2 -3.07601985e+05 5.71963153e+04 -3.54654628e+05 3 -1.12802144e+05 -1.57750889e+05 3.19056845e+04 4 -2.33278611e+04 -2.18233237e+05 -1.26990015e+05 5 -3.21986391e+04 -2.97880066e+04 -6.12015904e+04 6 1.78931430e+04 6.07227518e+04 -5.81758922e+04 7 4.77488127e+04 -5.27754202e+04 8.20507632e+04 8 4.63270622e+05 5.67044087e+04 3.11850622e+05 9 -8.72525801e+04 9.39799466e+04 -1.15072470e+05 10 -1.68053471e+05 1.64940876e+05 -3.70428966e+04 11 9.56593964e+04 -1.81237693e+05 -4.72328304e+04 12 -1.25803696e+05 1.05345862e+05 -4.16808249e+04 13 1.38449043e+05 -1.59376615e+05 -1.68326277e+04 14 1.52502584e+04 1.54702307e+04 -6.75836977e+03 15 3.46511483e+04 -2.53285527e+04 2.30991198e+04 16 7.34283544e+03 3.39956324e+04 -4.75895218e+04 17 -1.21413737e+04 -2.48413419e+04 1.02069233e+04 18 3.22096423e+04 -1.80066839e+04 -4.01380053e+04 19 -4.11038211e+03 -1.03522045e+04 4.77076674e+03 20 -4.40569784e+04 -2.18841346e+04 3.87712738e+04 21 -5.66334358e+03 -1.69847557e+04 1.08229082e+04 22 9.16905081e+04 -1.05272367e+04 -1.19972237e+05 23 1.09168315e+04 -2.17152416e+04 1.54711121e+04 24 -8.85237495e+04 -2.65939689e+04 8.38212199e+04 25 -2.54816428e+04 1.71638395e+05 1.97450334e+05 26 4.27415367e+03 1.30816448e+05 1.48769405e+05 27 1.05800837e+05 -1.53431456e+05 3.77800790e+03 28 -1.09227300e+05 1.86501085e+05 2.51574577e+04 29 1.36257019e+04 -3.92484776e+04 -2.96296827e+04 30 4.75288662e+04 1.23807034e+04 2.34145698e+04 31 3.37382169e+04 4.29397311e+04 6.18213260e+04 32 -7.51929582e+03 4.13494383e+04 3.41268234e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Hf (Configuration in file "config-T-Hf.xyz") ----------------------------------------------------------------------------------------------------- Energy = 605118.062981 Forces: 1 3.40768343e+04 -5.55557305e+04 3.81499670e+04 2 -2.94878602e+05 5.56242679e+04 -3.31679319e+05 3 -1.08682444e+05 -1.24395117e+05 1.77667624e+04 4 1.23897905e+04 -2.32483853e+05 -1.17197092e+05 5 -2.36705906e+03 1.40378927e+04 -4.24549830e+04 6 -3.45931092e+04 8.07181882e+04 -4.93983080e+04 7 3.86025120e+04 -2.20776095e+04 8.87199960e+04 8 4.63251185e+05 5.67634813e+04 3.12004749e+05 9 -7.10153871e+04 9.50696186e+04 -1.08506031e+05 10 -2.32452603e+05 1.15058231e+05 8.04206199e+04 11 9.57206440e+04 -1.81406149e+05 -4.71617735e+04 12 -1.10601667e+05 8.63938292e+04 -3.16847204e+04 13 1.27966427e+05 -1.71153134e+05 2.88831731e+04 14 -3.63099439e+03 -1.12196102e+04 -2.85962221e+04 15 -1.27842257e+04 -3.36806577e+03 1.75644343e+04 16 3.76158637e+03 -5.20365874e+04 -8.20575130e+04 17 2.66614092e+03 -1.34408517e+04 1.43698591e+04 18 3.22663334e+04 -1.79776866e+04 -4.02194704e+04 19 2.58078352e+03 6.29462172e+04 -2.98327266e+04 20 -3.91444751e+04 1.73267040e+04 -2.32531233e+04 21 -7.64170505e+03 5.58043188e+04 5.45632890e+04 22 6.72671877e+04 -2.25022395e+04 -1.13476071e+05 23 -4.84696970e+03 -1.86264588e+04 1.31035077e+04 24 -8.94011367e+04 -2.55686933e+04 7.89674767e+04 25 1.51362626e+04 1.73195288e+05 2.00473819e+05 26 9.55431156e+02 1.04090828e+05 1.62951004e+05 27 1.04247168e+05 -1.54513901e+05 -1.43524566e+04 28 -1.47784006e+05 1.44976512e+05 4.52625694e+03 29 1.36023142e+04 -3.93270363e+04 -2.97036367e+04 30 3.70734568e+04 1.16291443e+04 2.17296374e+04 31 4.22885770e+04 3.98272445e+04 3.87910885e+04 32 6.59717494e+04 3.21909571e+04 -8.34121933e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Hg (Configuration in file "config-F-Hg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 467.766677363 Forces: 1 -2.94280646e+02 -1.37934249e+03 -1.12719641e+03 2 -6.12724717e+01 -7.65210790e+01 1.06646218e+01 3 6.22229289e+01 -4.71288886e+01 1.77693330e+01 4 2.19540723e+02 1.41026323e+03 1.08653732e+03 5 -2.94780965e+01 -4.47381422e+01 -5.96418818e+00 6 3.91104083e+01 3.93351872e+01 -1.64285985e+01 7 7.47906811e+01 -8.87720521e+01 -1.97478056e+01 8 -7.69035399e+01 5.66892081e+01 -1.49765818e+01 9 -1.81039641e+01 -2.55156824e+01 -1.23043441e+01 10 2.15110973e+01 3.04043777e+01 -1.70997684e+01 11 1.02388449e+02 -4.65457040e+01 -4.34398668e+01 12 -8.97935924e+01 8.62919363e+01 -2.42306917e+01 13 6.32718943e+01 7.68098206e+01 -2.31259664e+01 14 1.51613452e+00 2.58265856e+00 -3.29978004e+00 15 6.04383320e+00 5.10400645e+00 -1.44825797e+01 16 -1.10341392e+00 1.09985948e+01 -6.52112617e+00 17 -8.60365934e+00 -2.43907134e+00 8.25229113e+00 18 1.62796375e+01 -6.27895381e+00 2.12218056e+01 19 -2.24056565e+02 -1.49497141e+02 -1.17005034e+01 20 -2.34043485e+00 -1.41540087e+00 1.69196008e+00 21 -8.16172371e+00 -3.27450055e+01 -3.99493716e+01 22 2.06535126e+01 2.62976998e+01 4.87393035e+01 23 3.39799370e+02 -2.28313797e+02 1.43985262e+01 24 -1.23891648e+02 3.99954419e+02 6.14731516e+01 25 -6.27432478e+01 -5.60612548e+01 7.42041116e+01 26 3.56669478e+02 -2.60696031e+01 -3.34160218e+02 27 -1.57588164e+01 -2.59506402e+01 4.31870908e+01 28 -3.42615846e+02 7.96165289e+01 3.38059625e+02 29 1.93784524e+01 -1.04337497e+01 -2.57313830e+01 30 1.42316636e+01 1.39251229e+01 7.74826984e-01 31 3.01397887e+00 -2.97026972e+00 1.42873302e+00 32 -1.31457589e+00 1.24661430e+01 1.19564842e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Hg (Configuration in file "config-T-Hg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 510.338279707 Forces: 1 -2.86502903e+02 -1.37836101e+03 -1.12807184e+03 2 -6.16897619e+01 -7.59405071e+01 1.33879281e+01 3 6.28704305e+01 -4.34482305e+01 1.85085205e+01 4 2.24560999e+02 1.41122771e+03 1.08545627e+03 5 -3.83850883e+01 -4.38254418e+01 2.12189247e+01 6 3.52055698e+01 4.76630269e+01 -9.69598826e+00 7 6.30765892e+01 -7.83861634e+01 -2.51063094e+01 8 -7.67510836e+01 5.65346245e+01 -1.50763748e+01 9 -4.70849138e+00 -7.18037302e+00 1.97924384e+01 10 3.05593390e+01 2.47711058e+01 -4.13620120e+00 11 1.02234485e+02 -4.64087548e+01 -4.35224688e+01 12 -7.41137801e+01 8.58504721e+01 -2.03011093e+01 13 6.59969440e+01 7.66318035e+01 -1.61842139e+01 14 -7.16681894e+00 3.55164371e+01 2.63056108e+01 15 -7.81322269e-01 1.14251908e+00 -1.45646432e+01 16 -2.26395836e+00 4.42802430e+00 -2.46489076e+00 17 -1.08550023e+01 3.15652410e+01 -1.51748574e+01 18 1.61468667e+01 -6.37772682e+00 2.12782956e+01 19 -2.20719923e+02 -1.30488468e+02 -7.04552234e+00 20 -2.33157941e+00 -2.89152108e+01 -2.69891094e+01 21 -9.99328096e+00 -2.30262354e+01 -4.72736792e+01 22 1.87584141e+01 2.68704895e+01 4.94810913e+01 23 3.75763785e+02 -1.94028624e+02 -8.30100124e+00 24 -1.26692079e+02 4.04371171e+02 4.83325167e+01 25 -6.14365993e+01 -5.60624336e+01 7.45403280e+01 26 3.58342821e+02 -3.97495765e+01 -3.37767304e+02 27 -1.90357662e+01 -2.51955252e+01 3.68188009e+01 28 -3.45720228e+02 5.03214443e+01 3.49087895e+02 29 1.94739043e+01 -1.03076444e+01 -2.56290587e+01 30 7.07446288e+00 -2.05617401e+00 8.83868874e+00 31 -9.68143367e+00 -2.86282114e+01 -3.97622826e+01 32 -2.12355114e+01 -3.85077523e+01 1.40195413e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ho (Configuration in file "config-F-Ho.xyz") ----------------------------------------------------------------------------------------------------- Energy = 422895.340363 Forces: 1 -3.67954083e+03 -1.02979690e+05 -1.09765239e+05 2 1.20893692e+04 -2.55252460e+04 -1.90751162e+04 3 1.95031527e+04 -1.96217124e+04 -1.72419310e+04 4 -1.98611096e+04 9.58571469e+04 1.03902968e+05 5 1.71693149e+03 -3.87743306e+03 -1.83550757e+03 6 2.78973429e+05 -3.16414479e+05 -3.99493192e+04 7 3.88968914e+05 -2.47351401e+04 -3.93984317e+05 8 -2.36115301e+04 -3.98205206e+04 -1.42332538e+04 9 -2.42789624e+05 3.66951642e+04 -2.37561996e+05 10 -5.68481868e+04 1.42886397e+04 -7.06642857e+04 11 2.33922651e+05 -2.76617153e+04 2.15611598e+05 12 -4.90236859e+04 3.90052906e+04 -3.25480778e+04 13 -2.95381785e+05 2.57389290e+05 -5.78618057e+04 14 2.73781945e+04 9.26252706e+03 -2.69206215e+04 15 5.42977374e+04 7.97549742e+04 7.77886832e+04 16 3.67235690e+04 -7.46162415e+03 9.04326963e+04 17 -6.12153029e+04 -7.48968563e+04 -4.52747833e+04 18 3.27776460e+04 4.04577616e+04 2.17781827e+03 19 3.15712886e+04 -1.59527843e+04 3.34326052e+04 20 -2.25269844e+04 4.57173013e+04 5.34663577e+04 21 -3.94804820e+05 8.63753560e+03 3.84088563e+05 22 8.32055356e+04 5.16583353e+05 -3.47033405e+05 23 -3.52003281e+04 -5.32673029e+05 3.44774240e+05 24 -3.03036995e+04 9.94640307e+03 1.93575149e+04 25 -5.61624031e+04 -4.29642557e+04 3.15515182e+03 26 8.83609439e+04 2.49651849e+04 2.46153991e+04 27 1.66259688e+03 -1.04709763e+04 1.08681110e+04 28 -8.25386349e+03 2.69325239e+04 2.41906449e+04 29 -9.27582959e+03 1.88028525e+04 3.80652044e+03 30 3.61212050e+03 2.80402352e+03 -5.92987327e+02 31 5.06379573e+04 -3.40243126e+04 1.94771553e+04 32 -3.64633443e+04 5.19798028e+04 3.39662081e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ho (Configuration in file "config-T-Ho.xyz") ----------------------------------------------------------------------------------------------------- Energy = 712294.340794 Forces: 1 1.09624404e+03 -1.06574968e+05 -1.01813228e+05 2 9.41483083e+03 -4.44920522e+04 5.84116715e+03 3 7.35784194e+04 8.22243542e+04 -5.57057872e+03 4 -3.78587564e+03 8.96607878e+04 1.09090576e+05 5 1.94470449e+05 2.60622094e+05 -3.06792981e+03 6 2.72405865e+05 -3.19027829e+05 -2.30921816e+04 7 3.56309645e+05 1.49166083e+05 -5.28321676e+05 8 -2.38028917e+04 -3.97770728e+04 -1.41863464e+04 9 -2.41679746e+05 3.72744056e+04 -2.32819769e+05 10 -2.58298422e+05 -2.33507494e+05 -3.93370580e+04 11 2.33967503e+05 -2.77183673e+04 2.15769321e+05 12 -1.02307584e+05 -5.41503174e+04 -4.41484964e+04 13 -3.26341592e+05 2.50374870e+05 -7.67688920e+03 14 9.95193546e+04 9.89060839e+03 6.59913962e+04 15 4.29214107e+04 8.58975277e+04 7.93531328e+04 16 3.22721865e+04 -3.42351054e+04 9.77146075e+04 17 -4.52538285e+04 -5.05453272e+04 -7.25186673e+04 18 3.29105437e+04 4.04835176e+04 2.10759508e+03 19 1.86466537e+05 1.41899706e+05 1.20224495e+04 20 4.52812571e+05 7.87225409e+04 4.14996746e+05 21 -4.24359303e+05 4.39783040e+04 3.88076597e+05 22 -3.53069179e+05 5.37469511e+05 -7.12769753e+05 23 -9.16923051e+04 -5.72774706e+05 3.40347000e+05 24 -3.14292411e+04 7.50202854e+03 -7.84782336e+03 25 -3.67048072e+04 -5.21329338e+04 1.70706946e+03 26 8.93292933e+04 1.65568397e+04 2.72476353e+04 27 2.55730886e+03 9.42263558e+03 -1.77517430e+04 28 -1.74656536e+05 -1.48302558e+05 3.48008053e+04 29 -9.39494590e+03 1.87661004e+04 3.62288071e+03 30 5.23550330e+04 -1.87636576e+05 1.34292991e+05 31 7.85300743e+04 -1.97222926e+04 -2.90552988e+04 32 -8.81410127e+04 3.06856845e+04 -9.30045309e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Hs (Configuration in file "config-F-Hs.xyz") ----------------------------------------------------------------------------------------------------- Energy = 37265.6519965 Forces: 1 -1.27670926e+03 -1.97383631e+03 -2.10679819e+03 2 1.21756687e+04 4.97578117e+02 -2.33728947e+04 3 8.56752300e+02 -1.78487870e+03 -3.90743583e+02 4 -1.45657511e+04 -4.60116434e+03 1.70794642e+04 5 -1.92561536e+03 -1.69071076e+03 -4.00030523e+01 6 5.90164416e+03 -2.73813874e+03 -1.36759524e+03 7 1.34541032e+03 -1.15900791e+04 -1.21276173e+04 8 2.24967919e+04 -4.96077456e+04 -3.26257067e+04 9 -4.05756640e+03 2.44910992e+03 -1.49039055e+03 10 -7.47446460e+00 -1.15236011e+00 -6.37806800e+00 11 -3.18995332e+04 3.14590350e+04 9.24457934e+03 12 -1.22790898e+02 4.34843580e+02 -3.14529333e+02 13 -5.45964009e+03 3.77822054e+03 -2.89959064e+03 14 1.08867590e+02 1.89066585e+02 -8.18132250e-01 15 7.15926426e+03 3.79973594e+03 1.02977563e+03 16 4.52956073e+02 4.39132457e+02 -1.96089810e+03 17 -7.39312395e+02 -9.79909463e+02 -1.52068105e+02 18 4.95743200e+04 -1.06300123e+04 -5.16053816e+04 19 2.02590568e+03 -5.06107348e+03 4.34013930e+03 20 -5.18395047e+04 1.37130028e+04 5.00139073e+04 21 -8.07293603e+02 -1.41624910e+03 -3.45965051e+02 22 1.89505635e+03 1.77335501e+04 -2.02920810e+03 23 9.88923596e+02 -8.09556048e+03 1.49976761e+04 24 -2.46914290e+03 -2.59081070e+03 6.42611722e+03 25 -1.14894923e+04 1.63171882e+03 -7.30719754e+03 26 -1.57671145e+03 1.04313553e+03 3.43187595e+01 27 1.14321002e+04 -1.44688265e+03 7.69077046e+03 28 -2.32475169e+02 8.23523620e+02 9.10312001e+02 29 9.04210722e+03 2.55909674e+04 2.64260272e+04 30 1.57373191e+03 -2.71541873e+02 5.18706125e+02 31 1.00176897e+03 7.41264479e+02 5.14470243e+02 32 4.37744107e+02 1.55861137e+02 9.17520083e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Hs (Configuration in file "config-T-Hs.xyz") ----------------------------------------------------------------------------------------------------- Energy = 48152.1200581 Forces: 1 7.41770523e+03 -7.01213420e+03 -2.70859792e+03 2 1.21847798e+04 5.11617411e+02 -2.33330945e+04 3 6.41157825e+02 -8.58045387e+01 -1.81448473e+03 4 -1.40539733e+04 -4.43192125e+03 1.69410701e+04 5 -2.00339075e+03 -1.63855218e+03 1.88909404e+02 6 -2.32628963e+03 -2.12386827e+03 3.43358828e+02 7 -4.72091325e+03 -1.15350427e+04 -1.16063610e+04 8 2.25061622e+04 -4.96174710e+04 -3.26316836e+04 9 1.21074819e+03 6.96086144e+03 -1.04522372e+02 10 -1.31064774e+02 -2.69956293e+02 4.03167093e+02 11 -3.19070394e+04 3.14605034e+04 9.24122227e+03 12 6.96536893e+02 1.75783811e+02 -6.91822708e+02 13 -9.96675519e+03 4.49237120e+03 4.11652607e+03 14 -3.80100095e+03 -1.03917953e+02 3.18927366e+03 15 6.31874622e+03 3.66013844e+03 1.71709497e+03 16 8.80057516e+02 -3.71976013e+03 -4.99437121e+03 17 7.23020022e+03 -5.22909581e+03 2.10801342e+03 18 4.95611976e+04 -1.06362863e+04 -5.15916529e+04 19 1.92977956e+03 -4.63987333e+03 4.26246768e+03 20 -5.08062735e+04 1.36302441e+04 4.97314225e+04 21 -7.88262999e+02 1.06143341e+04 -3.84651732e+03 22 -2.15547604e+03 2.16558001e+04 -2.65029291e+03 23 -1.34762208e+03 -9.50579737e+03 1.30837637e+04 24 -3.03051031e+03 -3.54968746e+03 4.79780459e+03 25 -4.73645397e+03 -1.79621197e+03 -6.24386424e+03 26 -2.02705764e+03 -9.99856309e+02 1.29330627e+03 27 1.14135493e+04 -1.47282665e+03 7.65600680e+03 28 3.45089222e+03 1.04318006e+03 -1.80440305e+03 29 9.05624485e+03 2.55930341e+04 2.64351311e+04 30 -5.86383938e+03 2.73361573e+03 -3.06262613e+02 31 4.36239872e+03 3.57970611e+03 -8.44535041e+03 32 8.05766835e+02 -7.74312638e+03 7.26474301e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = I (Configuration in file "config-F-I.xyz") ----------------------------------------------------------------------------------------------------- Energy = 19708.1565162 Forces: 1 -7.12856616e+02 -2.94496853e+02 -7.89409360e+02 2 4.90904649e+03 -7.57047263e+03 -1.24917146e+03 3 1.89426365e+03 -1.24723004e+03 5.44391053e+02 4 -1.63542239e+03 1.12129757e+03 3.93261343e+02 5 -5.56779722e+02 -7.42800957e+02 -5.60957742e+02 6 1.65869946e+04 -2.39196003e+04 -2.12037043e+03 7 2.24437702e+03 -1.96650889e+03 5.42122733e+02 8 -3.51814374e+03 8.61445905e+02 1.68181127e+03 9 -5.75466946e+03 5.26615278e+03 -1.97461700e+03 10 1.17409678e+03 2.10903227e+02 -1.01653906e+03 11 8.43560833e+02 2.23492238e+03 2.11725440e+03 12 -1.11353996e+03 4.14542210e+02 8.25274961e+02 13 -1.67798693e+04 2.37178959e+04 -2.98894795e+03 14 7.30423206e+02 7.40874961e+02 -9.29467705e+02 15 2.90145139e+03 8.42791540e+02 1.94876859e+03 16 -1.00770628e+04 2.64699537e+03 -1.35485310e+04 17 -4.17218823e+03 -2.45075762e+02 -2.98889479e+03 18 1.23799486e+03 -1.34373120e+03 -1.43630173e+03 19 4.09413905e+03 -5.97680617e+02 2.99401926e+03 20 -1.49524955e+03 -7.74133506e+02 1.12487989e+03 21 -8.04648395e+03 -4.59732393e+03 -5.69315335e+03 22 2.91800969e+03 4.06039801e+03 -4.53986224e+03 23 7.57555468e+03 -1.53411688e+03 7.87474974e+03 24 -1.11729673e+04 -1.08314428e+04 4.17230058e+03 25 -3.78996080e+03 -2.73822845e+03 -2.67407779e+03 26 2.54974641e+03 2.42082211e+03 -1.10150921e+03 27 5.39250345e+03 -2.68423209e+03 2.62527235e+03 28 -4.01403894e+03 5.75618759e+03 2.59274964e+03 29 -8.79487757e+02 -4.72300426e+03 3.52076742e+03 30 9.31562120e+03 3.57053360e+03 1.09708349e+04 31 1.45744312e+04 5.14875078e+03 -5.36089854e+02 32 -5.22349398e+03 6.79556527e+03 2.19442574e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = I (Configuration in file "config-T-I.xyz") ----------------------------------------------------------------------------------------------------- Energy = 26875.0372779 Forces: 1 -5.69309219e+02 5.83191412e+03 -5.56438361e+03 2 4.98558859e+03 -7.58907880e+03 -1.02925995e+03 3 2.15243263e+03 -8.27931629e+02 5.93134204e+02 4 -5.93095871e+02 1.44834494e+03 7.45731231e+02 5 -7.64710713e+02 -4.35286183e+02 -3.83258502e+02 6 1.78951280e+04 -2.44687392e+04 2.63336764e+01 7 1.23214661e+03 -1.77959688e+03 5.63931638e+02 8 -3.51336734e+03 8.56721410e+02 1.67822762e+03 9 -5.28917632e+03 5.22934382e+03 -1.74896089e+03 10 1.99502009e+03 5.73036647e+01 1.30612150e+02 11 8.41407694e+02 2.23908834e+03 2.11183253e+03 12 2.14735930e+03 -5.21217637e+03 7.23528183e+03 13 -1.92552479e+04 2.59389881e+04 8.12391677e+03 14 -2.75966560e+03 -2.33657001e+02 -2.72273450e+03 15 1.88541311e+03 1.00246098e+03 2.53722139e+03 16 -1.01429512e+04 2.38068202e+03 -1.36118499e+04 17 -2.62424049e+03 2.38744547e+02 -4.19437212e+03 18 1.23456260e+03 -1.34548820e+03 -1.43104664e+03 19 4.86024855e+03 7.13154522e+02 2.94817903e+03 20 -1.47605025e+03 -9.91948565e+02 6.52721448e+02 21 -1.74342409e+04 7.58811394e+03 -1.91061861e+03 22 2.87303801e+03 4.06487518e+03 -4.52746159e+03 23 6.02622308e+03 -9.94167075e+02 8.92785505e+03 24 -1.32748093e+04 -1.38692996e+04 -2.79809694e+03 25 -3.70219917e+03 -2.74001516e+03 -2.64706772e+03 26 2.67982734e+03 1.90624781e+03 -1.39618605e+03 27 5.71895400e+03 -2.89894567e+03 1.74743654e+03 28 -5.19306349e+03 4.50097720e+03 2.07073123e+03 29 -8.76368312e+02 -4.71908045e+03 3.52086047e+03 30 1.85194097e+04 -8.82593648e+03 7.08226181e+03 31 1.76635318e+04 6.36931617e+03 -6.73701321e+03 32 -5.24179512e+03 6.56507065e+03 6.04161048e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = In (Configuration in file "config-F-In.xyz") ----------------------------------------------------------------------------------------------------- Energy = 8502.8099768 Forces: 1 -9.86038748e+02 -2.26522392e+03 -1.77497714e+03 2 6.69509120e+02 2.98333300e+02 -8.41776616e+02 3 9.80557780e+02 -1.67292799e+03 -8.76694004e+02 4 -8.33546327e+02 2.38074970e+03 1.48346375e+03 5 -1.46714946e+03 -1.68686210e+03 -7.04751233e+02 6 3.74363633e+03 8.36425261e+02 -3.00197183e+03 7 4.33345908e+02 -5.01625976e+02 6.23649364e+02 8 -2.61300367e+03 -1.60985811e+03 4.14903438e+03 9 -5.28377254e+02 -4.80538007e+02 -7.45426315e+01 10 4.45086676e+02 5.07270181e+02 -1.51360441e+02 11 -1.49887531e+03 -2.46354711e+03 -1.47078118e+03 12 -9.74517868e+01 8.83214328e+01 5.75099197e+01 13 -4.72906463e+02 1.15980531e+03 -2.37654163e+03 14 2.53475159e+02 1.45578352e+02 -2.34346944e+02 15 1.09664098e+03 1.11264140e+03 4.66148530e+02 16 1.09067445e+03 1.60336270e+03 3.57225896e+02 17 -1.18860310e+03 -7.00330438e+02 4.11471409e+02 18 1.01718546e+03 1.99706159e+03 -2.83792385e+02 19 -2.11455364e+03 -7.22105971e+02 3.17682587e+03 20 -6.64220480e+02 -3.22018909e+03 5.55144767e+03 21 2.18741469e+03 -8.17317558e+02 -1.92395930e+03 22 3.67311464e+02 -1.68754447e+03 -1.45375737e+03 23 2.01516347e+02 -1.12878642e+02 2.06923904e+02 24 -1.12082253e+02 -5.72922181e+03 6.74854353e+03 25 -6.20446174e+02 3.36238871e+03 -5.71705404e+03 26 -4.12183254e+02 2.16598064e+03 6.19411829e+02 27 3.06741881e+03 -3.16381571e+03 1.50933552e+03 28 -3.61330580e+03 2.74886043e+03 5.15085439e+01 29 -1.36688853e+03 5.46489104e+03 -7.41258995e+03 30 5.35673447e+01 7.03337166e+01 -5.82994318e+01 31 1.84282426e+03 1.86351490e+03 2.09409877e+03 32 1.13946747e+03 1.02846826e+03 8.50597229e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = In (Configuration in file "config-T-In.xyz") ----------------------------------------------------------------------------------------------------- Energy = 12254.006679 Forces: 1 -4.44235024e+02 -1.90267710e+03 -2.09627200e+03 2 6.34647737e+02 4.04059517e+02 -4.81499921e+02 3 1.10324337e+03 -1.44455644e+03 -8.72745311e+02 4 -6.33106927e+02 2.34949240e+03 1.52775904e+03 5 -7.40642294e+03 1.71656196e+03 2.13539750e+03 6 3.46070132e+03 1.30225912e+03 -2.53526285e+03 7 -1.17903071e+03 2.03081406e+03 2.04674937e+03 8 -2.60957227e+03 -1.61257259e+03 4.14711780e+03 9 -1.96402309e+02 -1.09528245e+03 1.12743231e+03 10 7.43268656e+02 4.94151613e+02 2.95925157e+02 11 -1.50120917e+03 -2.46116931e+03 -1.47313749e+03 12 1.48271365e+03 -2.07759647e+03 -6.87942862e+02 13 -4.78653272e+02 1.30481724e+03 -2.11521221e+03 14 2.81587990e+03 -5.06997785e+03 -9.00620265e+02 15 6.33993951e+02 1.00589458e+03 7.85624571e+02 16 1.07468600e+03 1.51357114e+03 3.78317193e+02 17 -3.64960353e+02 3.49659656e+02 1.07801690e+03 18 1.01483798e+03 1.99367870e+03 -2.81861488e+02 19 -2.15411957e+03 -7.55506410e+02 2.87387075e+03 20 3.80528840e+02 -3.89329125e+03 5.71600677e+03 21 2.19381204e+03 -1.33867297e+02 -2.28132161e+03 22 -4.61279452e+02 -1.88506727e+03 -1.56298168e+03 23 3.05867895e+03 2.02404478e+02 -3.82645023e+03 24 -1.04035277e+02 -5.79456789e+03 6.32256408e+03 25 8.02503554e+02 3.58989614e+03 -6.19100353e+03 26 -4.38377067e+02 2.04804646e+03 6.43161041e+02 27 3.16496660e+03 -3.39217650e+03 1.13180395e+03 28 -3.16759630e+03 3.36511224e+03 -1.11114306e+03 29 -1.36418484e+03 5.46628788e+03 -7.40970886e+03 30 -1.11598341e+03 -5.14257636e+02 2.00481790e+02 31 -9.03994300e+01 2.55801084e+03 2.29554182e+03 32 1.14510578e+03 3.37848443e+02 1.12139332e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ir (Configuration in file "config-F-Ir.xyz") ----------------------------------------------------------------------------------------------------- Energy = 45498.5920743 Forces: 1 -5.15125695e+03 -9.24199735e+02 -5.59744490e+03 2 -1.14769920e+04 -3.18491115e+03 -9.16659369e+03 3 9.64059646e+03 -4.25638844e+03 1.71743512e+03 4 -3.30719776e+03 5.98926966e+03 5.27787789e+02 5 1.25926499e+02 -4.04353748e+02 -4.71000870e+02 6 8.59543408e+01 2.80859595e+02 -3.21549425e+02 7 9.04194639e+01 -3.04079322e+02 3.22947905e+02 8 8.52628266e+03 -3.81938636e+03 8.51914302e+03 9 -3.82008392e+02 1.32242257e+02 -1.14417116e+02 10 -1.72509293e+04 2.11744260e+04 -4.99397176e+03 11 -1.15187852e+03 -7.01201631e+03 -5.98570853e+03 12 -5.61216009e+03 2.36445165e+03 -6.31655567e+03 13 2.15814450e+04 -1.59631405e+04 3.23095049e+03 14 8.53584779e+02 5.25937510e+02 -3.82121507e+02 15 1.16146228e+03 -2.32357642e+03 -3.02355144e+03 16 -2.04217236e+04 4.51694965e+03 -2.05516234e+04 17 -2.41472490e+03 -1.55922145e+03 2.66512179e+03 18 1.26131911e+04 1.72126239e+03 -2.40671402e+04 19 -4.03820355e+03 -4.69947344e+03 8.82890876e+03 20 -2.11910598e+04 -4.48425795e+03 1.78954118e+04 21 8.38278116e+03 -2.41013577e+03 -7.29926254e+03 22 1.18875142e+03 -7.08817278e+03 -1.01846179e+04 23 3.26110200e+02 -2.90241798e+02 2.22078925e+02 24 -4.38247647e+03 -8.34953897e+02 6.76670955e+03 25 -1.43181454e+04 -1.50645559e+04 -2.32912040e+04 26 3.73438713e+03 1.32844980e+04 8.36677487e+03 27 -2.10167631e+04 -7.79716998e+03 2.72267916e+04 28 2.66118012e+03 1.68582204e+04 2.69370356e+04 29 1.94848621e+04 -1.68694298e+04 -5.13892444e+04 30 2.35199916e+04 3.33519683e+03 1.86968558e+04 31 4.92169835e+03 6.28953355e+03 5.01437949e+03 32 1.32168950e+04 2.28168172e+04 3.62176748e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ir (Configuration in file "config-T-Ir.xyz") ----------------------------------------------------------------------------------------------------- Energy = 65858.6003668 Forces: 1 9.29920646e+03 -3.59059084e+03 -1.25804372e+04 2 -1.16159551e+04 -3.27800224e+03 -8.48248203e+03 3 3.67126007e+04 4.14439730e+04 -4.52404385e+02 4 -2.59902527e+03 5.92854762e+03 6.12138090e+02 5 6.37706493e+03 8.64055855e+03 9.91507258e+02 6 -5.11953975e+03 4.95120515e+03 2.09012554e+03 7 -9.92687310e+03 1.58627569e+03 6.62744849e+03 8 8.53049051e+03 -3.83103591e+03 8.51610759e+03 9 9.10861741e+02 -6.59976097e+02 2.78132872e+03 10 -2.17942256e+04 1.37826800e+04 -1.22781087e+03 11 -1.16149054e+03 -6.99941256e+03 -5.99280750e+03 12 -3.00175994e+04 -4.82981133e+04 -7.53534537e+03 13 2.02103142e+04 -1.87311894e+04 9.80301002e+03 14 1.56509711e+03 -3.77568085e+02 1.35122536e+03 15 1.04461249e+02 -2.28478496e+03 -3.40019828e+03 16 -2.15003422e+04 2.75778622e+03 -2.05487421e+04 17 -1.15684492e+03 3.83901229e+03 7.49526198e+03 18 1.26032171e+04 1.71268546e+03 -2.40638744e+04 19 -4.35306508e+03 -4.34326743e+03 8.28051998e+03 20 -1.78570495e+04 -4.86415989e+03 1.55681903e+04 21 8.49356119e+03 -1.21453159e+03 -6.70878631e+03 22 9.14423175e+02 -7.04214167e+03 -1.02461241e+04 23 -6.72946976e+02 -1.06790149e+02 2.21328110e+02 24 -6.71688813e+03 -2.68847662e+02 4.20388890e+03 25 -4.12770104e+03 -1.23668055e+04 -2.81793129e+04 26 3.89159793e+03 1.18435299e+04 8.60651529e+03 27 -2.13655933e+04 -8.13393155e+03 2.55276577e+04 28 6.88881490e+02 1.75255775e+04 2.23971895e+04 29 1.94940485e+04 -1.68733308e+04 -5.13769719e+04 30 1.98943235e+04 1.82474852e+03 1.87630815e+04 31 -4.22358853e+03 2.92323285e+03 9.36202946e+03 32 1.45185788e+04 2.45046668e+04 2.75967436e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = K (Configuration in file "config-F-K.xyz") ----------------------------------------------------------------------------------------------------- Energy = 538105.3388 Forces: 1 -4.07361196e+05 -9.94384582e+04 -6.03830284e+05 2 -1.28694298e+04 -5.69655189e+04 -7.49278381e+04 3 4.54170974e+05 4.23420140e+04 5.63536995e+05 4 -4.56671717e+04 4.80899852e+04 1.14929457e+04 5 -6.91327194e+04 -1.43947045e+04 -7.13471911e+04 6 2.72260648e+04 -1.07184806e+05 -1.41859515e+05 7 7.26789040e+04 -1.67786581e+04 6.49126986e+04 8 2.34335903e+04 -8.55230530e+03 -1.75411521e+04 9 -9.54150266e+04 -4.16331028e+05 -4.41834060e+05 10 -4.69106411e+03 7.25132056e+04 -4.08398089e+04 11 -5.82800177e+04 2.42616227e+04 1.22786424e+05 12 3.88018410e+04 4.98402109e+05 3.66245552e+05 13 3.59349840e+04 -8.56605365e+04 -1.09511923e+05 14 8.94386876e+04 4.70209284e+04 -6.09092797e+04 15 1.22011487e+04 1.12033773e+05 1.45584775e+05 16 -2.31349722e+04 6.76524352e+04 7.63074599e+04 17 -1.73891372e+04 -1.56789885e+04 2.73467363e+04 18 -1.24969059e+05 -3.63810584e+04 -6.25203033e+04 19 -4.83807815e+04 -5.91004684e+04 2.89736200e+04 20 -1.01563601e+04 -3.48979179e+01 8.83884905e+03 21 -2.77778423e+04 -6.25064942e+04 -5.06144802e+04 22 3.94518211e+04 -1.05643004e+04 -3.51495355e+04 23 3.82981664e+04 -9.58412488e+03 3.57808318e+04 24 2.50776025e+05 -2.33875827e+05 1.25601394e+05 25 -2.08620229e+04 -8.83221591e+04 8.30676895e+04 26 -4.92673156e+04 4.41472534e+04 -5.03767251e+04 27 -2.04644202e+05 1.99201676e+05 1.25053292e+05 28 -1.62134610e+04 6.78018267e+03 1.47862661e+04 29 9.24104211e+04 1.14905632e+05 -1.25715539e+05 30 1.69586957e+04 4.18828787e+03 1.07303740e+04 31 8.56272065e+03 2.21552711e+04 3.10385706e+04 32 3.58677345e+04 1.76599579e+04 4.48931609e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = K (Configuration in file "config-T-K.xyz") ----------------------------------------------------------------------------------------------------- Energy = 708411.963094 Forces: 1 -4.43415915e+05 -5.91976062e+04 -5.90224046e+05 2 -2.25067150e+04 -8.52466421e+04 6.51009753e+02 3 4.56281806e+05 6.24018288e+04 5.70733084e+05 4 5.28212509e+04 7.88189820e+04 4.84841789e+04 5 -7.55101248e+04 2.07312324e+04 -7.23644306e+04 6 -1.56838516e+04 -1.40580979e+05 -1.23605206e+05 7 2.26755970e+04 -4.60939661e+04 6.23634872e+04 8 2.33043933e+04 -8.33791936e+03 -1.74918793e+04 9 -1.44821430e+04 -3.93772813e+05 -4.66585735e+05 10 2.39929803e+04 2.03262485e+04 -3.48062580e+04 11 -5.82509428e+04 2.42319667e+04 1.22965054e+05 12 4.43605122e+04 4.74584311e+05 3.57302501e+05 13 4.21128117e+04 -8.80233726e+04 -8.93583582e+04 14 1.06593833e+05 3.89395516e+04 -2.96264340e+04 15 -7.08621378e+04 9.30405363e+04 1.74652223e+05 16 -3.55392428e+04 3.61364716e+04 9.11466526e+04 17 -7.44645738e+03 2.78987245e+03 3.49407616e+04 18 -1.24926719e+05 -3.63615910e+04 -6.25802195e+04 19 -3.76552268e+04 -6.07962061e+04 -4.49300274e+03 20 1.66168030e+05 -4.77484299e+04 6.77258824e+04 21 -3.02415017e+04 -4.19908884e+04 -5.55878075e+04 22 -8.25804615e+04 -7.74705927e+03 -1.18100693e+05 23 3.10857379e+04 -1.47740193e+04 3.20109286e+04 24 2.53535701e+05 -2.34073170e+05 1.18795914e+05 25 1.00904252e+03 -8.99198996e+04 8.33191620e+04 26 -4.89525350e+04 3.93502185e+04 -5.04443202e+04 27 -2.04728701e+05 2.35980284e+05 5.38611005e+04 28 -1.20641390e+04 3.71177874e+03 6.73824595e+03 29 9.23391853e+04 1.14875081e+05 -1.25783222e+05 30 1.02620084e+03 -3.79982461e+03 1.39355885e+04 31 -4.23546105e+04 1.03486741e+05 -9.88492859e+03 32 9.89434184e+03 9.05928179e+03 1.13107670e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Kr (Configuration in file "config-F-Kr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 18.3533681796 Forces: 1 -3.36582113e+00 -9.56754097e+00 -6.87624842e+00 2 6.85669553e-01 4.48569868e+00 -9.52959273e+00 3 1.02472121e+01 -1.08539510e+01 9.52238342e+00 4 -7.52371694e+00 1.58418198e+01 7.01774242e+00 5 -2.21095193e+00 -2.32066402e-01 -2.62215814e+00 6 3.56976199e+00 -5.11363012e-01 -1.84119732e+00 7 2.34908562e+00 1.68428695e-01 2.39226491e+00 8 -2.23625859e+00 -1.18259532e+00 3.66641460e+00 9 -4.68728299e-01 -1.90788294e-01 -7.51840002e-01 10 -8.45151835e-01 2.51657585e+00 -4.07459383e+00 11 -2.07518114e-01 -3.18731538e+00 1.97308913e+00 12 -3.96857875e-01 4.97264761e-01 1.58113582e-01 13 -1.40541074e+00 1.73187291e+00 -1.79411973e+00 14 -4.16026036e-01 7.31493126e+00 -7.50424363e+00 15 8.84981314e-01 -7.74503055e+00 7.09842703e+00 16 3.17735889e+01 -8.60684243e+00 -2.81676774e+01 17 -8.45654386e+00 -1.46505258e+00 -1.31160074e+01 18 1.12971220e+00 7.69498409e-01 -6.99506397e-01 19 6.75465590e+00 -1.64444059e+00 1.28965854e+01 20 -5.21404393e-01 4.65774074e-01 5.60672714e-01 21 -5.94739402e+00 -3.28136974e+00 -6.64494567e+00 22 1.74159190e+00 -3.04105397e+00 -8.16637647e+00 23 7.93926956e+00 -1.96069751e+00 7.68285748e+00 24 -1.23114994e+01 -8.28768675e+00 5.27339596e+00 25 -3.24999605e-01 -6.61632880e-02 -1.49311005e-01 26 -3.01872680e+01 9.54959799e+00 3.04031547e+01 27 -1.22407586e-01 4.86799401e-01 8.99915356e-01 28 -7.01562050e-02 2.80449090e-01 1.57044943e-01 29 -2.69262842e-01 1.59726180e+00 -1.70676661e+00 30 3.20504092e+00 3.57293318e-02 -2.44837774e+00 31 1.02399185e+01 1.57329445e+01 3.54339355e+00 32 -3.23311119e+00 3.49311146e-01 2.84750729e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Kr (Configuration in file "config-T-Kr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 23.7715403595 Forces: 1 4.80229724e+00 -8.17322819e+00 -1.51841337e+01 2 1.76429509e+00 9.59252756e+00 -4.14876834e+00 3 1.02152449e+01 -1.09064385e+01 9.48837240e+00 4 -7.17078438e+00 1.59987216e+01 7.09651764e+00 5 -6.14055228e+00 5.50865993e+00 -3.55823462e+00 6 2.84877187e+00 -9.75145489e-01 -1.32303764e+00 7 -5.93237174e+00 1.04887470e+00 1.15599965e+01 8 -2.20090665e+00 -1.19869345e+00 3.62088991e+00 9 -1.38991710e-01 3.43109557e-01 -2.32980553e-01 10 -8.52083671e-01 2.58880853e+00 -4.09164323e+00 11 -2.45526228e-01 -3.16732673e+00 1.94070394e+00 12 1.14896810e+01 5.06145443e+00 2.38114590e+00 13 -2.27257719e+00 8.81857408e+00 6.66620848e+00 14 -7.48797645e-01 3.15072093e-01 -1.05600040e+01 15 -6.80355597e+00 -1.35366707e+01 7.85700830e+00 16 3.17506210e+01 -8.65792352e+00 -2.82745043e+01 17 -8.54757003e+00 -1.30444654e+00 -1.31760726e+01 18 1.11432699e+00 7.44675713e-01 -6.60988010e-01 19 6.15924322e+00 -6.28645935e+00 7.66580077e+00 20 2.78794739e-01 3.11095535e-01 5.14163727e-01 21 -7.41036171e+00 2.48391884e+00 -1.04090525e+01 22 1.58486119e+00 -3.07122322e+00 -8.34166321e+00 23 7.90114516e+00 -1.68115176e+00 7.68345089e+00 24 -1.11801136e+01 -1.54903499e+01 -2.25164853e+00 25 -3.01212423e-01 -4.54595215e-02 -1.12413284e-01 26 -3.04675235e+01 9.27620186e+00 3.03209491e+01 27 -6.80712851e-01 5.97952447e-01 -1.28193925e-01 28 -4.66106608e-01 -2.96262057e-01 1.44645305e-01 29 -2.52788944e-01 1.61248986e+00 -1.67142904e+00 30 5.11334057e+00 -2.19374288e+00 -2.24321311e+00 31 1.04514944e+01 1.60623275e+01 2.79949983e+00 32 -3.66158015e+00 -3.37994245e+00 6.62862779e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = La (Configuration in file "config-F-La.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2215813.71946 Forces: 1 -3.09656003e+05 -2.38242258e+05 -2.52897730e+05 2 1.57369646e+05 3.05696220e+05 -1.95737652e+05 3 1.66334802e+05 -2.30955396e+05 3.62954477e+05 4 -1.68787488e+05 1.78789988e+05 -1.44083236e+05 5 -2.00083544e+05 -2.82731855e+05 -1.17319775e+05 6 6.02180928e+05 -2.19992351e+05 5.03220619e+04 7 1.29640924e+05 -1.38561687e+05 5.08602553e+04 8 1.35396189e+05 -2.20081224e+05 -1.10052829e+05 9 -8.89337185e+04 -2.19735609e+05 -2.53067312e+05 10 -2.77161148e+04 8.29134175e+05 -8.65282567e+05 11 -1.53507910e+05 -7.36846703e+05 4.34451865e+05 12 -2.13529546e+05 2.35435526e+05 2.67434642e+05 13 -3.66709742e+05 4.58473863e+05 -3.09047260e+05 14 5.39180986e+04 1.88268699e+05 -1.71834682e+05 15 2.12617580e+05 -4.29818735e+05 -1.79714524e+05 16 -4.12962762e+05 6.82511441e+05 -7.01905711e+05 17 9.55104402e+03 -4.90280896e+05 -2.54080156e+05 18 -3.03619897e+04 -4.57820683e+05 -3.30995619e+05 19 -5.74801402e+04 -7.01323975e+04 6.84625081e+04 20 -8.66195295e+04 3.02484823e+05 4.93935075e+05 21 -6.39858288e+05 -1.50204885e+05 -4.12390640e+05 22 2.15458312e+05 6.07157010e+05 -3.88034219e+05 23 5.12780466e+05 -5.03246973e+05 7.90164968e+05 24 2.92955068e+05 -3.42624529e+05 2.09920572e+05 25 -1.76345673e+05 1.11703537e+05 -2.83272697e+03 26 4.51651613e+05 2.03529859e+05 -4.37207742e+05 27 -2.82022855e+05 6.45060135e+05 3.92172054e+05 28 -5.08484663e+05 -6.42108771e+04 4.70909871e+05 29 -7.16745404e+05 -9.27147924e+05 5.54907118e+05 30 1.42807379e+06 8.76344826e+05 8.58606258e+05 31 3.24985071e+05 -2.80330272e+05 2.11097121e+04 32 -2.53108161e+05 3.78375151e+05 1.00272943e+05 MONOATOMIC STRUCTURE (pbc=True)-- Species = La (Configuration in file "config-T-La.xyz") ----------------------------------------------------------------------------------------------------- Energy = 3841760.6241 Forces: 1 -4.70426909e+05 -1.52842396e+05 -7.03432846e+04 2 -1.14899166e+05 3.06432292e+05 1.42387109e+05 3 1.55721153e+05 -1.26743434e+05 4.03062787e+05 4 3.78764628e+05 3.37670639e+05 1.03052882e+05 5 -2.13051827e+05 7.93607355e+04 -3.52374370e+05 6 2.02913423e+05 -2.23122050e+05 -2.32437873e+05 7 -3.43828329e+05 -1.43179690e+05 -2.04347902e+05 8 1.35012364e+05 -2.19754650e+05 -1.09209536e+05 9 1.72495271e+04 -2.80713919e+05 -2.46211796e+05 10 3.38566441e+04 6.46076245e+05 -8.60631270e+05 11 -1.53340108e+05 -7.37770241e+05 4.34971225e+05 12 5.17284008e+05 3.60477302e+05 5.49985926e+05 13 -7.03801254e+05 9.38551912e+05 3.21468440e+06 14 -2.46935170e+05 2.20359347e+05 -4.58444464e+05 15 -2.64187391e+05 -6.68929055e+05 -1.94487690e+05 16 -4.89100054e+05 3.03686727e+05 -4.56537810e+05 17 4.89567263e+05 -4.18968636e+05 -2.04904984e+04 18 -2.98709319e+04 -4.57525355e+05 -3.31572879e+05 19 1.42042652e+05 -2.52001046e+04 -8.29657579e+04 20 6.28826737e+05 5.95156717e+05 6.99650842e+05 21 -6.41579289e+05 -1.16376766e+05 -4.01888667e+05 22 -3.95023719e+05 5.39616707e+05 -5.86256032e+05 23 4.33914307e+04 -7.85638519e+05 8.14843512e+05 24 -4.24901465e+05 -1.42645683e+06 -1.43222819e+06 25 1.14947254e+05 2.67028829e+05 6.31975942e+03 26 4.77723534e+05 3.90399186e+04 -5.18232314e+05 27 -2.78080793e+05 6.56842980e+05 3.60668731e+05 28 -4.85370080e+05 -6.45244100e+04 4.18098529e+05 29 -7.17480254e+05 -9.27516872e+05 5.54728292e+05 30 1.35877031e+06 7.82312370e+05 9.17362456e+05 31 1.58213568e+06 3.47024160e+05 -2.09057169e+06 32 -3.06329875e+05 3.55626045e+05 2.94155684e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Li (Configuration in file "config-F-Li.xyz") ----------------------------------------------------------------------------------------------------- Energy = 9449.04022002 Forces: 1 -9.56258913e+01 -6.13531371e+01 -2.17071653e+01 2 -1.01224413e+03 8.38883940e+02 -2.83097928e+02 3 4.10806950e+02 -2.70528041e+02 -3.39441059e+02 4 -9.76847686e+02 -3.77450339e+03 -2.47819121e+03 5 1.03807096e+03 -7.59371429e+02 4.74540741e+01 6 2.73638510e+01 -1.79013123e+00 -2.40837063e+01 7 4.54551880e+02 -3.34155256e+02 -5.26673530e+02 8 -2.42253033e+03 2.93611329e+02 -3.44912064e+03 9 -5.09106196e+02 -1.28036577e+03 -1.43717397e+03 10 3.01676529e+04 1.36347962e+04 -2.69757873e+04 11 2.81136964e+03 -2.25146514e+02 -1.23684766e+03 12 -3.05975318e+04 -1.06716484e+04 2.71381662e+04 13 1.66045833e+01 -2.88092860e+01 -9.23472976e+01 14 2.74867242e+01 2.61325149e+01 -4.86298012e+00 15 2.72550489e+02 2.13300064e+02 -7.33566595e+01 16 1.97148491e+03 1.44319372e+02 -2.48246882e+03 17 -1.57558162e+03 -1.38190279e+03 8.89516406e+01 18 1.60619031e+03 7.08007673e+02 1.37978042e+03 19 -4.99357141e+01 -3.73123567e+01 5.46910315e+01 20 -3.31801357e+02 -2.55559766e+02 -1.02270620e+01 21 -6.77100819e+03 -7.19170994e+03 1.02224774e+03 22 8.75482062e+03 6.44135447e+03 2.20591609e+03 23 2.05138420e+02 -6.76246832e+01 3.75273879e+02 24 -5.11072040e+01 -1.28689301e+02 1.49638815e+02 25 -1.74543687e+03 3.00670184e+03 3.80815858e+03 26 -2.46722685e+03 5.48905501e+02 1.76608090e+03 27 2.86350968e+02 1.50099389e+02 1.26797418e+02 28 -1.09779142e+02 1.01774145e+02 1.32773198e+01 29 -1.46408906e+02 2.40003294e+02 5.02077262e+02 30 2.40654679e+02 4.50551536e+02 -5.29901229e+02 31 9.64396956e+02 -8.84973114e+02 5.46251205e+02 32 -3.93322952e+02 5.57002103e+02 7.40525568e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Li (Configuration in file "config-T-Li.xyz") ----------------------------------------------------------------------------------------------------- Energy = 9896.8489738 Forces: 1 -7.07230232e+02 8.71153078e+02 -2.03394099e+02 2 -1.13339523e+03 8.70637570e+02 -8.66048893e+01 3 3.99868045e+02 -1.88110281e+02 -3.28806947e+02 4 -9.73926589e+02 -3.77974787e+03 -2.47861884e+03 5 8.92917546e+02 -6.97497308e+02 4.39422602e+02 6 -1.39351966e+02 -1.09418547e+02 1.86296794e+02 7 4.60759120e+02 -2.29957092e+02 -5.98317242e+02 8 -2.41986722e+03 2.91903573e+02 -3.45043521e+03 9 -5.01958747e+02 -1.14980428e+03 -1.09848417e+03 10 3.07881611e+04 1.27597230e+04 -2.68371847e+04 11 2.80925635e+03 -2.22918668e+02 -1.23972693e+03 12 -3.05699450e+04 -1.07347759e+04 2.71839707e+04 13 1.39599374e+01 8.42530522e+01 1.45352547e+02 14 -2.43907453e+01 8.54620588e+01 1.84526120e+02 15 1.90737752e+02 2.02372724e+02 -8.24098367e+01 16 1.95747287e+03 7.28086350e+01 -2.48239770e+03 17 -1.55342975e+03 -1.37705324e+03 8.79624507e+01 18 1.60426386e+03 7.04789432e+02 1.38219293e+03 19 -1.95841575e+02 7.74466221e+01 -1.53140262e+01 20 -1.26174053e+02 -3.89992150e+02 -3.11162198e+02 21 -6.78043070e+03 -7.12730081e+03 1.02803540e+03 22 8.74219185e+03 6.44397029e+03 2.20615929e+03 23 3.77828661e+02 -3.68029277e+01 -3.39278530e+00 24 2.64843163e+01 -1.90841270e+02 -1.40845791e+02 25 -1.69510502e+03 3.01028703e+03 3.83313564e+03 26 -2.48098898e+03 4.52283158e+02 1.69436398e+03 27 4.35384880e+02 1.52565532e+02 -7.06718889e+01 28 4.66888045e+02 2.06903288e+02 2.78348267e+02 29 -1.44411354e+02 2.41903256e+02 5.04080485e+02 30 -1.70054652e+02 3.25267107e+02 -7.69089400e+02 31 7.47647915e+02 -1.01015344e+03 3.96855218e+02 32 -2.97320410e+02 3.90644352e+02 6.46154159e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Lr (Configuration in file "config-F-Lr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 87825.320197 Forces: 1 -4.03575751e+03 -6.01365036e+04 -6.68042438e+04 2 -1.07891075e+04 1.50686333e+04 -2.26906009e+02 3 4.08751891e+04 -4.86468395e+03 -2.71139320e+04 4 -1.29439109e+04 6.62380313e+04 5.63892349e+04 5 1.21015827e+04 -1.87492643e+04 -3.69067208e+03 6 1.06380824e+03 -6.51892019e+01 -1.67850490e+03 7 4.71827892e+04 -1.82566016e+04 -3.36715653e+04 8 -4.03581681e+04 1.30172812e+04 -5.48312658e+04 9 -6.40428859e+02 3.34032868e+02 -9.66280076e+02 10 -1.44035404e+04 1.24971541e+04 -7.97389069e+03 11 1.22106182e+04 -3.26981077e+04 -2.14911947e+04 12 -2.64290233e+04 1.80646716e+04 -1.48702355e+04 13 6.85843867e+03 -6.06797187e+03 -4.20029717e+03 14 3.91526304e+04 -1.74411848e+03 -3.94150081e+04 15 8.24541954e+03 3.76204348e+04 -3.14170714e+04 16 -2.82846115e+04 3.98715245e+03 4.61238246e+04 17 -2.92785274e+04 -4.61295439e+03 3.98870167e+04 18 -5.08707097e+03 -1.24495540e+03 -2.55965049e+03 19 -7.06991097e+02 -1.20286796e+03 1.46196508e+03 20 -6.24152911e+02 -5.12053624e+02 3.90022597e+02 21 -4.00778504e+04 -1.93116088e+04 4.84728786e+04 22 3.40506786e+04 -1.94133533e+04 6.57961746e+04 23 1.66055533e+03 -1.23552192e+03 7.91829811e+02 24 7.59999843e+03 -7.46864685e+03 5.12470235e+03 25 -7.02579803e+03 -2.52582556e+03 5.39556392e+03 26 1.52033744e+04 2.03742127e+04 3.12254153e+04 27 -8.61478205e+03 7.41383053e+03 3.38889935e+03 28 -1.75823070e+02 2.72074077e+02 3.26717010e+02 29 -1.38156000e+04 -3.31257846e+03 -1.08304346e+04 30 5.65257557e+03 5.77807371e+03 -3.80114493e+02 31 1.37834621e+04 -4.29095308e+03 1.21816154e+04 32 -2.34997644e+03 7.04817743e+03 5.16540696e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Lr (Configuration in file "config-T-Lr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 125441.374599 Forces: 1 -3.73192234e+03 -6.29288032e+04 -6.23325070e+04 2 -1.26615520e+04 1.38445267e+04 5.07448885e+03 3 4.25097479e+04 1.84714068e+04 -1.81143986e+04 4 -1.05863798e+04 6.58895963e+04 5.76884393e+04 5 3.12263293e+04 7.78547528e+03 5.76730769e+03 6 -3.19147573e+03 -2.11571750e+02 8.55769857e+02 7 4.78260974e+04 -1.02512660e+04 -3.71556578e+04 8 -4.03596261e+04 1.30359173e+04 -5.48299250e+04 9 1.01203123e+03 3.21487577e+03 1.67236803e+03 10 -2.40868515e+04 -2.11670955e+04 -1.01090004e+04 11 1.22118450e+04 -3.27141366e+04 -2.14939839e+04 12 -3.43588255e+04 -1.87253500e+04 -3.37203623e+04 13 3.20172048e+04 3.67226092e+02 4.79338134e+04 14 4.02132528e+04 -2.72499230e+03 -3.78789510e+04 15 6.59184232e+03 3.75755288e+04 -3.24503290e+04 16 -2.98990710e+04 -9.96935053e+01 4.54374592e+04 17 -3.10758394e+04 2.91750285e+04 5.94058295e+04 18 -5.09025531e+03 -1.24935196e+03 -2.55962209e+03 19 -1.88144735e+04 1.05078092e+04 -1.46525177e+04 20 1.93836430e+03 2.61965428e+03 -6.84317932e+03 21 -4.18064987e+04 -1.62448559e+04 4.87926675e+04 22 3.34125087e+04 -1.98189163e+04 6.57492581e+04 23 -1.58483357e+03 -1.36556554e+03 -6.41707645e+02 24 1.01857675e+04 -6.90512747e+03 -4.36163972e+02 25 -4.29748375e+03 -2.44868753e+03 6.23002839e+03 26 1.96288125e+04 1.23997171e+04 3.15140525e+04 27 -3.45861532e+04 3.04612968e+02 -4.72616248e+04 28 3.04504085e+03 -1.02104018e+03 1.58017369e+03 29 -1.38235908e+04 -3.33199553e+03 -1.08382240e+04 30 5.09540767e+03 -1.58196581e+03 2.59069716e+03 31 1.23996507e+04 -4.28037631e+03 1.07090975e+04 32 1.06409292e+04 -8.12058386e+03 3.16703839e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Lu (Configuration in file "config-F-Lu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 494362.114648 Forces: 1 -3.99667389e+03 -1.79364437e+04 -1.83364348e+04 2 -9.23328511e+04 9.11788563e+04 -4.66420234e+04 3 -6.80657547e+04 -1.88293690e+05 -1.27564651e+05 4 -1.39580391e+04 1.83543222e+04 8.20604695e+03 5 8.89836457e+04 -1.09409509e+05 9.36908900e+03 6 2.63871079e+04 -2.01554383e+04 -7.23996064e+03 7 3.15938402e+04 -3.52268082e+04 -3.18896986e+04 8 9.18737514e+04 1.47511556e+05 -3.44049540e+04 9 -1.91409849e+05 -3.63627873e+04 -1.88365270e+05 10 -5.03656456e+03 9.60091367e+03 -1.61964011e+04 11 1.93472485e+05 1.13379245e+04 1.80727565e+05 12 -1.95598081e+04 1.83177846e+04 -2.09094042e+02 13 -3.60393090e+04 1.04820043e+04 -2.10092214e+04 14 4.08366251e+04 1.00643905e+04 -1.98500785e+04 15 1.27756492e+04 2.38927359e+05 -2.28316372e+05 16 -1.58956135e+04 1.94841201e+04 2.61495877e+04 17 -1.67322861e+05 -1.47402130e+05 3.54212803e+04 18 9.97763194e+04 2.43011795e+05 -1.31758055e+05 19 -1.37685867e+05 -1.26472444e+05 2.85958610e+05 20 -2.91096170e+05 -2.39683485e+05 1.60377964e+05 21 2.00783365e+05 -4.12721470e+04 -1.08963469e+05 22 6.39889558e+04 -2.42889686e+05 2.28619429e+05 23 4.56300228e+04 -3.51691394e+04 9.57722672e+03 24 -8.62858835e+03 -4.95484127e+04 1.25810053e+05 25 -5.06944381e+04 6.95017470e+04 -8.87964906e+04 26 8.44850779e+04 2.24858160e+04 -8.55284520e+04 27 2.05831712e+05 2.10158150e+05 5.96954057e+04 28 -8.17143045e+04 3.69258654e+03 1.01614759e+05 29 -1.99686688e+04 1.37344533e+05 -9.53033105e+04 30 2.21388916e+04 1.95716046e+04 -1.96276067e+04 31 2.28164949e+04 -1.61624876e+04 1.46673020e+04 32 -2.79685830e+04 2.49591452e+04 2.38072241e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Lu (Configuration in file "config-T-Lu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 703849.75325 Forces: 1 -5.06609997e+03 -8.31679485e+03 -9.91777286e+03 2 -1.86403336e+05 8.96275023e+04 1.05238656e+05 3 -6.50942146e+04 -1.50258266e+05 -1.52480045e+05 4 3.22345433e+03 2.01520437e+04 9.76003366e+03 5 9.61993337e+04 -3.03786834e+04 -2.22677939e+04 6 2.78550778e+04 3.41094935e+04 6.48009036e+04 7 1.69353511e+04 -6.12686371e+03 -3.50995959e+04 8 9.18400238e+04 1.47715100e+05 -3.43296433e+04 9 -1.61480125e+05 -5.19833509e+04 -1.79133682e+05 10 1.53863600e+04 -1.15576430e+04 2.47106211e+04 11 1.93519684e+05 1.10999762e+04 1.80742241e+05 12 -8.32456683e+03 -3.27597119e+04 -4.11882222e+04 13 -4.44884732e+04 1.50012345e+04 1.59036977e+03 14 5.63442079e+03 7.53748933e+04 5.81724866e+04 15 6.95036102e+03 2.39712457e+05 -2.29276579e+05 16 -1.61853783e+04 -6.27173720e+04 6.92659688e+04 17 -3.67366402e+05 1.39212226e+05 4.16154937e+04 18 9.97669608e+04 2.43860582e+05 -1.32015254e+05 19 -1.32733340e+05 -1.13048024e+05 2.58912358e+05 20 -2.87891049e+05 -2.36989162e+05 1.52982051e+05 21 2.05459859e+05 -2.98035218e+04 -1.11508364e+05 22 5.57535401e+04 -2.45131719e+05 2.29954411e+05 23 3.72039257e+04 -8.89366564e+04 -6.18201656e+04 24 8.22905250e+04 -3.07503207e+04 9.32590112e+02 25 -3.19962117e+04 6.63268587e+04 -9.34182968e+04 26 2.84186167e+05 -2.75839782e+05 -5.50526690e+04 27 2.04441071e+05 2.14602720e+05 5.06809069e+04 28 -1.05613452e+05 -1.40769250e+04 7.51195993e+04 29 -2.00733269e+04 1.37362773e+05 -9.58024594e+04 30 7.64195677e+03 4.72531303e+03 -4.10919545e+03 31 1.85861655e+04 -6.13895542e+04 -7.99467228e+04 32 -2.01582616e+04 1.11811768e+04 1.28877701e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Md (Configuration in file "config-F-Md.xyz") ----------------------------------------------------------------------------------------------------- Energy = 97752.2851402 Forces: 1 -9.09819947e+02 -3.05821739e+03 -2.67182004e+03 2 -2.93416439e+03 -3.14904772e+03 -6.78396979e+03 3 2.14068149e+04 -4.93562579e+03 -1.92271418e+04 4 -2.81479885e+03 4.78340115e+02 2.94304508e+03 5 -5.33952590e+02 -2.73209691e+03 -1.65143061e+03 6 4.28997952e+03 -1.35585498e+04 -1.14137591e+04 7 6.93287112e+03 -2.14087051e+03 -3.84831161e+03 8 2.65967920e+04 -7.55114094e+04 4.69044609e+04 9 -1.40786373e+03 2.12948372e+03 -2.41871049e+03 10 1.89877115e+03 1.17546087e+03 -2.10099691e+03 11 -3.12798777e+04 2.22229073e+04 1.04922303e+04 12 -1.94309739e+04 4.13433127e+04 -4.30998215e+04 13 2.59130380e+03 5.65203129e+04 -5.65230084e+04 14 1.08814452e+05 1.18206450e+04 -9.09020617e+04 15 7.19913788e+03 -3.42365215e+03 1.31910727e+04 16 -1.41164905e+05 9.50211106e+03 5.14208768e+04 17 -2.33637705e+04 9.13252015e+02 1.92198083e+04 18 -2.80557408e+04 2.92856001e+03 -1.40942650e+04 19 1.92175551e+03 -3.34249244e+03 1.17668207e+03 20 -2.37020177e+03 2.33842430e+03 7.25031129e+02 21 4.09345640e+03 -9.96883312e+03 2.05907655e+02 22 6.15033937e+03 2.01928889e+02 -6.30199306e+03 23 1.86737152e+03 -4.85840047e+03 4.66780499e+03 24 7.17415964e+04 -4.98050231e+04 4.59113406e+03 25 -1.86432475e+04 -3.66760494e+04 2.35543022e+04 26 3.36069139e+04 -4.12269673e+02 2.27860204e+04 27 -5.94253214e+04 5.73791705e+04 1.81635405e+04 28 -4.09123822e+02 7.23722075e+02 1.05881552e+03 29 -1.65854744e+04 -1.88573708e+04 1.53365739e+03 30 4.87033318e+04 1.38666043e+04 2.81231592e+04 31 1.15059648e+04 -5.90944807e+03 5.42975987e+03 32 -9.99161479e+03 1.47951211e+04 4.84998087e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Md (Configuration in file "config-T-Md.xyz") ----------------------------------------------------------------------------------------------------- Energy = 127666.645254 Forces: 1 -6.99393853e+03 -6.93204075e+03 1.20931035e+04 2 -2.50190357e+03 -4.53075089e+03 -3.28457080e+03 3 2.40210463e+04 -2.79030177e+02 -1.91018099e+04 4 3.93621941e+04 -6.44589799e+03 3.42473031e+04 5 -2.42605355e+03 6.76353048e+02 -2.17381048e+03 6 -3.63732111e+04 -1.20209031e+04 -4.06600652e+04 7 3.09193858e+03 2.39877321e+04 -9.49033110e+03 8 2.65825671e+04 -7.55113352e+04 4.69122789e+04 9 1.72790706e+04 3.63022206e+03 -1.45400945e+04 10 4.81814525e+03 -2.39414043e+03 4.76232948e+02 11 -3.12781515e+04 2.22229094e+04 1.04959561e+04 12 -1.63414316e+04 3.48837708e+04 -4.57675506e+04 13 3.09321795e+03 5.65677847e+04 -5.43509251e+04 14 1.08026797e+05 1.10961215e+04 -9.08245714e+04 15 -1.40354273e+04 -5.73007317e+02 2.54998647e+04 16 -1.42723609e+05 4.69356341e+03 5.20102353e+04 17 -1.91196564e+04 5.23384462e+03 2.26682098e+04 18 -2.80544651e+04 2.92665095e+03 -1.41084215e+04 19 1.16908383e+04 1.80973743e+03 -7.87847625e+03 20 -1.56741415e+02 9.87571636e+03 -7.78808755e+03 21 4.04269394e+03 -9.66667628e+03 2.14794361e+02 22 4.63399813e+03 -3.15019287e+00 -6.73433181e+03 23 3.50329232e+02 -5.94394523e+03 2.25291584e+03 24 7.19266194e+04 -5.00162743e+04 3.53605773e+03 25 -7.77222339e+03 -4.20783929e+04 2.67627743e+04 26 3.36833829e+04 -1.07258200e+03 2.29977276e+04 27 -5.96544044e+04 5.89815096e+04 1.48376586e+04 28 -3.80373884e+03 -3.59089139e+03 -2.18090460e+03 29 -1.66313886e+04 -1.88678965e+04 1.53960744e+03 30 3.61068027e+04 -4.29827187e+03 3.39623010e+04 31 9.18811810e+03 -6.71141698e+03 3.75535461e+03 32 -1.00314146e+04 1.43506874e+04 4.62157497e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Mg (Configuration in file "config-F-Mg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1827.02035067 Forces: 1 -1.38956365e+02 -2.28673491e+02 -2.37537920e+02 2 6.46246978e+02 -2.99468477e+02 -1.05259096e+03 3 5.45914438e+02 -7.19046792e+02 4.19485093e+01 4 -1.15894047e+03 4.77564562e+02 8.28322951e+02 5 -1.14072822e+02 -1.34454667e+02 -2.84404462e+01 6 1.31487951e+02 1.03917434e+02 -1.92032532e+01 7 1.23255096e+03 -1.80559857e+02 -1.18951980e+03 8 8.10013160e+02 -1.49863351e+03 4.10891839e+01 9 -2.63206777e+02 2.64955501e+02 -9.01393541e+01 10 1.01626505e+02 9.34688195e+00 -7.88786593e+01 11 -1.96270333e+03 1.61203759e+03 9.38315370e+02 12 -1.03356844e+02 1.18431217e+00 7.85884321e+01 13 1.47774360e+03 9.21303896e+01 -1.64595709e+03 14 5.76502825e+00 6.21715572e+00 -1.29591397e+01 15 9.66187004e+01 7.61833275e+00 1.59392466e+01 16 -4.62913692e+02 2.02077644e+02 -3.98433123e+02 17 -3.19082526e+01 -2.21601298e+01 1.33079690e+01 18 -3.94899929e+02 -2.29115839e+02 3.34526595e+02 19 -7.48166460e+01 -1.72362269e+02 2.71108147e+01 20 -2.59760220e+02 -2.93212308e+02 1.34221757e+02 21 -1.23737754e+03 9.81861091e+01 1.18959311e+03 22 4.09865768e+01 -1.43098161e+02 -1.49670928e+02 23 1.89534968e+01 -8.37940643e+00 3.31377711e+01 24 2.30108026e+02 -8.69460893e+00 8.81453138e+01 25 -4.08643903e+02 5.86919644e+01 -5.21640210e+02 26 -1.61284095e+02 1.17041642e+02 -2.81875700e+02 27 4.35745453e+02 2.45722568e+02 4.54612592e+02 28 -1.07499556e+02 8.23875933e+01 7.69720673e+01 29 3.68947704e+02 5.06572131e+02 6.10476073e+02 30 4.70353630e+02 -1.55488623e+02 4.12530738e+02 31 3.80313843e+01 1.61533017e+02 1.88845999e+02 32 2.29246865e+02 4.61633112e+01 1.99162089e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mg (Configuration in file "config-T-Mg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2044.25983006 Forces: 1 1.45851123e+02 -3.82759484e+02 -2.39988334e+02 2 6.47338896e+02 -3.00268863e+02 -1.04140036e+03 3 5.51697804e+02 -6.75784165e+02 6.87062298e+01 4 -1.15271918e+03 4.76912707e+02 8.29861246e+02 5 -2.48519609e+02 -3.09819022e+01 4.96823700e+01 6 -1.46987471e+02 3.26083662e+02 -1.79714186e+01 7 1.48284558e+03 1.54334331e+02 -1.19534617e+03 8 8.10141546e+02 -1.49884206e+03 4.08491690e+01 9 -2.44494700e+02 2.72994482e+02 -8.30981150e+01 10 1.00507821e+02 -2.87882976e+01 -1.01353174e+02 11 -1.96281523e+03 1.61218654e+03 9.37992337e+02 12 -6.25084730e+01 -5.01448659e+01 1.17025912e+02 13 1.47910891e+03 9.54360448e+01 -1.63791791e+03 14 5.84090244e+01 -1.14062246e+02 -3.37543031e+01 15 7.52842011e+01 8.48101326e+00 2.91666449e+01 16 -7.45342002e+02 -2.96486044e+02 -5.39215235e+02 17 -2.86451292e+01 -8.49470091e+00 1.65654682e+01 18 -3.95105671e+02 -2.29383744e+02 3.34647215e+02 19 -8.61316431e+01 -1.49425916e+02 2.76587926e+01 20 -2.47025440e+02 -3.08562319e+02 1.12239451e+02 21 -1.23005355e+03 3.12677307e+02 1.33591509e+03 22 3.76879658e+01 -1.43394241e+02 -1.50231064e+02 23 7.90243533e+01 6.14297851e+00 -8.43956022e+01 24 2.29682864e+02 -1.12005918e+01 7.59997638e+01 25 -4.03315524e+02 5.94158305e+01 -5.22926330e+02 26 -1.58790156e+02 1.04882443e+02 -2.84186795e+02 27 4.36800547e+02 2.46817971e+02 4.51213275e+02 28 -9.98369700e+01 8.30528093e+01 7.79568960e+01 29 3.69078843e+02 5.06716525e+02 6.10582839e+02 30 4.71892388e+02 -2.04553420e+02 4.34555025e+02 31 1.57738711e+01 1.63393382e+02 1.86992744e+02 32 2.21165018e+02 3.60483112e+00 1.94174337e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Mn (Configuration in file "config-F-Mn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 4533.4615943 Forces: 1 -5.36210451e+01 -9.40914933e+01 -1.08587075e+02 2 -5.22389171e+02 1.10096083e+03 -3.67256399e+02 3 -1.97825458e+03 -8.01132969e+00 -5.60390149e+02 4 -8.56323178e+02 -6.84782183e+02 -5.34700834e+02 5 1.24068610e+03 -1.34270903e+03 -1.15704679e+03 6 1.74507791e+02 -9.42296346e-01 -1.97935029e+02 7 3.68319007e+02 -2.39534404e+02 -7.62588480e+01 8 -1.78037240e+03 -6.12781087e+02 -1.39534769e+03 9 -5.49032918e+02 -2.60869071e+02 -1.34903079e+03 10 -2.07762236e+02 2.33668416e+02 -1.18544125e+02 11 1.40161832e+03 7.97556681e+02 5.23389679e+02 12 -2.50731529e+02 5.23082388e+02 3.13437388e+02 13 -2.48428043e+01 -4.19586857e+02 -3.81127877e+02 14 6.63607953e+02 3.91627768e+02 -4.90149172e+02 15 1.70691629e+03 -2.23135727e+02 1.46048860e+01 16 -1.47394939e+03 1.06351172e+03 1.84493007e+02 17 -1.67592691e+03 -2.01167440e+03 -1.43599569e+02 18 1.32515800e+03 1.82718749e+03 3.86007953e+02 19 1.81350345e+02 -4.41729243e+02 3.48307655e+02 20 -3.56505379e+02 1.68032158e+02 4.04050994e+02 21 1.55997810e+03 -4.12613146e+02 1.79527542e+03 22 1.46845559e+03 -6.92990544e+02 1.06643826e+03 23 8.31017642e+01 -1.12312960e+02 1.65009446e+01 24 -1.23516630e+02 -2.93657328e+03 6.09683885e+02 25 -3.10304791e+02 3.64414091e+02 3.60110226e+02 26 1.19510796e+03 -1.08685454e+02 -1.27464045e+03 27 -1.50497112e+03 1.25617281e+03 3.11837326e+02 28 -1.14838734e+03 2.83926691e+02 1.33720798e+03 29 -1.75958584e+03 6.53739809e+02 -1.71596535e+03 30 5.02075311e+02 2.96489477e+02 1.22118356e+01 31 3.01207634e+03 1.53576648e+03 1.81082051e+03 32 -3.06481611e+02 1.06885719e+02 3.76202196e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mn (Configuration in file "config-T-Mn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6815.26843812 Forces: 1 9.94460330e+02 -9.52981014e+02 1.72938561e+02 2 -8.69565235e+02 8.47326389e+02 4.32106200e+02 3 -1.98424812e+03 1.78768247e+01 -5.53890216e+02 4 -5.48044054e+02 -6.87292441e+02 -6.86886109e+02 5 1.42602435e+03 -9.70613021e+02 -1.04572456e+03 6 -9.05028259e+02 7.53303095e+02 -1.17835302e+02 7 1.72091078e+03 2.66222145e+03 1.43891984e+02 8 -1.77751140e+03 -6.13478507e+02 -1.39703794e+03 9 -4.96035913e+02 -2.20900580e+02 -1.32931438e+03 10 -4.41556173e+02 -7.18494896e+01 -3.56276393e+01 11 1.39981485e+03 7.98885209e+02 5.21653844e+02 12 5.19771043e+03 6.06078283e+02 3.05327061e+03 13 -2.10962611e+02 -3.05480506e+02 3.60993241e+02 14 -2.90093942e+03 1.35861218e+03 -3.96854858e+03 15 -1.81671532e+02 -1.50923139e+03 5.44700524e+02 16 -2.93278032e+03 -1.49832367e+03 -8.39142573e+01 17 -1.58901632e+03 -2.01320142e+03 -1.65982599e+02 18 1.32380970e+03 1.82524408e+03 3.87692635e+02 19 1.67404107e+02 -1.61324124e+02 2.62952017e+02 20 -2.67313434e+02 3.24542169e+02 7.85585865e+01 21 1.54251651e+03 -3.67655006e+02 1.78684384e+03 22 6.01146327e+02 -1.02012698e+03 1.04868433e+03 23 3.75191004e+02 3.31198505e+02 9.90294080e+01 24 2.51933341e+02 -2.91832452e+03 4.52645242e+01 25 2.73544111e+02 7.54343193e+02 5.40492142e+02 26 1.20457224e+03 -1.80086852e+02 -1.29331053e+03 27 -1.62605966e+03 1.43929934e+03 -7.49079763e+01 28 -1.27753581e+03 6.18767085e+01 1.34326319e+03 29 -1.75835141e+03 6.54926964e+02 -1.71487198e+03 30 5.07249722e+02 -9.84895596e+01 1.48419146e+02 31 3.27473660e+03 1.41184707e+03 1.36952287e+03 32 -4.94404725e+02 -2.58222367e+02 1.27574398e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Mo (Configuration in file "config-F-Mo.xyz") ----------------------------------------------------------------------------------------------------- Energy = 134829.997029 Forces: 1 -1.07374874e+02 -4.93657383e+02 -5.61298539e+02 2 -2.94437792e+04 -2.01226104e+04 -1.99653454e+04 3 -1.20439705e+04 -1.48736653e+04 -1.86590502e+02 4 -3.99922822e+03 -1.46335036e+03 -5.66303454e+03 5 -2.08499883e+04 -1.01539204e+04 -2.70382497e+04 6 9.18301043e+03 1.29027567e+04 -5.91243296e+03 7 1.63284381e+04 -1.89823667e+04 1.29292277e+04 8 2.44125489e+04 1.49246221e+04 2.72498312e+04 9 -1.13396943e+04 2.05603531e+03 -8.56895435e+03 10 -4.40283327e+02 3.89192961e+03 -2.32337268e+03 11 3.11313804e+04 -6.76414303e+03 -2.61171016e+04 12 -8.82982189e+03 8.87246109e+03 -3.91359232e+03 13 1.73209257e+04 1.77052329e+04 -9.05632778e+03 14 9.34155671e+03 5.89018420e+03 -9.33523168e+03 15 1.52332370e+04 -1.31497888e+04 3.50846019e+03 16 -2.17068465e+04 1.07566164e+04 6.17044539e+03 17 -4.41749430e+04 -6.62378035e+04 -4.88562074e+04 18 2.16697366e+05 1.06608268e+05 -1.76397541e+05 19 3.36449172e+04 -5.17717686e+04 4.48247073e+04 20 -2.09074199e+05 7.74855153e+02 1.87320207e+05 21 -1.29779107e+04 -3.89172270e+03 -1.27181117e+04 22 6.41478808e+03 1.09114347e+04 8.61768920e+03 23 1.53386292e+04 -5.30820181e+03 1.72242106e+04 24 1.05261355e+03 -2.60438941e+03 8.46587718e+03 25 -2.96618356e+04 -1.44653280e+02 2.92378737e+04 26 -1.63272820e+03 2.59503622e+04 -1.51565683e+04 27 -7.86104714e+04 -3.58686539e+04 6.94777446e+04 28 -3.02320574e+03 2.12968883e+03 2.40376374e+03 29 5.45606208e+04 -1.76474074e+04 -5.86780667e+04 30 8.89736797e+03 8.44641733e+03 -1.01144217e+04 31 3.77141143e+03 -2.97516019e+03 4.28362093e+03 32 2.45874697e+04 4.06323985e+04 1.88487907e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mo (Configuration in file "config-T-Mo.xyz") ----------------------------------------------------------------------------------------------------- Energy = 214621.460241 Forces: 1 8.64223108e+03 -9.09287919e+02 3.12085778e+03 2 -3.01309828e+04 -1.95823868e+04 -1.62073093e+04 3 -1.07335853e+04 -1.01372058e+04 -6.90627168e+02 4 8.66314120e+04 2.66535663e+04 -7.24575487e+04 5 -5.87813696e+04 4.84057704e+03 2.75063057e+04 6 -9.04553107e+03 1.53688234e+04 -5.75236849e+03 7 7.83406025e+03 2.14786838e+04 4.78637327e+04 8 2.44106602e+04 1.49008315e+04 2.72602208e+04 9 -2.83383449e+03 1.02262934e+04 -4.26958348e+03 10 4.26070110e+03 -1.72264835e+02 5.58694267e+03 11 3.12384415e+04 -6.75707045e+03 -2.61255236e+04 12 -6.01592920e+03 3.07334430e+03 -2.74818422e+03 13 2.69921281e+04 2.03417509e+04 2.74266998e+04 14 4.64997548e+03 -4.83003724e+04 -3.63118358e+04 15 9.63235432e+03 -1.24430270e+04 -4.91052164e+02 16 -2.10771376e+04 8.88706616e+03 5.98970249e+03 17 -2.75182017e+04 -7.04254281e+04 -4.38714360e+04 18 2.16691545e+05 1.06579382e+05 -1.76587191e+05 19 3.55585537e+04 -4.79716877e+04 4.12068156e+04 20 -2.05399649e+05 2.15287026e+03 1.77352857e+05 21 -3.90223453e+04 3.89434166e+04 -1.32249472e+04 22 -8.99468552e+04 -3.88226485e+03 7.94822674e+04 23 4.69314850e+04 -7.86078632e+03 -3.71171582e+04 24 6.16199233e+03 -1.25502339e+04 -6.91670087e+03 25 -2.28019107e+04 -1.02265777e+03 3.03327134e+04 26 -1.93323046e+03 2.32536125e+04 -1.41718619e+04 27 -9.29341740e+04 -3.37819022e+04 4.72561121e+04 28 3.70099834e+04 2.99139925e+04 -9.15022637e+03 29 5.45722603e+04 -1.76433345e+04 -5.88702953e+04 30 3.46779464e+04 -3.40628176e+04 -1.51336631e+04 31 -4.23815986e+04 -3.92230827e+04 6.39847253e+03 32 2.46606044e+04 4.01116004e+04 1.33138139e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Mt (Configuration in file "config-F-Mt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 8517.79905482 Forces: 1 -1.03471478e+02 -1.11592350e+02 -1.12796934e+02 2 3.32065655e+02 2.33910517e+03 -1.51356721e+03 3 -3.65646001e+02 -2.48465415e+03 1.71029522e+03 4 -8.09840372e+02 1.27020097e+02 4.43936130e+02 5 8.07056070e+02 6.98051732e+01 -6.97031117e+02 6 1.28282656e+03 -1.38863966e+03 -1.96530973e+03 7 1.37525917e+02 -8.28741568e+02 2.24202371e+01 8 -4.00481639e+03 -1.26577959e+03 -3.47599641e+02 9 -3.08671246e+03 -3.84557548e+03 -2.43998316e+03 10 3.68718733e+03 2.45976319e+03 -6.16396369e+02 11 5.40464735e+02 -6.35672908e+02 -6.83383998e+02 12 -1.14747028e+03 1.95019328e+03 2.70072448e+03 13 -6.27978060e+02 1.15980272e+03 -1.92082682e+03 14 3.18051388e+02 1.55337894e+02 -2.51407713e+02 15 2.92774198e+03 3.60132167e+03 -2.10523410e+03 16 -6.45938841e+02 2.28039276e+02 -2.28838183e+02 17 -3.42685928e+02 -4.23770845e+02 -6.78811010e+01 18 -5.88422163e+02 1.13102104e+03 -8.52616319e+01 19 -4.28502485e+01 -1.29497828e+02 2.61151235e+02 20 -4.89951492e+02 -1.18987199e+04 1.26390393e+04 21 9.84162075e+02 -1.40115051e+03 -8.69363862e+01 22 6.73876447e+02 -2.76032889e+03 5.07045238e+03 23 1.34214805e+02 -1.15951265e+02 4.87223701e+01 24 -1.54503581e+03 -1.33927087e+03 1.69882237e+02 25 1.47728573e+02 1.19103203e+04 -1.24421443e+04 26 -1.80038431e+02 3.85488627e+03 -4.16847796e+03 27 -1.33837271e+03 -4.29952244e+03 5.43129849e+03 28 -1.58173657e+03 4.92040319e+02 1.22667230e+03 29 1.25372325e+03 -1.05902226e+03 -2.48752908e+03 30 1.40127680e+03 1.67143765e+03 1.12801583e+03 31 1.69624785e+03 1.41960353e+03 3.19873506e+02 32 5.76817809e+02 1.41819287e+03 1.04812169e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mt (Configuration in file "config-T-Mt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 19020.4935321 Forces: 1 4.63410800e+03 1.04534023e+03 4.64358833e+03 2 3.42170852e+02 2.46184357e+03 -1.33254482e+03 3 -3.03494872e+02 -2.03331313e+03 1.98756400e+03 4 4.01437751e+04 -8.06806388e+03 3.72550140e+04 5 3.09130017e+02 5.03426341e+02 4.59691460e+02 6 -3.74164487e+04 4.20888862e+03 -3.87135211e+04 7 -4.91209754e+02 -1.26366845e+03 1.88329536e+02 8 -3.99938125e+03 -1.26597514e+03 -3.58965289e+02 9 -7.70267584e+02 -3.97952222e+03 -1.64458073e+03 10 3.52687669e+03 2.29419275e+03 -1.79858052e+01 11 5.32827743e+02 -6.28613570e+02 -6.86666343e+02 12 3.94832991e+02 3.19256464e+03 2.42142475e+03 13 -3.82400568e+03 2.50419104e+03 2.68535132e+03 14 -6.32740702e+02 -3.36753599e+02 1.32081816e+03 15 -2.92237045e+02 4.88142009e+03 -1.03833035e+03 16 -7.60703531e+02 -1.73639337e+02 -1.81557259e+02 17 -2.51427248e+02 -3.92204837e+02 -3.14554975e+01 18 -5.92900251e+02 1.12443450e+03 -7.78824547e+01 19 2.97299763e+02 6.54908484e+01 -2.11849418e+02 20 1.41203563e+03 -1.33512943e+04 1.19047058e+04 21 9.89940293e+02 -1.30720613e+03 -1.42041742e+02 22 2.44285400e+02 -2.89953522e+03 5.04657586e+03 23 -4.25341454e+03 1.05095054e+03 -5.30424187e+03 24 -1.54732633e+03 -2.42355577e+03 -1.42358494e+03 25 1.27186865e+03 1.18920611e+04 -1.28337183e+04 26 -1.97812828e+02 3.78830394e+03 -4.19479318e+03 27 -1.29416873e+03 -4.64829075e+03 4.70506619e+03 28 -1.07014439e+03 -3.50830627e+02 8.80031294e+01 29 1.26323870e+03 -1.04857170e+03 -2.48196022e+03 30 1.08087087e+03 1.76407275e+03 1.18097818e+03 31 1.69348274e+03 2.67178118e+03 -3.30324021e+03 32 -4.39059963e+02 7.22076511e+02 9.18087050e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = N (Configuration in file "config-F-N.xyz") ----------------------------------------------------------------------------------------------------- Energy = -247.186244728 Forces: 1 2.74096563e+00 4.64278194e+00 4.72983837e+00 2 4.53880663e+00 3.02629032e+00 1.30289360e+01 3 3.82735836e+00 1.55627016e+01 1.38245254e+01 4 1.27116161e+01 -6.26306639e+00 4.92540812e+00 5 1.19817619e+01 2.26415568e+01 1.94068069e+01 6 -2.43000868e+01 -9.45951870e+00 2.38289320e+01 7 -1.60583039e+01 1.76060470e+01 -7.70782214e+00 8 1.17685736e+01 -7.21315668e+00 -1.37991702e+01 9 9.08354272e+00 1.43761282e+00 6.76683730e+00 10 -2.22442346e+01 8.88949685e+00 4.48715982e+00 11 8.99962532e+00 1.13738707e+01 -7.82648378e+00 12 1.39598641e+01 -1.29909829e+01 7.36536832e+00 13 1.65799835e+01 -2.22239538e+01 2.79510222e+01 14 -4.53243280e+00 -3.92928663e+00 4.14728398e+00 15 -1.63142465e+01 -6.64020663e+00 -3.63858370e+00 16 3.07617127e+00 -1.62020912e+01 7.07311297e+00 17 7.36447917e+00 1.07950547e+01 -4.50517028e+00 18 3.50992151e+00 -1.30230864e+01 -4.76535453e+00 19 4.37454628e+00 1.17192840e+01 -1.39190624e+01 20 8.67082263e+00 -5.59660702e-01 -6.32765836e+00 21 -6.07399004e+00 1.65956527e+01 -4.81805897e+00 22 -1.38080268e+01 -7.26175933e+00 8.76255059e+00 23 -1.16045973e+01 1.70483949e+01 -1.36271430e+01 24 3.46142765e+00 -1.87770955e+00 -1.44029177e+01 25 1.42761683e+01 1.88082547e+01 3.53857314e+00 26 -1.44669469e+01 -1.75149469e+01 -8.89582795e+00 27 1.26248177e+01 7.21617805e+00 -1.34189546e+01 28 7.20469530e+00 -1.39522900e+01 -1.46566872e+01 29 1.16805184e+01 1.11201192e+01 1.43478636e+01 30 -2.24526267e+01 -1.81333808e+01 -3.44852316e+00 31 -1.99564596e+01 1.14419882e+00 -1.94447145e+01 32 -6.23714031e-01 -2.23823984e+01 -8.98208620e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = N (Configuration in file "config-T-N.xyz") ----------------------------------------------------------------------------------------------------- Energy = -435.108700232 Forces: 1 -1.16508361e+00 -3.56788660e+00 -6.01633819e+00 2 7.40726958e+00 3.50314311e+00 -9.46894444e+00 3 2.34736167e+00 7.93985438e+00 1.37685853e+01 4 -8.89586905e-01 -7.99281448e+00 4.11061475e+00 5 1.39801035e+01 1.80354593e+01 4.52060623e+00 6 -1.97494698e+01 -1.10549750e+01 1.21731429e+01 7 -6.95418790e+00 5.49010767e+00 -3.97255123e+00 8 1.28033722e+01 -7.87281469e+00 -1.52517291e+01 9 -1.37683906e+01 8.52836836e+00 4.83055097e+00 10 -1.54363758e+01 5.72089786e+00 -2.17500150e+01 11 8.54670631e+00 1.21088476e+01 -9.36455667e+00 12 4.74149074e+00 5.63019252e+00 1.58272684e+01 13 1.14252531e+01 -2.07667455e+01 7.51388600e+00 14 1.14877659e+01 -8.15663120e+00 -6.31543702e+00 15 5.94215483e-01 -4.25370041e+00 -1.23064853e+01 16 6.30605067e+00 -1.15284956e-01 8.67285906e+00 17 -1.96328636e+00 -7.75385952e+00 -1.33315820e+01 18 2.54851461e+00 -1.41471893e+01 -3.81895350e+00 19 1.63801032e+00 9.93393491e+00 2.99746018e+00 20 -3.73933988e+00 -7.20804572e+00 -1.55379482e+00 21 -2.76691068e+00 9.15212193e-03 -4.60341293e+00 22 -2.40542399e+00 -1.06617009e+01 1.06619985e+01 23 -4.05540184e+00 1.51403128e+01 -3.04605739e+00 24 4.29341167e+00 -5.41427606e+00 1.75963251e+00 25 6.03400278e+00 2.07430955e+01 5.02009683e+00 26 -1.50893766e+01 -8.28899766e+00 -8.56923106e+00 27 1.62330487e+01 1.27971487e+01 2.01538108e+01 28 -8.07125103e+00 -8.68778240e+00 -5.30247681e+00 29 1.26946608e+01 1.22889654e+01 1.59262939e+01 30 -1.34603576e+01 -6.97212269e+00 -2.65535856e+00 31 -6.20728336e+00 1.07401818e+01 -8.68141026e+00 32 -7.35951197e+00 -1.56948349e+01 8.07152797e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Na (Configuration in file "config-F-Na.xyz") ----------------------------------------------------------------------------------------------------- Energy = 150393.870805 Forces: 1 -4.97848937e+02 -4.35550210e+02 -8.57617170e+01 2 -2.70038788e+03 2.40518299e+03 -3.03341401e+03 3 -2.26349214e+05 -1.57733421e+05 -4.77087436e+04 4 -4.96805713e+04 3.08512316e+05 -2.04407614e+05 5 2.76052681e+03 -4.22266821e+03 -2.18104335e+03 6 1.20138484e+03 7.37091365e+01 -3.60322926e+02 7 3.17405060e+03 -3.29202511e+03 -1.73355221e+03 8 1.94351378e+05 1.69879127e+05 -1.89277251e+04 9 -1.05931983e+03 -2.86385245e+03 -3.56982505e+03 10 6.47005266e+02 7.24849050e+02 -1.01250057e+03 11 -4.62420749e+03 2.84982762e+03 3.23224845e+02 12 -3.97262964e+02 2.70371755e+03 4.05310959e+03 13 -1.08929939e+04 -1.12557162e+04 -2.38342317e+03 14 1.13663923e+04 1.11907465e+04 7.21309164e+02 15 1.08292788e+04 -4.45194019e+03 -9.75902613e+03 16 6.70059780e+02 6.25949190e+03 -9.08328463e+03 17 3.13644193e+04 -3.20372745e+05 1.94213994e+05 18 1.35989128e+04 2.44143322e+04 -3.97759720e+03 19 -4.41561945e+02 -1.46482236e+04 1.39525964e+04 20 -9.57450958e+03 -1.51566050e+04 1.73811634e+04 21 4.03822223e+04 -1.97760356e+04 6.47589749e+04 22 5.93252521e+03 -2.17941897e+04 -4.03563597e+04 23 -3.73075507e+02 -1.40258551e+04 1.31361114e+04 24 -2.20960138e+04 -1.08832022e+04 5.50212779e+03 25 -1.11355577e+05 -1.79269963e+04 -1.07216868e+05 26 -2.62912417e+03 3.23609855e+03 5.83032488e+02 27 1.21192047e+05 2.72309408e+04 9.38390384e+04 28 -7.03523434e+03 1.10909784e+04 4.05870718e+03 29 -4.91545158e+04 -5.89259980e+04 -4.38357075e+02 30 4.58552836e+04 6.07537796e+04 4.49655894e+03 31 1.95199416e+04 4.37464313e+04 2.92022138e+04 32 -3.98400973e+03 2.69349530e+03 1.00132562e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Na (Configuration in file "config-T-Na.xyz") ----------------------------------------------------------------------------------------------------- Energy = 177252.695672 Forces: 1 8.75529040e+02 6.99820452e+02 2.74128914e+03 2 -1.28225171e+03 2.06950304e+03 2.43354365e+02 3 -2.26327549e+05 -1.57210304e+05 -4.79533845e+04 4 -4.16040870e+04 3.10891739e+05 -2.07240117e+05 5 2.59739077e+03 -2.93444219e+03 -9.00397666e+02 6 -3.95829836e+02 3.87906460e+03 1.09214184e+04 7 -1.18885281e+04 -7.31758827e+03 -8.02421919e+03 8 1.94346098e+05 1.69878063e+05 -1.89303810e+04 9 2.99212572e+03 -3.22825418e+03 3.69354572e+03 10 2.20299377e+04 -2.12763102e+02 2.48863410e+04 11 -4.62394156e+03 2.85125581e+03 3.20975926e+02 12 1.69967551e+03 3.37384876e+03 4.03456113e+03 13 -7.00673671e+03 -2.59555857e+04 2.29454323e+04 14 7.84216245e+03 1.42109996e+04 2.05873647e+03 15 5.78116399e+03 -4.13404587e+03 -1.10543138e+04 16 6.96889765e+02 5.92305636e+03 -9.09623666e+03 17 4.37261523e+04 -3.20470260e+05 1.99184106e+05 18 1.36130524e+04 2.44434247e+04 -4.01491689e+03 19 3.84154662e+03 -4.56992139e+03 1.25193463e+04 20 -4.64178546e+03 -1.92784764e+04 1.29081775e+04 21 4.33830409e+04 -1.46320898e+04 6.46525719e+04 22 -4.99655102e+02 -2.12637590e+04 -3.75506655e+04 23 -1.15267191e+03 -1.98206569e+04 4.39158025e+03 24 -2.27130319e+04 -1.24714270e+04 1.26313300e+03 25 -1.05935017e+05 -1.74071309e+04 -1.06435394e+05 26 -5.04718441e+03 -4.68877818e+03 -1.66880444e+03 27 1.21521725e+05 2.69140918e+04 9.28149307e+04 28 -3.31049581e+04 3.81147300e+03 -2.05376203e+04 29 -4.91567999e+04 -5.89269683e+04 -4.55172867e+02 30 4.57860122e+04 5.98911383e+04 4.72956698e+03 31 1.36038569e+04 4.63758746e+04 2.33386543e+04 32 -8.95633123e+03 1.93090982e+04 -1.37860976e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Nb (Configuration in file "config-F-Nb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 282581.576885 Forces: 1 -2.89848072e+04 -2.83821357e+04 -2.10785130e+04 2 1.14950660e+05 2.05402483e+04 -1.97608962e+05 3 3.36127447e+04 -6.98200595e+04 4.36907997e+04 4 -1.54645845e+05 3.37982720e+04 1.30850229e+05 5 5.47121043e+03 -6.08431647e+03 -6.07291999e+03 6 7.38211350e+04 -9.85570652e+04 -9.87383686e+04 7 1.41537642e+04 -4.45419346e+04 -1.85225333e+04 8 2.87848414e+03 -4.14670918e+04 2.35110574e+04 9 -1.87258205e+04 -1.71703316e+04 -1.88429104e+04 10 2.01391791e+04 2.06612106e+04 -1.23300868e+04 11 -3.20266117e+04 4.89874795e+04 2.25316746e+04 12 -1.41910320e+04 1.66097849e+04 1.60058844e+04 13 -4.25209216e+04 2.61161102e+04 -4.77111779e+04 14 1.33616275e+04 2.26194051e+04 -1.85829674e+04 15 3.56275422e+04 6.28244461e+04 8.18542381e+04 16 -4.24182156e+04 3.55009055e+04 -3.40757237e+04 17 -2.32452335e+04 -1.55379824e+04 -1.91495231e+03 18 -1.20887609e+05 2.08194047e+05 -8.14003625e+04 19 -4.48575980e+04 -9.31368550e+04 1.51220863e+05 20 -1.52569560e+04 9.28594862e+03 1.24607343e+04 21 1.59596267e+05 -1.35400277e+05 -7.69087195e+04 22 3.28395783e+04 9.34093743e+02 2.55535631e+04 23 1.44755548e+03 -1.12037917e+03 1.10389237e+03 24 1.89311512e+04 -5.78632615e+04 1.04161252e+05 25 -1.77580542e+04 -1.89498257e+03 -1.17871502e+04 26 -1.05764790e+04 1.15275895e+04 -2.74118619e+03 27 2.33031178e+04 -2.65379613e+04 2.15610255e+04 28 -2.11441732e+04 2.41276347e+04 6.50203971e+03 29 -5.94677119e+04 4.49692591e+04 -6.41582081e+04 30 7.02803912e+04 5.19297831e+04 1.05319790e+04 31 2.88556227e+04 -1.47387214e+04 4.64604308e+04 32 -2.56296388e+03 1.36271366e+04 1.44750785e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Nb (Configuration in file "config-T-Nb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 467989.996545 Forces: 1 4.71522328e+04 5.85657684e+05 -4.66723220e+05 2 1.25414089e+05 2.29988699e+04 -1.80860461e+05 3 3.44491643e+04 -6.32883777e+04 4.19302381e+04 4 -1.40706756e+05 3.67789564e+04 1.32849997e+05 5 1.22835665e+04 1.79132598e+04 3.13420165e+04 6 6.47731196e+04 -1.01620415e+05 -9.70843299e+04 7 -2.03888959e+03 -4.14920707e+04 -1.55574833e+04 8 2.89000004e+03 -4.14769538e+04 2.34991779e+04 9 -2.11110442e+04 -1.81466918e+04 2.37992070e+00 10 1.37799562e+04 5.87832654e+03 5.76305684e+03 11 -3.20420817e+04 4.90034147e+04 2.25196196e+04 12 -7.72366768e+04 -5.94806214e+05 4.67462302e+05 13 -5.63714918e+04 2.05041243e+04 -2.01802868e+04 14 5.35312251e+03 8.28218520e+03 -1.28502429e+04 15 3.01257018e+04 6.22471811e+04 8.05496116e+04 16 -3.44968347e+04 3.80825434e+03 -6.04380786e+04 17 -3.26987999e+04 8.57246586e+03 -4.29022228e+03 18 -1.20826419e+05 2.09119981e+05 -8.13295961e+04 19 -8.24849798e+04 -3.91866227e+04 1.40217983e+05 20 -2.10259887e+04 1.17278295e+04 -5.64736963e+03 21 2.37753076e+05 -1.86295386e+04 -4.91105575e+04 22 2.80954129e+04 -1.14183380e+03 2.61478220e+04 23 -3.70631862e+03 1.47495335e+04 -1.04835766e+04 24 1.88097116e+04 -5.89173639e+04 9.82940289e+04 25 -5.50390226e+03 -3.27670990e+03 -1.14843448e+04 26 -8.47776681e+04 -1.05126431e+05 -2.74530676e+04 27 3.16930681e+04 -2.79132199e+04 3.48579170e+03 28 -9.95495925e+03 5.68880902e+03 8.28469457e+03 29 -5.94806739e+04 4.49215253e+04 -6.42149581e+04 30 6.20461776e+04 5.11036318e+04 8.19372408e+03 31 4.01810753e+04 -1.40143167e+04 2.26617981e+04 32 2.96640108e+04 -2.99192717e+04 -5.49644742e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Nd (Configuration in file "config-F-Nd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 463060.096338 Forces: 1 -3.01202475e+04 -2.37006482e+04 -1.49860348e+04 2 8.27782395e+04 -6.86120487e+04 -4.64972009e+04 3 -4.27672467e+04 -2.23476456e+04 5.31174180e+04 4 -4.06533378e+04 -6.37327959e+04 9.15045741e+04 5 -1.75193824e+05 -4.02807339e+04 -2.91677122e+05 6 9.05132125e+04 -3.77500348e+04 -5.36171838e+04 7 2.57231017e+05 -3.89078499e+04 2.58504052e+05 8 1.08647167e+05 -1.51633673e+05 -3.18745829e+04 9 -7.91689582e+04 1.12529961e+05 -8.32383125e+04 10 1.22361094e+04 2.94363691e+04 -3.19644837e+04 11 -1.30201221e+05 1.31731696e+05 -1.87334478e+04 12 -1.62690896e+04 1.44823336e+04 7.21931681e+03 13 -2.06434158e+05 -1.05990959e+05 -3.76661730e+04 14 1.68609130e+05 1.74484362e+05 -1.44304653e+04 15 2.81191749e+04 2.19911018e+04 4.52874551e+03 16 5.04948649e+03 2.20862239e+04 2.51266930e+04 17 -9.85676558e+03 -1.76371404e+04 -6.84790433e+03 18 -5.00082412e+04 2.21797837e+04 -5.50349441e+02 19 -3.25992337e+04 -3.20160449e+04 5.65245011e+04 20 -1.21928921e+04 1.02569361e+04 1.63739171e+04 21 -5.62035408e+04 -6.13453842e+04 -1.09650147e+05 22 5.19921710e+04 6.40647193e+04 -1.00025323e+05 23 1.82956701e+05 -1.64943134e+05 1.27315177e+05 24 -1.16494741e+05 9.95809891e+04 8.05262419e+04 25 -1.01546811e+05 -8.01543480e+04 -4.78035804e+04 26 8.08928379e+04 1.19513980e+05 -7.13401329e+04 27 7.90006463e+04 -9.70842138e+04 4.93274343e+04 28 -7.40854424e+04 6.25026935e+04 8.85466706e+04 29 2.92056037e+03 7.36978175e+04 7.31810913e+04 30 3.82953061e+04 6.00824236e+04 -7.81733460e+04 31 2.67758785e+04 -2.93488977e+04 5.51102126e+04 32 -4.22218866e+04 1.68641628e+04 5.21697438e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Nd (Configuration in file "config-T-Nd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 812336.308775 Forces: 1 -3.75122572e+04 7.97595410e+04 -3.41433257e+03 2 8.27339643e+04 -6.49822269e+04 -3.61299523e+04 3 -2.68115274e+05 2.18619103e+05 5.65012014e+04 4 4.43882036e+04 -8.57533987e+04 1.19331082e+05 5 -1.66552399e+05 3.68898861e+04 -3.20701892e+05 6 3.04081769e+04 -3.85923153e+04 -7.20842507e+04 7 2.56196954e+05 -2.70038370e+04 2.58726157e+05 8 1.08540480e+05 -1.51524284e+05 -3.17516871e+04 9 -6.56495225e+04 1.03012597e+05 -6.60125935e+04 10 6.00865940e+04 -1.23979892e+04 2.74670277e+04 11 -1.30160151e+05 1.31626787e+05 -1.86632186e+04 12 3.85633300e+02 -3.48780259e+04 4.35108884e+04 13 -2.22756622e+05 -1.07490358e+05 -2.33881633e+03 14 1.41682147e+05 1.75236467e+05 4.77699077e+03 15 -7.25405856e+04 1.37321820e+04 -5.46338207e+04 16 2.17660609e+05 -2.81060340e+05 9.11634497e+04 17 -1.73664145e+05 2.08259523e+05 -6.80941381e+04 18 -4.98351202e+04 2.27260390e+04 -7.32392487e+02 19 -7.11440631e+04 7.38664813e+04 6.23364526e+04 20 1.65342508e+05 7.90692295e+03 1.01834058e+05 21 -1.35143309e+05 1.12062107e+05 -1.83703412e+05 22 -1.09504721e+05 8.06392844e+04 -1.93942602e+05 23 1.76309645e+05 -1.43052224e+05 1.36117295e+05 24 -1.22340564e+05 1.03476277e+05 4.74025092e+04 25 2.33102171e+04 -6.51406954e+04 -1.10760907e+04 26 2.34860643e+05 -1.28226183e+05 -2.67106579e+04 27 8.21318302e+04 -1.05392661e+05 2.51598417e+04 28 -1.05560411e+05 3.46873616e+04 -9.29788055e+03 29 2.80205630e+03 7.35561579e+04 7.30948811e+04 30 9.94233683e+04 -6.29471565e+04 -8.41132417e+04 31 -9.21629265e+02 -5.89477140e+04 3.90013367e+04 32 5.13774376e+03 -1.08667311e+05 9.69778068e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ne (Configuration in file "config-F-Ne.xyz") ----------------------------------------------------------------------------------------------------- Energy = 32.2829637357 Forces: 1 -1.14856257e+01 4.84112930e+00 -1.39484017e+01 2 -2.85956644e+01 -9.82231438e+01 -2.84234001e+01 3 1.16754969e+01 -5.17466171e+00 1.36579396e+01 4 -7.83689605e+00 -1.59361855e+01 -2.05464273e+01 5 -7.39019671e+00 -1.46797689e+01 -3.79961913e+00 6 1.30094401e+02 -3.11814948e+01 -6.09603549e+01 7 1.58830040e+00 -8.12266934e-01 2.01969899e+00 8 -1.18366912e+02 4.43408145e+01 6.35791027e+01 9 -2.43609734e+00 7.74897644e-01 -9.70133925e-01 10 -9.30639684e-01 1.99275205e+00 -2.41912608e-01 11 -1.86928095e+01 9.21913055e+01 1.59380503e+02 12 -3.03494808e+00 2.97582364e+00 -2.78662170e+00 13 4.52607127e+01 6.07216215e+00 -1.33691285e+02 14 -2.61301273e-02 -2.29112753e-02 2.40581572e-02 15 1.50490464e+00 -1.49225451e-01 -2.16133433e+00 16 -3.40438237e-02 1.01159255e-01 -1.32704864e-01 17 -1.45432168e-01 2.36864069e-02 1.79616147e-01 18 7.77467901e+00 1.47984279e+01 2.29428253e+01 19 -6.22326586e-02 -7.84348677e-02 1.87429365e-02 20 -1.13349953e-01 -6.55554948e-02 1.02979957e-01 21 -5.11007676e-02 1.63138983e-02 -4.93326461e-02 22 6.38070596e-01 -2.45835217e+00 -2.22355417e-01 23 1.97525285e-01 -3.29540945e-01 8.69660285e-02 24 -1.99240264e-01 2.21107169e-01 1.43389219e-02 25 -4.90904167e+00 -2.81689955e+00 -5.74829852e-01 26 7.21505479e+00 6.66006703e-01 1.98663362e+00 27 4.58993253e+01 -1.35261937e+02 1.00480118e+00 28 -4.60552782e+01 1.35171189e+02 1.21921238e-01 29 -1.04141176e+00 4.66190163e-02 9.93963098e-01 30 -1.34183125e-01 1.94338509e+00 6.98593122e-01 31 -1.18578527e-01 1.03827250e+00 1.51783909e+00 32 -1.88658226e-01 -2.46728075e-02 1.78190973e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ne (Configuration in file "config-T-Ne.xyz") ----------------------------------------------------------------------------------------------------- Energy = 32.2827456071 Forces: 1 -1.14856433e+01 4.84109541e+00 -1.39484033e+01 2 -2.85956633e+01 -9.82231457e+01 -2.84234128e+01 3 1.16755072e+01 -5.17475484e+00 1.36579506e+01 4 -7.83689605e+00 -1.59361855e+01 -2.05464273e+01 5 -7.39019858e+00 -1.46797911e+01 -3.79964261e+00 6 1.30094421e+02 -3.11814964e+01 -6.09603789e+01 7 1.58832928e+00 -8.12296940e-01 2.01970704e+00 8 -1.18366913e+02 4.43408131e+01 6.35790969e+01 9 -2.43611150e+00 7.74896980e-01 -9.70170661e-01 10 -9.30638668e-01 1.99277356e+00 -2.41954532e-01 11 -1.86928095e+01 9.21913055e+01 1.59380503e+02 12 -3.03496659e+00 2.97590525e+00 -2.78661971e+00 13 4.52607111e+01 6.07216005e+00 -1.33691340e+02 14 -2.61216066e-02 -2.28951913e-02 2.40374762e-02 15 1.50496145e+00 -1.49231742e-01 -2.16133065e+00 16 -3.40509097e-02 1.01231647e-01 -1.32700380e-01 17 -1.45469127e-01 2.36339954e-02 1.79612778e-01 18 7.77467901e+00 1.47984279e+01 2.29428253e+01 19 -6.22308151e-02 -7.84688129e-02 1.87941606e-02 20 -1.13407611e-01 -6.55481708e-02 1.02993991e-01 21 -5.11059549e-02 1.62258773e-02 -4.93367409e-02 22 6.38118550e-01 -2.45835432e+00 -2.22356915e-01 23 1.97549611e-01 -3.29559878e-01 8.69710289e-02 24 -1.99242781e-01 2.21112733e-01 1.43866454e-02 25 -4.90910689e+00 -2.81690329e+00 -5.74831599e-01 26 7.21505456e+00 6.66042839e-01 1.98663206e+00 27 4.58993293e+01 -1.35261938e+02 1.00483496e+00 28 -4.60552873e+01 1.35171233e+02 1.21931141e-01 29 -1.04141176e+00 4.66190163e-02 9.93963098e-01 30 -1.34167428e-01 1.94343762e+00 6.98593603e-01 31 -1.18551951e-01 1.03826848e+00 1.51787129e+00 32 -1.88666972e-01 -2.46125742e-02 1.78201369e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ni (Configuration in file "config-F-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = 3376.62726591 Forces: 1 -5.26884040e+02 -1.43315017e+02 -4.22060603e+02 2 4.14455660e+02 -3.09167995e+02 -7.46050612e+01 3 1.51032641e+03 -3.71735391e+02 -5.51523806e+02 4 -8.48386900e+02 1.46032805e+02 -4.49364728e+02 5 -2.67139075e+03 -8.65537063e+01 -3.27607350e+03 6 3.77296294e+03 -4.89860114e+03 -8.05814351e+02 7 2.86052072e+03 -2.23277339e+02 3.01805017e+03 8 -2.57833752e+03 -2.49104074e+03 2.84250532e+02 9 -4.33774645e+02 3.24551304e+02 -7.08802196e+01 10 -8.47414926e+01 2.35511323e+01 -1.55934340e+02 11 -2.10907226e+02 4.91993964e+01 -6.62978508e+02 12 -2.77022488e+02 3.27459241e+01 -1.91672674e+02 13 -3.65654880e+03 4.36633279e+03 -1.01689714e+03 14 1.09725692e+02 1.22269651e+02 -1.20815495e+01 15 2.36602130e+03 2.85616366e+03 4.85525282e+02 16 4.69088306e+01 1.49474060e+02 -4.67966418e+01 17 -1.38098008e+03 -9.96053686e+02 6.40891664e+02 18 1.02331715e+03 7.67955015e+02 2.28812393e+02 19 4.99030059e+01 -2.40218912e+02 2.23673292e+02 20 -2.41170400e+02 -4.21375921e+02 7.37784164e+02 21 -2.59325078e+02 -2.35301781e+02 2.87389385e+02 22 3.89585674e+02 -5.00097441e+01 2.79002901e+02 23 2.26009654e+01 -1.24935473e+01 1.95664149e+01 24 6.29715365e+01 3.64284577e+01 7.15309768e+01 25 -3.25911596e+02 6.19232169e+02 -3.85824899e+02 26 1.70606119e+02 3.71317766e+02 4.21351657e+02 27 9.96975044e+02 -6.19500113e+02 1.02845152e+02 28 -8.41848000e+02 7.66982519e+02 4.01651519e+01 29 1.33471484e+02 2.63391155e+01 9.34700999e+02 30 2.27862571e+02 8.08687905e+02 -3.49882502e+02 31 2.12580850e+02 -3.98155611e+02 6.49788141e+02 32 -3.35669347e+01 2.95369700e+01 4.70622566e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = 5209.74716823 Forces: 1 -1.65333630e+02 6.22133236e+03 -5.89907220e+03 2 3.74845123e+02 -2.74984598e+02 9.43479883e+01 3 1.57292534e+03 -1.54834553e+02 -5.45638831e+02 4 -6.57212591e+02 1.45623562e+02 -5.71619873e+02 5 -3.29304326e+03 2.37810250e+01 -2.50585510e+03 6 3.85375228e+03 -4.89339712e+03 -6.67745806e+02 7 2.48393311e+03 -4.17475539e+01 3.21412537e+03 8 -2.57356048e+03 -2.49456392e+03 2.80298537e+02 9 -5.02619143e+02 7.43998448e+02 7.91220818e+02 10 5.21554775e+01 -1.99545626e+02 -4.47464002e+01 11 -2.15928926e+02 5.24408327e+01 -6.65123553e+02 12 -2.86044690e+02 -6.43126714e+03 5.11750842e+03 13 -3.61042194e+03 4.51602104e+03 -8.69123890e+02 14 -9.92445778e+01 -1.81018365e+02 4.36261684e+01 15 2.36076348e+03 2.86117009e+03 4.87547432e+02 16 -1.07353811e+00 6.02824070e+01 -3.56896193e+01 17 -1.61134837e+03 -4.97520143e+02 8.21710998e+02 18 1.01902555e+03 7.62632057e+02 2.33118266e+02 19 8.19709973e+01 -7.02389024e+01 5.28103694e+01 20 -1.08278256e+02 -1.06177794e+03 4.30409166e+01 21 -2.48252496e+02 -1.70381475e+02 2.53533383e+02 22 4.11338460e+01 -1.74022200e+02 3.54605193e+02 23 8.79377380e+02 3.01687650e+02 -7.25548972e+02 24 -2.52957501e+01 -1.24804266e+02 -2.98881919e+02 25 2.36309098e+03 1.63181895e+02 -2.42455187e+03 26 4.33492882e+02 -7.02303019e+01 4.46617551e+02 27 1.09358230e+03 -5.85863236e+02 -8.65755746e+01 28 -6.16662951e+02 8.62854967e+02 -6.65813412e+01 29 1.37292751e+02 2.88996686e+01 9.38066076e+02 30 1.72556990e+02 8.28142674e+02 -3.33337179e+02 31 -2.60665463e+03 1.23397954e+02 2.59517819e+03 32 -2.98923253e+02 -2.69249282e+02 -2.72635500e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = No (Configuration in file "config-F-No.xyz") ----------------------------------------------------------------------------------------------------- Energy = 14407.7895322 Forces: 1 -2.55274269e+03 -1.22552205e+03 -3.09940206e+03 2 1.37698306e+01 -2.44405166e+01 -6.15826480e+02 3 3.13389500e+03 -3.00728941e+01 2.50571788e+03 4 -1.11666967e+03 1.63289175e+02 -1.46661819e+03 5 -1.52109348e+03 -1.50062226e+03 -6.07709683e+02 6 1.88808837e+03 -3.53206609e+02 -2.85013632e+03 7 4.66595286e+02 -4.17624198e+03 -2.71655165e+03 8 -1.44113834e+03 -5.05644975e+03 -5.63589236e+03 9 -4.41181488e+02 1.52638507e+02 -2.63224688e+02 10 -1.25488822e+02 1.92045417e+02 -3.01911773e+02 11 -1.09944364e+04 1.46483703e+03 7.01414422e+03 12 -3.20089091e+03 1.11828180e+03 -1.68135197e+03 13 9.71432418e+03 -4.78453854e+02 -9.73049111e+03 14 6.13938711e+01 1.26829781e+02 -1.32175181e+02 15 1.53554731e+03 2.42019745e+03 1.61243810e+03 16 5.59826897e+02 4.94300525e+02 -1.24464772e+02 17 -1.73596639e+03 -7.31704814e+02 -7.97618074e+01 18 4.23310075e+03 -6.08861135e+03 -2.06259638e+02 19 -1.00845359e+03 -1.48614398e+03 2.60045752e+03 20 -2.74922156e+02 -1.80279945e+01 9.01886691e+02 21 6.15343440e+02 -2.76629872e+03 -4.77366607e+03 22 3.76003402e+03 4.15591855e+03 1.99420448e+03 23 2.39952304e+03 -3.82859699e+03 3.88820549e+03 24 -1.29309678e+03 3.94252371e+03 3.77204975e+03 25 -7.06649376e+03 5.18008269e+03 6.66295874e+02 26 2.38890394e+03 5.28370789e+02 2.34819626e+03 27 2.32646078e+03 -1.95115801e+03 1.16051288e+03 28 -2.57382245e+03 2.30989519e+03 3.03711211e+02 29 1.41814107e+03 6.80275484e+03 5.20216660e+03 30 1.86362136e+02 4.32450076e+01 1.10334696e+02 31 4.46430425e+02 3.79696921e+02 1.25411794e+02 32 1.98656557e+02 2.40644401e+02 7.97103125e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = No (Configuration in file "config-T-No.xyz") ----------------------------------------------------------------------------------------------------- Energy = 26911.4510196 Forces: 1 -4.03439520e+03 1.06408938e+03 -3.08469347e+03 2 8.46910632e+03 2.20275044e+02 8.50746342e+03 3 3.36813866e+03 7.91363861e+02 2.43628706e+03 4 1.06561968e+04 -5.94153445e+02 -6.62624821e+03 5 -1.39511439e+03 -2.29849611e+03 1.47844212e+03 6 8.25948718e+02 -3.35031186e+03 9.61065765e+02 7 -1.72895030e+03 -4.80113922e+03 -3.30583162e+03 8 -1.46035597e+03 -5.05276809e+03 -5.63478694e+03 9 4.92464553e+03 -7.08141914e+01 -1.53071444e+03 10 1.16280712e+03 -2.27080846e+03 2.02521562e+03 11 -1.09918301e+04 1.46402216e+03 7.01790462e+03 12 7.93692120e+03 -2.88703828e+02 -1.17346549e+04 13 9.64513045e+03 -3.94272580e+02 -9.49562879e+03 14 -1.98281982e+03 1.63178058e+03 -1.89560769e+02 15 -4.14027711e+03 4.95853246e+03 3.57938397e+03 16 4.78348975e+02 6.62493335e+01 -6.87001775e+01 17 1.21338194e+03 -7.88611958e+02 -1.04901967e+02 18 4.23802079e+03 -6.08790654e+03 -2.08745990e+02 19 -1.15249548e+03 1.81241905e+03 7.35387879e+02 20 -7.32406376e+03 -1.01191738e+03 -8.31973497e+03 21 5.45209297e+02 -2.22298394e+03 -5.12043025e+03 22 -5.12958762e+03 3.75183647e+03 8.08342560e+03 23 1.14832735e+03 -3.60437385e+03 4.50200117e+03 24 -1.46948726e+03 5.26028711e+03 1.51505616e+03 25 -6.48743108e+03 5.41718616e+03 8.08329678e+02 26 2.42880516e+03 1.45858388e+02 2.37861921e+03 27 2.33151329e+03 -2.16687359e+03 7.75568116e+02 28 -3.71452034e+03 6.60063558e+02 1.61104404e+00 29 1.41806268e+03 6.80297562e+03 5.20229040e+03 30 -1.15193379e+04 -1.03389085e+03 1.07078955e+04 31 -8.24046413e+02 3.52177089e+03 -4.51583153e+03 32 2.56414839e+03 -1.53068418e+03 -7.75483310e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Np (Configuration in file "config-F-Np.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2653458.20987 Forces: 1 -2.40035271e+05 -9.87563136e+05 -1.21305920e+06 2 1.88305522e+05 -1.50931123e+05 -3.17532202e+05 3 -6.19691716e+06 3.71504215e+05 7.04105683e+06 4 -1.97716048e+04 8.73463575e+05 1.18013103e+06 5 6.05741376e+06 -6.70248414e+05 -7.15953377e+06 6 1.87773989e+04 -8.23054043e+04 -1.00645069e+05 7 1.21826785e+04 -9.77978019e+04 -6.83245316e+04 8 3.47905193e+05 -2.18437838e+05 -2.20032415e+05 9 -1.31243430e+05 9.29179580e+04 -5.36560613e+04 10 5.40372369e+04 3.17560266e+04 -6.96504279e+04 11 2.52515238e+05 1.68008792e+06 -1.18136578e+06 12 -6.42900747e+04 -1.18047132e+03 6.47438032e+04 13 -1.58738819e+05 -1.17711953e+05 -9.85451586e+04 14 1.47147970e+05 1.53121446e+05 3.80841398e+04 15 5.46987712e+04 7.07095349e+04 8.11952435e+04 16 1.15647093e+04 1.97294427e+04 -1.36774094e+04 17 -1.78511165e+04 -3.05044940e+04 -2.67643841e+03 18 1.05855903e+04 -1.85740249e+06 1.14640129e+06 19 2.30023119e+04 -4.31396052e+04 3.50094605e+04 20 -4.99376080e+04 1.07881916e+04 3.86509744e+04 21 2.52926300e+04 -9.19101374e+04 -8.57592132e+03 22 1.20779456e+05 2.52558632e+04 5.96450349e+04 23 2.10732399e+04 -2.58669501e+04 1.48648147e+04 24 -1.29728265e+05 -6.03477057e+04 1.29901102e+05 25 -6.14606616e+05 -1.21941091e+06 -9.75008636e+05 26 1.29935686e+05 1.32466441e+05 -1.53945830e+05 27 8.29130459e+05 -5.51690818e+05 4.04918593e+05 28 -9.25751617e+05 2.29779963e+06 1.13367174e+06 29 3.71963772e+04 3.02181191e+05 1.87094138e+05 30 8.36537238e+04 3.41680459e+04 -6.39732448e+04 31 1.58697118e+05 6.75503998e+04 6.63859536e+04 32 -3.50234907e+04 4.29493663e+04 7.84479520e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Np (Configuration in file "config-T-Np.xyz") ----------------------------------------------------------------------------------------------------- Energy = 3220174.3769 Forces: 1 1.78005310e+04 -1.18760176e+06 -1.09438972e+06 2 1.92229520e+05 -1.59967088e+05 -2.96904721e+05 3 -6.25283733e+06 5.02140059e+05 7.03685253e+06 4 1.23102720e+05 9.28569858e+05 1.16015479e+06 5 6.06089573e+06 -5.88909875e+05 -7.19743798e+06 6 -2.59608099e+05 7.51124665e+04 9.29727071e+04 7 -1.61013419e+05 -1.27245210e+05 -2.50235416e+04 8 3.47872624e+05 -2.18339704e+05 -2.19992011e+05 9 -7.51313852e+04 9.14872518e+04 8.88178533e+04 10 4.08294162e+04 2.09463093e+03 -2.24328904e+04 11 2.52648107e+05 1.68005986e+06 -1.18122095e+06 12 -2.46219109e+04 -5.05466457e+04 3.70247191e+04 13 -1.95462856e+05 -3.64987030e+05 6.35963467e+05 14 1.22474576e+05 1.18647144e+05 1.87065346e+04 15 2.30301312e+04 6.91714033e+04 9.81201148e+04 16 7.47040291e+04 -1.62263346e+05 3.92699841e+04 17 7.50502571e+04 7.89094436e+04 2.85332667e+04 18 1.50176230e+04 -1.85695187e+06 1.14606186e+06 19 3.36079608e+03 1.61710236e+05 1.77757596e+05 20 2.38152696e+05 1.75673250e+05 -9.84983631e+04 21 5.13610182e+04 -4.03879515e+04 -8.07585849e+03 22 5.78158095e+04 2.95178763e+04 5.38457053e+04 23 -2.17266083e+05 -2.74220084e+05 -8.31365287e+04 24 -1.41929475e+05 -6.11704856e+04 1.13167390e+05 25 -5.79958397e+05 -1.20545553e+06 -9.83142028e+05 26 1.61763428e+05 -1.00102292e+05 -3.13436912e+05 27 8.55862015e+05 -5.57283365e+05 2.99842328e+05 28 -9.08800671e+05 2.30915605e+06 1.08238501e+06 29 3.70492006e+04 3.02150043e+05 1.86996965e+05 30 -1.67200683e+04 -4.49086711e+04 -5.18717312e+04 31 1.10348080e+05 1.49698039e+05 -1.47342670e+05 32 -2.80186077e+04 3.26243287e+05 -5.73566915e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = O (Configuration in file "config-F-O.xyz") ----------------------------------------------------------------------------------------------------- Energy = -85.2147045412 Forces: 1 4.20779647e+00 8.25270134e+00 6.88946594e+00 2 1.03902388e+00 -4.07779029e+00 7.58139778e+00 3 4.65855875e+00 9.39428345e+00 -1.90220239e+00 4 4.51802885e+00 -6.31919257e+00 -4.30314942e+00 5 -1.44180359e+00 5.27959315e+00 5.80053313e+00 6 -4.01713113e+00 -1.15197930e+00 3.26131806e+00 7 -3.41816749e+00 4.19581233e+00 3.96863610e-01 8 -6.34048270e+00 -3.65020185e+00 4.45172856e-01 9 2.73600512e+00 1.67059658e+00 4.56969772e+00 10 7.05442379e-01 -3.32517815e+00 3.18509765e+00 11 6.54486191e+00 -1.54382812e+00 4.19285842e+00 12 2.00952035e+00 -6.15385893e+00 5.49765003e-01 13 9.68874810e+00 8.11807038e+00 1.19589210e+01 14 -9.89046445e+00 -1.00183443e+01 8.26763999e+00 15 -1.16052375e+01 4.12598795e+00 -5.38563596e+00 16 2.28652549e+00 -1.08915422e+01 -4.68471939e+00 17 2.54348363e+00 2.52480163e+00 -1.66715639e+00 18 6.31542772e+00 3.46473821e+00 -4.69318479e+00 19 1.22641439e+00 2.26013770e+00 -3.01110931e+00 20 2.54628375e+00 2.58450423e+00 -1.94325278e+00 21 9.60919318e-01 5.40711905e+00 -1.50799853e+00 22 -5.66475419e+00 -1.27779372e+00 -3.97304605e-01 23 -2.66919698e+00 2.05471076e+00 -2.74514045e+00 24 2.31310129e+00 1.47669551e+00 -4.65520480e+00 25 3.99738780e+00 3.58761020e+00 -1.04591327e+00 26 -2.89031807e+00 -4.28247318e+00 1.75116624e+00 27 -2.77891388e+00 6.63237453e-01 -4.24146117e+00 28 4.21824211e+00 -3.14817061e+00 -3.12278049e+00 29 -3.28321060e+00 -2.63636361e+00 -6.42199676e+00 30 -5.37343438e+00 -2.34636082e+00 -1.77788237e-01 31 -4.16134203e+00 -9.56755210e-01 -3.56780450e+00 32 1.01868565e+00 -3.28076706e+00 -3.37609414e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = O (Configuration in file "config-T-O.xyz") ----------------------------------------------------------------------------------------------------- Energy = -149.30986523 Forces: 1 -2.25684164e+00 9.38154744e+00 5.40199941e+00 2 -3.02645458e-01 -4.38560208e+00 3.56597567e+00 3 4.36921201e+00 2.82654225e+00 -5.33972380e+00 4 -2.68082638e+00 -7.39199760e+00 -6.84533037e+00 5 -3.32885973e+00 -7.26797089e-01 2.71845561e+00 6 6.41265615e+00 -3.03841256e+00 3.85834239e+00 7 -8.54036844e-01 -7.68766482e-01 4.07754727e-01 8 -6.19006233e+00 -4.06536502e+00 1.01623025e-01 9 -4.98419256e+00 3.12640155e+00 2.13784093e+00 10 2.56513171e+00 4.56733183e+00 3.18655840e+00 11 6.40262982e+00 -1.15773562e+00 3.78435972e+00 12 -1.65228561e+00 -1.95347679e+00 1.66529088e+00 13 1.21527367e+01 8.17514308e+00 7.02824078e+00 14 -6.22807603e+00 -1.03246711e+01 3.85355135e+00 15 -7.12075515e+00 4.94244219e+00 -6.90284163e+00 16 4.11881537e+00 -4.86448233e+00 -4.61613069e+00 17 -5.62909817e-01 -3.22094141e+00 -2.66580521e-01 18 6.13547025e+00 3.24664129e+00 -4.55492806e+00 19 2.26052727e-01 -7.15419635e+00 -4.73639124e+00 20 4.93674476e-01 1.30357304e+00 2.34307851e+00 21 7.57155510e-01 1.09894104e+00 -8.16194512e-01 22 -2.49250835e+00 -1.67632573e+00 -1.15728414e+00 23 1.37890547e+00 -4.19297765e+00 -1.56399952e+00 24 2.17618073e+00 7.46683397e-01 -2.23342720e+00 25 -2.43224892e+00 6.42643038e+00 -1.24654982e+00 26 -2.15679730e+00 6.65362766e+00 6.81813516e+00 27 -3.27651949e+00 1.67908611e+00 -8.79876099e-01 28 -9.35208096e-02 1.82208937e+00 -3.74462704e+00 29 -3.01897321e+00 -2.28415845e+00 -6.33537530e+00 30 2.08525513e+00 -1.01260592e+00 -3.30421267e-01 31 -2.90262215e+00 8.37727669e-01 3.21752238e+00 32 3.26080575e+00 1.38430385e+00 1.48095226e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Os (Configuration in file "config-F-Os.xyz") ----------------------------------------------------------------------------------------------------- Energy = 55465.8565418 Forces: 1 -6.67575064e+03 -6.32300423e+03 -6.55289228e+03 2 1.57889853e+03 1.01637891e+04 -1.42789448e+04 3 -1.54415014e+04 -9.06314303e+03 2.63171367e+04 4 -6.78634773e+03 -5.69668696e+02 6.42452752e+03 5 1.86901813e+04 -8.77623362e+03 -1.50865463e+04 6 2.76362611e+03 3.27088085e+03 -2.14975930e+03 7 2.91569546e+03 -1.42658473e+04 -6.86057914e+03 8 3.24613923e+04 -3.61140056e+04 -1.16802564e+04 9 -5.46045488e+03 -4.90722788e+02 -9.60549761e+03 10 4.27354190e+03 5.61425156e+03 -3.43734108e+03 11 -2.43421357e+04 3.20554912e+04 -1.66206517e+04 12 -1.62282084e+04 2.51100391e+03 -1.34409043e+04 13 -3.33843381e+03 -4.79726594e+03 -1.60796487e+03 14 4.81845144e+03 4.94297028e+03 -8.24533519e+02 15 5.99334766e+03 -3.60386173e+03 -3.67127229e+03 16 -4.17228427e+03 4.19792041e+03 -2.50863885e+03 17 -9.84500127e+03 -3.86655544e+03 -9.48997358e+03 18 4.09726268e+03 -1.91301372e+04 9.48316047e+03 19 1.16229970e+04 -9.60950515e+03 1.14689246e+04 20 -1.63354242e+04 -5.95219518e+03 7.80419328e+03 21 -8.07293339e+03 -6.01649328e+03 -6.51041079e+03 22 3.27356961e+03 1.43371793e+04 6.41084818e+03 23 1.32532349e+04 -5.81433950e+03 9.01942039e+03 24 -3.51324748e+03 7.70415002e+03 3.75151650e+03 25 -2.37491024e+04 1.33038309e+04 -9.96866611e+03 26 1.35362176e+04 2.46139550e+03 1.79627122e+04 27 1.51991285e+04 1.14352770e+04 1.08619613e+04 28 -2.62695985e+03 2.69124735e+03 1.45133639e+03 29 8.00306225e+03 1.65195501e+04 1.81610254e+04 30 5.87391043e+03 3.21339787e+03 -1.53267181e+02 31 1.85090406e+03 -1.27608358e+03 2.04065011e+03 32 -3.61763659e+03 1.24672703e+03 3.29068717e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Os (Configuration in file "config-T-Os.xyz") ----------------------------------------------------------------------------------------------------- Energy = 66414.3452828 Forces: 1 -8.17110678e+03 -1.73523070e+03 -7.93848978e+03 2 2.24095927e+03 1.05192755e+04 -1.12981860e+04 3 -1.53032546e+04 -7.15891726e+03 2.68614496e+04 4 -4.26105228e+03 2.27705440e+02 7.21721139e+03 5 1.99353678e+04 -4.53334132e+03 -1.54471037e+04 6 -1.84066356e+02 3.64916333e+03 -2.26467380e+03 7 3.59708378e+03 -5.82467335e+03 -1.38013854e+04 8 3.24679891e+04 -3.61289116e+04 -1.16874498e+04 9 -6.77274494e+03 -3.36122585e+02 -5.92951292e+03 10 5.40545814e+03 -1.34614089e+02 -4.09431920e+03 11 -2.43532434e+04 3.20638455e+04 -1.66328978e+04 12 -1.56635023e+04 -8.98079912e+02 -1.19673224e+04 13 -4.15995417e+03 -4.79421041e+03 5.68107331e+02 14 5.49316905e+03 3.85556930e+03 -5.61749570e+02 15 5.60897810e+03 -3.61776628e+03 -3.71923672e+03 16 -4.51730601e+03 4.98623028e+02 -2.63765678e+03 17 -1.44703435e+04 7.26998097e+03 -8.25119260e+03 18 4.08434704e+03 -1.91414917e+04 9.49547898e+03 19 1.14130944e+04 -9.46972001e+03 1.01043902e+04 20 -1.70914039e+04 -5.83038035e+03 6.44958947e+03 21 -1.02071231e+04 5.84419211e+03 -1.28847624e+04 22 2.62604359e+03 1.42288809e+04 6.61448763e+03 23 1.46767994e+04 -3.24289485e+03 8.64370167e+03 24 -3.16590640e+03 7.58086067e+03 2.86663859e+03 25 -2.30737346e+04 1.33458292e+04 -1.00325477e+04 26 1.87947476e+04 -8.49352940e+03 1.72294364e+04 27 1.62000620e+04 1.11781101e+04 6.93429620e+03 28 -2.86493078e+03 2.39789486e+03 7.36580202e+02 29 8.01335682e+03 1.65318690e+04 1.81698065e+04 30 6.48894765e+03 -7.51918281e+03 6.49384800e+03 31 2.33338511e+03 -1.71674991e+03 5.92521799e+02 32 -5.12011575e+03 -8.61598340e+03 1.01709425e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = P (Configuration in file "config-F-P.xyz") ----------------------------------------------------------------------------------------------------- Energy = 152.365546038 Forces: 1 -5.65331594e+01 -7.49554814e+01 -4.15793217e-01 2 1.56502719e+02 -5.51055850e+01 -2.11765985e+01 3 -4.94728543e+02 -3.19709204e+02 -5.79942131e+02 4 -9.86407594e+01 2.61849510e+01 -9.17590894e+01 5 -1.15846262e+02 -3.30544303e+01 -1.02667001e+02 6 3.40042575e+02 -1.59596669e+02 -6.11349943e+01 7 6.65383701e+01 -2.97714809e+01 8.50056482e+01 8 3.70193642e+02 -3.16613908e+01 -5.17042372e+01 9 -1.28146227e+02 4.52448943e+01 -1.01339287e+02 10 -4.55764858e+02 7.17845205e+01 -6.87124464e+02 11 -1.39495103e+02 -2.32221975e+02 1.06151414e+02 12 -3.29521491e+01 1.14241752e+02 8.25047491e+01 13 -2.73366750e+02 2.56884050e+02 -2.23133618e+02 14 -1.34852059e+01 3.94976468e+02 -2.45172269e+02 15 1.60477405e+01 -2.99247209e+02 3.33576846e+02 16 5.47121912e+02 1.36181068e+02 5.57500376e+02 17 -2.74988243e+02 -5.91063083e+02 -6.51045987e+02 18 -4.05671309e+01 3.01601823e+02 1.59182198e+02 19 3.74531464e+02 -1.12574858e+02 3.01303589e+02 20 -1.91093751e+02 5.81821144e+02 4.54190589e+02 21 4.43329281e+02 -2.48339362e+02 4.56202192e+02 22 -5.76492174e+00 3.54480393e+01 -3.64788213e+01 23 7.85769916e+01 -1.47093202e+02 3.94012337e+00 24 -3.99228480e+02 -2.23833089e+02 3.92315513e+01 25 -1.18242843e+02 -1.20874684e+02 -2.81386309e+02 26 4.16505076e+01 3.22167319e+00 -2.87283646e+01 27 1.51216846e+02 -6.43556625e+01 1.52894797e+02 28 -5.43197604e+01 1.36948666e+02 1.53515681e+02 29 2.83586255e+01 2.87117591e+02 3.47534363e+02 30 -1.69929190e+01 -1.19428924e+01 -6.53476925e+00 31 3.09583728e+02 3.29086161e+02 -5.74400995e+01 32 -1.35373359e+01 3.46574583e+01 -5.55028283e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = P (Configuration in file "config-T-P.xyz") ----------------------------------------------------------------------------------------------------- Energy = 308.940223847 Forces: 1 -4.10741733e+01 -1.27113741e+02 1.41818377e+01 2 1.65899269e+02 -2.99616463e+01 1.83022392e+01 3 -5.17430326e+02 -2.95477503e+02 -5.83375911e+02 4 -5.12187459e+01 3.74690113e+01 -1.51872959e+02 5 -2.24924054e+02 -3.79467569e+02 4.30308907e+02 6 3.73145152e+02 -1.96890625e+02 -1.27541788e+01 7 2.96184346e+02 3.47133038e+03 1.88452517e+03 8 3.73916117e+02 -3.51046349e+01 -5.56894750e+01 9 -8.91169146e+01 5.57506750e+01 -1.45790520e+02 10 -4.73483999e+02 9.24318150e+01 -6.86222443e+02 11 -1.44356495e+02 -2.27974243e+02 1.00935522e+02 12 8.71918541e+02 2.77875451e+02 4.24560830e+02 13 -3.57575973e+02 5.11090512e+02 1.58103804e+02 14 -8.62416237e+02 -2.96970108e+03 -2.35907108e+03 15 -3.48346582e+02 -5.88373659e+02 3.67145469e+02 16 5.72128522e+02 1.07824116e+02 5.44080750e+02 17 -2.07930289e+02 -6.24418956e+02 -5.99317219e+02 18 -4.59698295e+01 2.91870259e+02 1.62665881e+02 19 4.18537086e+02 -1.43905814e+02 2.44705885e+02 20 -2.10970333e+02 6.24127496e+02 4.23162386e+02 21 4.58659872e+02 -2.53102787e+02 4.63118708e+02 22 -1.97881812e+02 1.06436939e+02 -3.37429348e+01 23 2.09335633e+02 -1.94350107e+02 -1.49663263e+02 24 -3.56731311e+02 -1.19500908e+02 -7.41192928e+02 25 -8.94045851e+01 -1.61212339e+02 -2.81615703e+02 26 7.72195834e+01 -4.46491684e+01 -4.44708653e+01 27 1.52226806e+02 -6.27849205e+01 1.68270002e+02 28 8.79991193e+01 1.31359218e+02 3.24727821e+02 29 3.02241638e+01 2.90299288e+02 3.50190600e+02 30 -2.02400679e+02 5.31703150e+01 -1.51107906e+02 31 3.30326758e+02 3.54042557e+02 -7.66885657e+01 32 3.51137055e+00 4.89116712e+01 -6.40986061e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pa (Configuration in file "config-F-Pa.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1329906.60317 Forces: 1 -1.89722964e+04 -7.44080598e+04 -7.90655991e+04 2 -5.83360420e+05 -2.40046630e+04 -6.00207575e+05 3 9.33482865e+05 -6.02065680e+05 -2.90258802e+05 4 -5.28038794e+05 5.88410772e+05 -1.71638743e+05 5 1.83659065e+05 -6.56203460e+05 -6.20544385e+05 6 3.98766488e+04 1.38173977e+04 -2.00699624e+04 7 9.88883433e+03 -7.65765860e+03 -4.71921273e+03 8 4.54501211e+05 4.20058417e+05 9.37347034e+05 9 -1.53076793e+04 4.36510880e+03 -1.22864699e+04 10 -5.36703774e+03 2.31493157e+04 -1.24112240e+04 11 -1.39547177e+05 -1.82439859e+05 -2.00491785e+05 12 -5.89486898e+04 4.92689184e+04 -7.72476234e+04 13 1.97335311e+05 2.52249824e+05 -5.47597418e+04 14 1.70585003e+03 2.57878057e+03 -2.76347590e+03 15 7.42038948e+04 -6.19016789e+04 -1.71367323e+04 16 3.21473802e+05 2.08513226e+05 -3.14911779e+05 17 -6.29990019e+05 -1.94543383e+05 4.98143484e+05 18 -7.01465017e+03 5.97800053e+04 3.44354150e+05 19 -5.06751889e+05 -4.25354635e+05 -4.91364603e+04 20 -4.13602872e+04 -3.28610593e+04 1.30519281e+04 21 -1.07480654e+06 -7.66962200e+04 -9.96848559e+05 22 2.72831878e+04 5.78848901e+04 -2.65134238e+04 23 1.07139273e+06 -7.81854623e+03 1.00850085e+06 24 4.96464601e+05 4.24405001e+05 9.16575084e+04 25 -1.16874541e+05 -1.54742287e+05 -2.86454621e+04 26 -2.27291727e+05 3.40334834e+05 3.70891288e+05 27 -8.74644099e+04 -1.47799218e+04 1.30497448e+05 28 -1.59846428e+04 8.17145288e+04 9.35036622e+04 29 1.31014418e+05 -2.48885433e+05 -2.01270692e+05 30 5.12311107e+04 9.06959753e+04 -5.26811958e+04 31 3.39453596e+05 -2.19389024e+05 6.63816242e+04 32 -2.75886325e+05 3.66524575e+05 2.79279925e+05 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pa (Configuration in file "config-T-Pa.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1707842.67136 Forces: 1 4.83112881e+03 2.45226900e+03 -9.42720080e+04 2 -6.19554604e+05 -8.89512793e+03 -5.30160326e+05 3 9.39439360e+05 -5.79908466e+05 -2.93192183e+05 4 -5.09486650e+05 5.96292215e+05 -1.67410534e+05 5 1.98000034e+05 -7.11811498e+05 -4.97282476e+05 6 2.33496523e+04 1.32817517e+04 -1.42163437e+04 7 -2.41269593e+05 1.07694226e+05 -1.25163164e+05 8 4.54440759e+05 4.20268047e+05 9.38120937e+05 9 9.36243554e+03 1.32572704e+03 1.37411953e+04 10 3.00931914e+04 -2.61864278e+04 1.84047257e+04 11 -1.39513716e+05 -1.82490479e+05 -2.00477057e+05 12 6.26856296e+04 -1.42743563e+05 -1.29240571e+05 13 1.98920814e+05 2.43445239e+05 -2.47817988e+04 14 -1.14298476e+05 2.82971789e+04 2.38096710e+05 15 6.83568457e+04 -6.35327750e+04 -1.59431863e+04 16 3.18998979e+05 2.01761943e+05 -3.17116430e+05 17 -4.92417405e+05 -8.51168997e+04 6.50308698e+05 18 -6.97994631e+03 5.98322397e+04 3.44315520e+05 19 -5.15743281e+05 -4.15011610e+05 -9.36617629e+04 20 4.91152420e+04 -2.80032406e+04 5.33768581e+04 21 -1.21916006e+06 1.58318361e+05 -9.39068830e+05 22 -6.73735939e+04 4.86051369e+04 -8.25725704e+04 23 9.21162651e+05 1.88854043e+05 9.79435829e+05 24 5.31122392e+05 4.70666427e+05 -6.35622570e+04 25 -4.23042493e+04 -1.89560743e+05 -3.41868512e+04 26 -2.20937515e+05 3.22330810e+05 3.74784175e+05 27 -9.21700585e+04 -9.83084402e+03 9.96518202e+04 28 3.05754894e+05 7.50009202e+03 -2.49387199e+04 29 1.30704018e+05 -2.49892085e+05 -2.01519850e+05 30 1.02452637e+05 -1.62504347e+05 -1.01559722e+05 31 2.15779140e+05 -3.61322460e+05 -2.15163974e+04 32 -2.83360657e+05 3.45884859e+05 2.61606569e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pb (Configuration in file "config-F-Pb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 10543.5179793 Forces: 1 -9.66019997e+02 -1.07822053e+03 -1.77378905e+02 2 4.65533928e+03 -1.76444752e+02 -6.04056803e+03 3 -1.62042431e+03 -9.38153148e+02 -1.09019937e+03 4 -3.58680703e+03 -1.46717585e+03 7.59849392e+03 5 3.67180608e+02 -1.36478808e+03 -1.65272586e+03 6 2.04118731e+03 -5.37980288e+03 -5.43393711e+03 7 5.40540646e+02 -1.77583899e+03 -1.25408426e+03 8 4.97168444e+02 4.98553770e+03 -3.02512203e+03 9 -1.36919400e+03 2.06181370e+03 -2.09313139e+03 10 2.01082580e+02 1.47606355e+02 -3.67827572e+02 11 3.40193222e+02 -1.00085070e+02 -1.04372603e+03 12 -2.96681269e+02 3.82663728e+02 2.60064057e+02 13 -1.71504897e+03 9.23801794e+02 -6.61210498e+02 14 2.00346150e+03 2.61203308e+02 -1.45348521e+03 15 -1.02807311e+02 4.59154438e+03 5.63889396e+03 16 -1.83098634e+03 3.97460420e+02 1.22888120e+03 17 -4.21256818e+02 -2.51425058e+02 -3.27343657e+02 18 -3.32375602e+03 1.29045792e+03 -5.06616085e+02 19 4.18526201e+03 -4.38404527e+03 7.85771036e+02 20 -4.44479786e+03 4.24577246e+03 -7.09506338e+01 21 2.37536902e+03 -5.32333019e+03 3.89196801e+03 22 3.66621257e+02 1.00406191e+03 1.70599124e+03 23 7.50248208e+02 -5.30636192e+02 2.76699982e+02 24 8.16810145e+02 8.07660140e+02 2.37059155e+03 25 -1.66235086e+02 -2.85070780e+03 -2.80849327e+03 26 -1.01621831e+03 2.24167546e+03 -6.07259563e+02 27 -6.87376555e+01 -9.38747429e+02 1.46416413e+03 28 -5.84508579e+02 2.86705399e+03 2.87625384e+03 29 7.55222285e+02 -1.57281235e+03 -1.45882618e+03 30 2.96353043e+03 7.54935077e+02 -2.47540260e+03 31 1.97557340e+03 -2.32065531e+03 1.38215876e+03 32 -3.32131080e+03 3.48962055e+03 3.06835656e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pb (Configuration in file "config-T-Pb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 24121.0366022 Forces: 1 -3.84123379e+03 -2.22360326e+03 4.32417277e+03 2 5.51247737e+03 1.59648609e+03 -3.26946955e+03 3 -2.40707617e+03 9.88635723e+01 -7.48345664e+02 4 -3.12233239e+03 -1.47615609e+03 7.67798559e+03 5 1.55892591e+02 -2.31883687e+02 -2.06289334e+03 6 -4.40673629e+03 -1.02926424e+04 -4.55363938e+03 7 6.42882926e+01 -1.40404068e+03 -1.18373671e+03 8 5.00132256e+02 4.98677332e+03 -3.02772188e+03 9 5.55597506e+03 6.62114530e+03 -2.79333141e+03 10 -3.71807648e+03 3.27253031e+04 3.02117433e+04 11 3.37050960e+02 -1.12207273e+02 -1.04471816e+03 12 5.24091811e+03 4.57244931e+01 4.13608755e+03 13 -1.79702344e+04 -3.17645787e+03 1.79846441e+04 14 -3.74834844e+03 -3.93184289e+02 -4.72192466e+03 15 -9.84954210e+02 4.58073883e+03 6.18702545e+03 16 -6.93074138e+02 -1.63690819e+03 1.53299728e+03 17 3.44904602e+02 -1.42068955e+02 -2.06993556e+02 18 -3.32541843e+03 1.28772626e+03 -5.04472754e+02 19 7.44290690e+03 -5.63868334e+03 -4.63034194e+03 20 -4.63683757e+03 5.88510337e+03 -2.58800942e+03 21 2.31263124e+03 -5.10684970e+03 3.94898495e+03 22 -2.28978634e+02 1.03222563e+03 1.52541935e+03 23 1.41931745e+02 -6.30475841e+02 -7.09745921e+00 24 8.47117897e+02 8.22293706e+02 2.13145972e+03 25 3.27603569e+02 -2.73676432e+03 -2.65789333e+03 26 -9.92402479e+02 2.06545181e+03 -5.08068948e+02 27 3.85633371e+03 -3.35536679e+04 -2.92747470e+04 28 2.61323463e+02 2.65282599e+03 3.38343815e+03 29 7.56271615e+02 -1.56999777e+03 -1.45988626e+03 30 1.76272737e+03 7.04939076e+02 -3.22380221e+03 31 1.80133422e+04 1.79466967e+03 -1.75477092e+04 32 -3.35812551e+03 3.42532134e+03 2.97084467e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pd (Configuration in file "config-F-Pd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 16989.4962595 Forces: 1 -1.85859479e+04 -5.23273447e+03 -2.34504881e+04 2 -6.42943497e+02 3.57367872e+02 -2.50910737e+03 3 2.24597950e+04 -2.23639742e+03 2.17603852e+04 4 -5.17435622e+03 6.75106703e+03 2.24478019e+03 5 -4.14610528e+02 -9.93607043e+02 -2.81651291e+02 6 2.89690687e+03 -4.13226842e+03 -3.34152034e+03 7 1.47979522e+03 -3.21693598e+03 -4.63180273e+02 8 8.83997670e+02 -1.48235553e+03 3.37420867e+03 9 -2.14661636e+02 1.13888197e+02 -2.34236979e+02 10 -4.43303664e+02 8.44365684e+01 -6.61579543e+02 11 2.22187299e+03 -9.18821554e+03 -7.55538189e+03 12 -1.42626703e+03 4.08414290e+02 -9.82741247e+02 13 -3.65046944e+03 6.54430917e+03 -3.21148628e+03 14 1.18184240e+04 -1.38099061e+02 -1.06139534e+04 15 2.00791656e+03 6.97399827e+01 2.06589175e+03 16 -9.76960275e+03 2.90140526e+03 1.05129194e+04 17 -2.82457385e+02 -2.24364865e+02 4.48384550e+02 18 -1.78187734e+03 -1.71035068e+03 -4.98235098e+01 19 3.68562671e+02 -5.16764972e+02 9.71922928e+01 20 -6.07833114e+02 6.91950222e+00 3.37395793e+02 21 -4.48314648e+02 -5.35717165e+02 2.44677072e+02 22 4.00196667e+02 1.74873086e+03 2.35778860e+03 23 1.00948533e+01 -1.74848368e+01 1.35126729e+01 24 -8.57681311e+02 -8.23550657e+03 3.55034052e+03 25 -4.92921951e+02 -5.48789605e+03 -4.70467126e+03 26 -2.39330158e+03 9.05361020e+03 8.60395787e+03 27 -3.60549703e+03 6.89200999e+02 4.17065895e+03 28 -6.08883925e+02 5.36211353e+03 4.67750096e+03 29 2.83225932e+03 5.37773158e+03 -7.86794430e+03 30 4.87020160e+02 1.44894438e+02 -3.89102045e+02 31 3.59796648e+03 2.75695838e+03 1.26441170e+03 32 -6.38775289e+01 9.77910734e+02 5.92861564e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pd (Configuration in file "config-T-Pd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 22853.9650998 Forces: 1 -1.76937154e+04 -3.76537913e+03 -2.48612943e+04 2 -5.35619583e+02 4.96030006e+02 -2.15512461e+03 3 2.26528757e+04 -1.49629964e+03 2.17284773e+04 4 -3.40714216e+03 7.79183791e+03 2.10883014e+03 5 4.75442780e+03 7.09589519e+03 2.95317126e+02 6 2.98229159e+03 -4.21939102e+03 -2.67929791e+03 7 -1.03826386e+03 -3.64205014e+03 -5.29494825e+01 8 8.87199495e+02 -1.48575967e+03 3.36882119e+03 9 -5.19803816e+00 1.79327566e+03 1.72959753e+03 10 -5.97622378e+03 -6.79553450e+03 -1.30703377e+03 11 2.21981336e+03 -9.18306425e+03 -7.56016936e+03 12 -1.73561653e+03 -1.53379573e+03 1.05054933e+02 13 -4.90933961e+03 6.45632757e+03 -1.16709322e+03 14 1.21703049e+04 -9.41860733e+02 -1.02805576e+04 15 1.56893401e+03 -3.44295270e+01 2.30259005e+03 16 -9.88899179e+03 4.53933908e+02 1.01132049e+04 17 1.95753964e+03 -1.02927973e+03 7.99864273e+02 18 -1.78523916e+03 -1.71399280e+03 -4.75759528e+01 19 1.22789793e+02 -3.58836271e+02 -7.46902968e+02 20 -2.45576118e+02 -1.85500635e+03 -1.76665828e+03 21 -2.35178730e+02 1.00523624e+03 1.54427037e+03 22 -1.59894773e+03 3.25171944e+03 2.22470831e+03 23 -6.48263083e+01 2.51508015e+03 2.38768977e+03 24 -1.05674313e+03 -8.20732811e+03 2.93251428e+03 25 -2.32968278e+02 -5.66541918e+03 -4.74967241e+03 26 -2.36191719e+03 8.78559518e+03 8.72920781e+03 27 -3.58260117e+03 4.86293902e+02 3.88241201e+03 28 6.13561637e+03 3.65462732e+03 9.05211322e+03 29 2.83492180e+03 5.38086395e+03 -7.86251701e+03 30 -6.29249386e+03 -8.49480378e+02 -7.11529380e+03 31 4.38406299e+03 3.09147501e+03 -7.31631227e+02 32 -2.41749324e+01 5.18715712e+02 -2.20901343e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pm (Configuration in file "config-F-Pm.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1900169.07662 Forces: 1 -1.04742519e+06 7.00742066e+04 -8.02238483e+05 2 -2.38740594e+05 1.61506800e+05 -1.73254106e+05 3 9.56119364e+05 -2.16483595e+05 7.79994751e+05 4 -1.42933306e+05 -7.86257504e+04 -1.68387835e+05 5 1.02683012e+05 -1.42971663e+06 -1.01445934e+06 6 2.34073972e+05 -5.07242854e+04 -2.02896021e+05 7 5.92003037e+04 -9.37920878e+04 1.42871823e+04 8 6.06990032e+04 1.00389230e+06 1.24942922e+06 9 -1.90950757e+05 -3.77101437e+04 -9.87334417e+04 10 3.07995180e+05 1.35557115e+05 -3.48809083e+05 11 8.40574597e+05 -3.87204159e+05 -4.34931127e+05 12 -6.06135598e+05 4.95717096e+05 2.14721461e+05 13 -8.70277735e+04 2.43276414e+05 -2.73443783e+05 14 2.45793477e+04 9.41015980e+04 -9.89497662e+04 15 1.30333451e+05 3.17472866e+04 2.12359752e+05 16 1.21442711e+04 3.26919385e+04 -2.77923584e+04 17 -1.43271967e+05 -2.28087818e+05 -6.61240724e+04 18 2.04005922e+05 -4.60693926e+04 2.13304859e+03 19 4.14205796e+05 -3.24701244e+05 6.88718508e+04 20 -4.35750293e+05 3.21319499e+05 1.22404101e+05 21 1.98712730e+04 -1.52683248e+05 5.35550278e+04 22 1.93251541e+05 -5.68594279e+05 -5.06153141e+05 23 1.08116267e+04 -3.20569875e+04 2.72950854e+04 24 -9.16849446e+04 -5.02598294e+05 6.85068290e+05 25 -6.30648335e+05 2.51882451e+05 6.23786906e+05 26 3.64895068e+04 7.94867573e+04 -6.46330826e+03 27 4.29724544e+04 1.99376749e+04 1.49716833e+05 28 -5.59763372e+04 3.24936220e+04 4.59025209e+04 29 -1.50373420e+05 4.84697292e+05 -6.40169872e+05 30 8.97390084e+05 1.41371803e+05 -8.92522887e+05 31 1.42437026e+05 4.29874396e+05 6.64298553e+05 32 -8.68919222e+05 1.19419666e+05 8.41504045e+05 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pm (Configuration in file "config-T-Pm.xyz") ----------------------------------------------------------------------------------------------------- Energy = 3135692.00037 Forces: 1 -8.59090563e+05 -1.24064618e+04 -7.44303251e+05 2 -1.65197209e+05 2.73569420e+05 8.08112456e+04 3 1.08362546e+06 1.30108011e+05 8.11653801e+05 4 4.80079499e+05 -5.18942158e+03 1.84130653e+04 5 1.15374097e+05 -1.39089176e+06 -1.02004491e+06 6 -3.10612705e+05 4.74724727e+04 -5.44337064e+05 7 -4.39763608e+05 -1.86589345e+05 -2.75007459e+05 8 5.94793699e+04 1.00484579e+06 1.24956679e+06 9 -9.41029145e+05 -1.07488398e+05 1.08374846e+06 10 3.82977441e+05 2.65463604e+04 -2.71492908e+05 11 8.42175833e+05 -3.87793864e+05 -4.34429617e+05 12 -7.11589040e+05 1.66087727e+05 2.86385656e+05 13 -8.76863864e+04 2.55711276e+05 -2.38529864e+05 14 -1.32358313e+05 7.02827594e+04 4.44583320e+04 15 2.11785196e+04 9.85152305e+04 1.92400454e+05 16 3.71626884e+04 -8.06765222e+04 -2.34451886e+04 17 4.96938751e+05 -1.68888701e+05 2.16251384e+04 18 2.07755814e+05 -4.60620880e+04 -5.09341944e+02 19 7.00275286e+05 -8.99401454e+04 -9.15184806e+04 20 -7.13525243e+04 6.34224555e+05 1.40871039e+05 21 1.74430588e+04 -9.75154836e+04 7.10647766e+04 22 -1.81138120e+05 -5.53299222e+05 -3.16189668e+05 23 -5.36509652e+05 3.38817232e+05 4.05184175e+05 24 -6.09488772e+04 -5.07993762e+05 6.21125211e+05 25 -4.58194529e+05 3.51922194e+05 5.78618494e+05 26 4.56683851e+04 4.14572264e+04 -5.86216688e+03 27 8.27616076e+05 1.35053782e+05 -1.12117497e+06 28 -1.09679478e+05 -4.76650655e+05 -1.02368945e+05 29 -1.50661402e+05 4.84715664e+05 -6.40367281e+05 30 7.36138506e+05 -4.13617233e+05 -1.24687230e+06 31 9.12833214e+04 4.07327033e+05 6.39027857e+05 32 -9.29360554e+05 5.83463296e+04 8.31498919e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = Po (Configuration in file "config-F-Po.xyz") ----------------------------------------------------------------------------------------------------- Energy = 19247.572823 Forces: 1 -8.40973150e+01 -6.59283624e+01 -1.15422943e+02 2 -1.58908838e+03 1.32254453e+03 -3.93856848e+02 3 -3.58289055e+01 -5.77099078e+02 2.12871521e+01 4 -4.32640310e+02 1.29528859e+02 -3.78076314e+02 5 -3.02755554e+03 -5.72637511e+03 -4.14016913e+02 6 4.82147161e+03 4.00798492e+03 -6.27353523e+02 7 1.65796269e+04 -8.37003216e+03 -6.69076409e+03 8 -6.40387378e+03 9.14948441e+03 -5.28572606e+03 9 -3.51921286e+03 -1.60168115e+03 -4.18870517e+03 10 7.61046070e+02 1.05771922e+03 -3.35806488e+03 11 2.28470441e+03 -2.02057343e+03 3.38776197e+03 12 -2.08422462e+03 8.51369541e+02 1.00444520e+03 13 -1.83387563e+03 -3.88422806e+03 -1.03522746e+03 14 2.28387806e+03 3.33848651e+03 -5.62166345e+02 15 1.75069052e+03 1.28862735e+03 -1.37039541e+03 16 2.12605993e+03 2.13879281e+03 1.93517283e+03 17 -4.49497681e+03 -2.53036561e+04 -1.79883645e+04 18 2.38136142e+03 3.09811260e+03 -2.95462302e+03 19 -1.95851075e+02 -2.80011637e+03 2.15678097e+03 20 7.80135835e+02 2.30657125e+04 2.04682600e+04 21 -1.05887479e+04 -2.88465257e+03 1.06051169e+04 22 2.29581295e+03 1.49592908e+03 -1.62537491e+03 23 1.09905536e+03 -3.16702543e+03 1.79014078e+03 24 -1.64157667e+03 1.22155313e+03 2.30240582e+03 25 -4.90302917e+03 -6.77356192e+03 -3.76791231e+03 26 3.21308320e+03 7.11997135e+03 -4.78354444e+02 27 1.24656670e+04 -7.17924837e+03 1.88999540e+03 28 -1.21210378e+04 8.64715813e+03 3.77683061e+03 29 -1.06156622e+03 -1.77425322e+02 4.66012954e+02 30 1.10258063e+02 2.75277273e+02 1.01992264e+02 31 4.65731120e+02 1.30716415e+03 9.99072668e+02 32 5.98600429e+02 1.01618705e+03 3.29129594e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Po (Configuration in file "config-T-Po.xyz") ----------------------------------------------------------------------------------------------------- Energy = 26871.8981162 Forces: 1 1.35622479e+03 3.48194787e+03 -3.72261094e+03 2 -1.94342668e+03 1.52717679e+03 3.47880632e+02 3 3.68139432e+02 9.96224182e+02 6.27523029e+02 4 3.70758224e+02 3.93241068e+02 -6.55006382e+02 5 -3.35249465e+03 -6.47044833e+03 1.79666789e+03 6 4.34231845e+03 4.55426311e+03 1.85204332e+03 7 1.57313661e+04 -7.58696936e+03 -7.48927394e+03 8 -6.40270342e+03 9.14199414e+03 -5.29185921e+03 9 -3.57498405e+03 -1.86441795e+03 -3.54862099e+03 10 8.67760371e+02 6.53141636e+02 -3.20443696e+03 11 2.27724447e+03 -2.02132682e+03 3.38276525e+03 12 -5.65220508e+02 -3.64847687e+03 6.14066161e+03 13 -3.07963697e+03 -3.43226901e+03 1.29612529e+03 14 4.40988323e+02 2.19731682e+03 -1.28528867e+03 15 1.48885274e+03 1.37108037e+03 -1.43818990e+03 16 2.39739268e+03 1.72512632e+03 1.91057093e+03 17 6.59474284e+03 -2.55864120e+04 -2.39047285e+04 18 2.37616679e+03 3.09057319e+03 -2.94975103e+03 19 -4.35133002e+03 3.09989073e+03 1.49897062e+03 20 5.62018431e+03 2.33646377e+04 2.30224461e+04 21 -1.06927092e+04 -2.69466782e+03 1.05715399e+04 22 -4.63919051e+03 3.78155740e+03 -4.40277664e+03 23 -7.72450322e+03 -4.96964643e+03 7.20860944e+03 24 -2.21788675e+03 2.61090069e+03 -7.06536244e+02 25 -4.50111691e+03 -6.66175786e+03 -3.70241918e+03 26 3.21577326e+03 6.75601531e+03 -4.33232716e+02 27 1.26001266e+04 -7.40411673e+03 1.21530136e+03 28 -1.17118799e+04 8.90422929e+03 3.22269362e+03 29 -1.05628326e+03 -1.71899294e+02 4.72914613e+02 30 8.54741713e+00 -1.86519441e+03 8.84792552e+00 31 1.03242221e+03 1.85612847e+03 -2.21824359e+03 32 4.72435713e+03 -5.12784218e+03 3.77413422e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pr (Configuration in file "config-F-Pr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 971983.405222 Forces: 1 8.27401222e+04 -4.43932576e+05 -4.58132724e+05 2 -9.85724542e+04 9.69546498e+04 -7.36383819e+04 3 6.74254554e+04 -1.11471125e+05 -2.23449307e+05 4 -1.30480692e+05 3.70184955e+05 4.72271456e+05 5 3.86724789e+04 -1.38293582e+05 -1.33372256e+04 6 2.42666349e+04 6.45853050e+04 -1.44687013e+05 7 5.52493908e+04 -1.34904446e+05 5.05319099e+04 8 1.64763476e+05 1.48429203e+04 -2.49858616e+05 9 -1.69938258e+04 7.19308903e+04 -7.06003542e+04 10 -3.86534386e+04 5.24171723e+04 -1.38085106e+04 11 -1.15273021e+05 3.01840787e+05 -2.87856778e+05 12 -1.80571849e+04 2.19869703e+05 -1.49781875e+05 13 -2.02255102e+05 -1.62118049e+05 -5.68585577e+04 14 2.24050193e+05 1.75884243e+05 -2.95074490e+04 15 1.04484332e+05 5.58786873e+04 4.18303642e+04 16 -5.62360001e+04 5.03031268e+04 -1.22343147e+05 17 -1.82625973e+05 4.27785858e+03 1.55564994e+05 18 -2.49199869e+05 -9.85210602e+04 3.83356185e+05 19 -2.30861969e+05 -3.91353662e+05 3.41775192e+04 20 -1.16768997e+05 7.54338448e+04 2.58718892e+04 21 1.96990891e+05 -3.05871053e+05 1.97281313e+05 22 6.49772906e+04 5.42404520e+04 4.54637722e+04 23 2.26894700e+04 -3.34114333e+04 2.02635409e+04 24 3.16598035e+05 3.09891786e+05 5.04492167e+04 25 -4.15458066e+04 -2.15366050e+05 1.39350927e+05 26 -2.81272093e+05 3.01770918e+05 -9.66689561e+04 27 8.24965766e+04 -1.84834163e+05 6.97272632e+04 28 -1.27393548e+05 1.61556737e+05 4.95218536e+04 29 2.38894415e+05 -5.25053026e+05 -2.88013567e+05 30 1.95750069e+05 5.94045378e+04 6.05212628e+04 31 2.80569190e+04 1.46952167e+04 2.28102600e+04 32 -1.91577640e+03 2.89166436e+05 4.59548736e+05 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pr (Configuration in file "config-T-Pr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1452413.43664 Forces: 1 1.05852127e+05 -4.79130032e+05 -4.05079776e+05 2 -5.72028961e+05 2.62833390e+05 9.12000322e+05 3 5.85742540e+04 2.96272568e+04 -2.34446665e+05 4 -2.11729888e+04 4.17942533e+05 4.65418351e+05 5 1.17717717e+05 -1.34483808e+05 9.59423321e+04 6 1.07245545e+04 -5.13164400e+04 3.88983458e+04 7 -1.09598042e+03 -1.15018895e+05 4.48577804e+04 8 1.64533236e+05 1.54227115e+04 -2.49695385e+05 9 8.74737003e+04 7.23470769e+04 -8.73809427e+04 10 -5.81244571e+04 -2.05898880e+04 -3.35824464e+04 11 -1.15225483e+05 3.01638008e+05 -2.87820627e+05 12 -2.32417242e+04 1.02936130e+05 -2.44039077e+05 13 -2.25263288e+05 -2.00872137e+05 5.31827711e+04 14 2.28279428e+05 1.90539531e+05 9.33392949e+03 15 9.91117385e+03 5.57385276e+04 8.29709497e+04 16 -6.75364570e+04 -7.64458489e+04 -1.25922975e+05 17 -1.45799190e+05 9.61932987e+04 2.18693962e+05 18 -2.49169232e+05 -9.84409455e+04 3.83178388e+05 19 -3.49500541e+05 -4.68996280e+05 -1.85271232e+05 20 -1.05527438e+05 1.05606072e+05 -5.38637200e+04 21 1.85172069e+05 -2.53890317e+05 2.25451107e+05 22 3.93330540e+04 5.56453186e+04 6.02168906e+04 23 4.17634349e+04 2.62818747e+04 3.25064888e+04 24 8.08954624e+05 2.83634297e+05 -8.58326135e+05 25 -6.36673854e+03 -2.32781959e+05 1.36778282e+05 26 -2.67806921e+05 2.22945810e+05 -4.48591218e+04 27 7.87973366e+04 -1.84012304e+05 6.07658086e+04 28 -1.23234630e+05 1.49555434e+05 4.45698383e+04 29 2.38409257e+05 -5.25269957e+05 -2.88380785e+05 30 1.26729553e+05 1.34553122e+04 4.29806386e+04 31 5.70225516e+04 1.23853676e+05 -1.52999461e+05 32 -2.81540393e+04 3.15052553e+05 3.43922161e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pt (Configuration in file "config-F-Pt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 29094.2128317 Forces: 1 -6.14376507e+02 -5.14370737e+02 -8.24400466e+01 2 2.26938997e+02 1.08763723e+03 -1.03311882e+03 3 7.64647444e+02 -1.20710327e+03 9.00990132e+01 4 -3.05844120e+03 -1.62613362e+03 -1.57981873e+04 5 -9.42473971e+03 -5.66884311e+03 -5.70999461e+03 6 7.04819155e+03 6.14397651e+03 -7.14557347e+03 7 3.81627742e+03 -5.19046211e+03 8.34210698e+03 8 4.46470312e+02 -1.78661710e+03 3.24624271e+02 9 -9.59170545e+03 -8.77660519e+03 1.01787900e+03 10 8.92971878e+03 9.20995494e+03 -1.65368004e+03 11 -1.80148488e+03 2.13286449e+03 -2.58047724e+02 12 -2.81186744e+01 4.74928792e+01 3.18326212e+01 13 -1.50231182e+02 -3.21583037e+02 -4.99898368e+02 14 3.93378123e+02 5.81991742e+02 -5.14279911e+01 15 1.83246542e+03 4.49421801e+03 3.05908716e+03 16 6.89818601e+03 3.10823157e+02 -1.28720612e+04 17 -5.45364583e+02 -6.27774859e+03 5.02343858e+03 18 3.00589289e+02 -3.20768295e+03 -4.05355344e+02 19 -5.85735810e+03 -1.94912196e+03 3.98650630e+03 20 -1.13606114e+03 -1.67660793e+03 1.16779495e+03 21 -4.08984577e+03 -2.14620703e+04 -2.85756690e+04 22 1.10036028e+04 -2.43786497e+04 -3.42799625e+04 23 1.78799736e+04 -6.25567853e+03 8.87724674e+03 24 -9.82302714e+03 2.35436562e+04 2.00420395e+04 25 -1.82499055e+03 9.48901109e+03 1.03037072e+04 26 -1.10771909e+04 3.52458498e+03 8.39033012e+03 27 9.08812111e+02 7.60916532e+02 8.13269445e+02 28 -6.42344789e+02 2.84706619e+02 1.14391553e+02 29 -1.04870856e+03 -4.75545329e+02 -3.93866785e+03 30 8.73900218e+02 2.46027468e+02 -2.79473715e+02 31 -3.78629642e+03 2.74701631e+04 3.43099534e+04 32 3.17713352e+03 1.44679862e+03 6.68925112e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pt (Configuration in file "config-T-Pt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 40581.3822382 Forces: 1 1.83838346e+02 -1.41447650e+02 -3.19957313e+02 2 6.60987281e+02 9.09023088e+02 -3.81673043e+02 3 -5.62101210e+03 7.52308981e+03 -3.09574688e+03 4 -1.29802050e+03 -2.48925277e+03 -1.53838281e+04 5 -9.50181125e+03 -5.68668626e+03 -5.33545174e+03 6 6.47001640e+03 6.33813779e+03 -7.15856766e+03 7 3.00026126e+03 -4.52407329e+03 8.38563964e+03 8 4.53704232e+02 -1.79191196e+03 3.15194081e+02 9 -1.62514252e+04 -6.99259610e+03 1.00795475e+04 10 9.14056679e+03 1.23588680e+04 1.71959337e+03 11 -1.80871875e+03 2.13993691e+03 -2.65036315e+02 12 4.82675764e+02 -1.83465330e+03 -3.56352343e+02 13 -1.11252599e+03 -4.35504668e+03 6.55276905e+03 14 -5.26167654e+02 -1.22331115e+02 -3.06459826e+02 15 3.81750331e+02 5.44562118e+03 2.84667015e+03 16 1.32441774e+04 -8.67459162e+03 -1.01498283e+04 17 -2.91506396e+01 -4.84147433e+03 5.85331976e+03 18 2.95261329e+02 -3.21641482e+03 -3.98011300e+02 19 -1.15173589e+04 2.61655355e+04 2.78649510e+04 20 -1.10957335e+03 -1.41521392e+03 4.82779750e+02 21 -3.10774384e+03 -1.73998198e+04 -2.81219310e+04 22 1.00317642e+04 -2.46425984e+04 -3.42634162e+04 23 1.77148251e+04 -5.15575124e+03 9.44842630e+03 24 -9.83833243e+03 2.36136345e+04 1.97349844e+04 25 -1.01372064e+03 9.76986695e+03 1.02747422e+04 26 -7.26543733e+03 -2.63128998e+04 -1.57223905e+04 27 7.21834790e+03 -4.48244731e+03 -1.11259747e+04 28 -4.30971145e+02 -1.49345559e+02 1.82286058e+02 29 -1.04854813e+03 -4.65772903e+02 -3.95100721e+03 30 1.03142100e+03 -2.04771130e+03 -1.29913452e+03 31 -2.40988244e+03 2.69111306e+04 3.21555091e+04 32 3.58080292e+03 5.56719577e+03 1.73835455e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pu (Configuration in file "config-F-Pu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 247753.601823 Forces: 1 -1.69246751e+03 -7.81486945e+02 -1.16848415e+03 2 -4.31263884e+04 7.06582153e+04 -4.41257085e+04 3 -6.69189733e+03 -5.89278465e+04 4.41871105e+04 4 -3.51409380e+04 -1.90408791e+05 -1.65474791e+05 5 3.57853947e+04 -3.76304989e+04 -1.65252586e+04 6 1.96335207e+04 -1.34273846e+03 -3.01525314e+03 7 2.47895952e+03 -4.96684472e+03 2.84931894e+03 8 -1.43184815e+04 -4.10948719e+04 -6.09573084e+04 9 -1.69032713e+04 1.71391129e+02 -1.66091816e+04 10 1.55466263e+03 3.28634155e+03 -2.68219353e+03 11 4.49256196e+04 2.11070396e+04 -1.12492198e+04 12 -2.93542916e+05 -4.23441084e+04 -1.63193821e+05 13 -1.56870707e+03 1.84381246e+04 -6.24220111e+03 14 3.43747726e+03 9.11110864e+02 -4.24016625e+03 15 3.52206061e+04 -2.19499929e+05 -2.40785372e+05 16 -2.47936904e+04 2.13732861e+04 -1.09408107e+04 17 -4.28656815e+03 -3.29123158e+03 -1.18711256e+03 18 1.40532875e+04 2.74784728e+04 -2.28991027e+04 19 3.46962695e+03 -3.81337806e+04 4.52588178e+04 20 -2.40733509e+04 -1.50911694e+04 6.29551302e+03 21 5.63543903e+03 -9.66208402e+03 -1.85279994e+03 22 2.96327848e+04 4.25300148e+04 -4.20850093e+04 23 5.89456269e+03 -6.06596692e+04 6.57526018e+04 24 -9.51909103e+04 -7.07912345e+04 1.70146522e+04 25 -1.31809688e+04 1.29754671e+05 1.99801316e+05 26 2.80693154e+05 1.01513377e+05 1.40530723e+05 27 1.95726104e+04 1.88700819e+04 4.48312434e+03 28 -4.17099104e+03 4.17273580e+03 4.44827792e+03 29 -5.30535970e+04 3.08002201e+04 6.85171281e+04 30 3.72498093e+04 2.22811204e+05 2.21212255e+05 31 9.61412128e+04 7.54216139e+04 -7.22104445e+03 32 -3.64358411e+03 5.32838507e+03 2.10399990e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pu (Configuration in file "config-T-Pu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 345645.790791 Forces: 1 2.36827513e+04 2.13433814e+03 -6.62285302e+03 2 -4.28650148e+04 6.96511613e+04 -3.94541148e+04 3 -6.92412206e+03 -5.47634399e+04 4.23905775e+04 4 -3.43878900e+04 -1.90271584e+05 -1.65503377e+05 5 3.34387612e+04 -4.85317404e+04 -1.59368387e+03 6 1.35502842e+04 -2.13906846e+03 1.78491738e+04 7 -2.53286051e+03 3.05408797e+04 3.82569078e+04 8 -1.43394714e+04 -4.10825502e+04 -6.09449873e+04 9 -1.47390376e+04 2.23120642e+02 -1.46011154e+04 10 6.62762101e+03 2.80075429e+03 1.00723622e+04 11 4.49335923e+04 2.11023435e+04 -1.12183089e+04 12 -2.67001162e+05 -5.86605182e+04 -1.82759222e+05 13 -1.55657066e+04 2.03112189e+05 2.73863361e+05 14 -5.90288584e+03 -3.40047671e+04 -2.82998646e+04 15 2.61951646e+04 -2.23272221e+05 -2.41317159e+05 16 -3.03127084e+04 3.13940401e+03 -2.03521054e+04 17 -5.11987281e+04 6.55105545e+04 2.13898066e+04 18 1.40699937e+04 2.75696378e+04 -2.28934109e+04 19 3.28579272e+03 -3.67153405e+04 4.32464436e+04 20 -1.19841759e+04 -1.00119590e+04 -5.86578722e+03 21 4.79733497e+03 4.17741703e+03 9.62811282e+03 22 2.79478060e+04 4.29746619e+04 -4.21450399e+04 23 3.18277440e+03 -6.31163808e+04 6.02258603e+04 24 -9.73770501e+04 -2.45953638e+05 -2.63709446e+05 25 -1.19918605e+04 1.29521150e+05 2.00014289e+05 26 3.27806722e+05 4.79663408e+04 1.27199001e+05 27 1.90742542e+04 1.91200812e+04 6.95770877e+02 28 -1.11514785e+04 -4.04788466e+02 -3.15434989e+03 29 -5.30585347e+04 3.07608240e+04 6.85056890e+04 30 1.79197673e+04 2.19916239e+05 2.32114192e+05 31 1.07667028e+05 8.35335771e+04 -2.98180665e+04 32 -2.84696075e+03 5.17332114e+03 -5.19865581e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ra (Configuration in file "config-F-Ra.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2313329.82017 Forces: 1 -1.54654374e+05 -1.77265178e+05 -3.41644339e+04 2 3.88120335e+04 2.76520267e+05 -8.21265200e+04 3 2.38255109e+05 -1.70808551e+05 -1.79158181e+05 4 -1.25394590e+05 2.79241214e+05 -2.80954150e+05 5 1.14401224e+05 -1.73750007e+05 -5.55853900e+04 6 8.07442313e+04 1.33390826e+05 -2.74760462e+05 7 2.32111636e+05 -3.79247121e+05 1.43262514e+05 8 -2.66451296e+05 1.12844483e+05 -1.10668963e+05 9 -2.33794257e+05 -1.25197464e+05 -2.93739713e+05 10 8.41613475e+02 1.72767181e+05 -1.23232160e+05 11 7.84921253e+05 -3.08685386e+05 -2.51150909e+05 12 -3.55368855e+05 8.08647180e+05 -3.80004791e+05 13 -1.32575954e+05 -9.23388303e+05 -7.77633465e+05 14 2.95168475e+05 1.32937616e+05 -2.11300691e+05 15 3.78429300e+05 3.33972887e+05 -5.15288402e+05 16 -7.93333490e+03 8.97402643e+05 9.20406228e+05 17 -3.23494805e+05 -2.67430957e+05 4.39430258e+05 18 -1.61750127e+05 -1.56182783e+05 -2.16443078e+05 19 -8.46025661e+04 -7.91667113e+04 7.01473833e+04 20 -1.87482051e+05 -1.02330453e+05 5.93746099e+04 21 -7.33891518e+05 -1.36116746e+05 -6.74026662e+05 22 7.34375601e+05 -1.06950733e+06 5.15042847e+05 23 8.22244844e+05 -1.83110842e+05 6.12653399e+05 24 7.11693378e+05 -6.89204920e+05 3.53415798e+05 25 -5.40471186e+05 -4.71730470e+05 7.81524527e+05 26 1.80029776e+05 1.70882987e+05 -1.37132471e+05 27 -6.67500149e+05 9.11840010e+05 2.46693236e+05 28 -1.63608697e+05 3.56496278e+04 1.89628495e+05 29 -9.81034696e+05 6.06969833e+05 -2.86562903e+04 30 6.13796409e+05 3.39420506e+05 -3.20706444e+05 31 2.47299919e+05 7.58126605e+04 1.45575857e+05 32 -3.53116344e+05 1.24823294e+05 4.69578023e+05 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ra (Configuration in file "config-T-Ra.xyz") ----------------------------------------------------------------------------------------------------- Energy = 5047759.12721 Forces: 1 -2.09717754e+06 1.35748305e+06 4.28406287e+05 2 -2.88258256e+04 9.19714061e+05 7.33938513e+05 3 3.41578879e+05 2.39602325e+05 -3.99201176e+05 4 1.03203350e+05 2.13993309e+05 -2.58457125e+05 5 3.37108602e+06 2.24687212e+06 1.04136558e+06 6 4.38392982e+04 -6.17110495e+04 -4.94045655e+04 7 3.77815267e+04 -3.13423377e+05 1.25596139e+05 8 -2.67137314e+05 1.13774676e+05 -1.09689108e+05 9 -1.44106639e+05 -4.23498285e+05 1.19479117e+05 10 -8.67932546e+05 -3.59387933e+06 8.48195233e+05 11 7.90316547e+05 -3.13804444e+05 -2.51438267e+05 12 -3.81232184e+05 5.13356852e+05 -4.28331202e+05 13 -3.57866299e+05 -8.98651883e+05 -4.29953139e+05 14 8.63165704e+05 1.13092637e+05 6.50784583e+05 15 -3.70593717e+04 3.03611104e+05 -7.28325811e+05 16 3.74028882e+04 7.31771535e+05 1.00995707e+06 17 -2.34081470e+05 -9.31831240e+04 5.30684612e+05 18 -1.61483881e+05 -1.55720675e+05 -2.16859279e+05 19 -6.07011933e+05 2.55219683e+05 -2.27476184e+06 20 9.52959007e+02 -1.55694399e+05 -1.60603457e+04 21 -7.88333746e+05 1.31067915e+05 -7.82038590e+05 22 6.31130552e+05 -1.06422296e+06 4.79117992e+05 23 1.10781007e+06 1.00428339e+06 1.13232682e+06 24 7.56644651e+05 -6.83915808e+05 2.33546441e+05 25 -2.14884730e+05 -4.01145291e+05 1.00550865e+06 26 1.65841555e+05 -2.56450352e+05 6.85295963e+04 27 -6.56283640e+05 9.18628879e+05 1.42076344e+05 28 -2.15961944e+05 -3.65930775e+04 -5.39248842e+05 29 -9.83718559e+05 6.06046129e+05 -2.90472410e+04 30 4.81353084e+05 -5.71403704e+05 -9.89277293e+05 31 3.05620398e+05 9.64310095e+04 -3.81541636e+05 32 -9.94629856e+05 -7.41650917e+05 -6.65877518e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = Rb (Configuration in file "config-F-Rb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1793148.96121 Forces: 1 -8.29179901e+04 -5.61349470e+04 -4.57091886e+03 2 -3.06165913e+04 2.92591550e+05 -3.68995722e+05 3 -3.79753911e+04 -2.41730529e+05 3.75574749e+05 4 -3.53070869e+05 -8.83966731e+04 -3.40074474e+05 5 1.34273067e+05 -8.34471680e+04 -7.62727164e+04 6 2.21973354e+05 -1.76497215e+05 -5.32259288e+04 7 2.20549872e+05 -1.01320041e+05 -1.32827391e+05 8 -9.61666436e+04 1.19529568e+05 -7.62938262e+04 9 -2.72278775e+05 -3.47976728e+05 1.07538488e+04 10 2.59321039e+05 3.62980537e+05 -5.67786090e+04 11 -1.07007115e+06 -1.10482904e+06 -5.08870173e+05 12 -3.39016323e+05 1.25641100e+06 -9.71060804e+05 13 -2.33232378e+05 1.47683465e+05 -2.13982337e+04 14 4.38472586e+04 6.94555095e+04 -3.09528417e+04 15 4.92053078e+04 -2.39618781e+03 1.81798851e+04 16 9.47416788e+05 1.14226378e+06 -3.80374966e+05 17 -6.04191374e+04 -5.95413531e+04 -7.59861245e+04 18 3.00831518e+05 -5.58241357e+04 2.74495032e+05 19 2.93156204e+05 -3.02427176e+05 5.63931723e+04 20 -3.23087301e+05 2.75989567e+05 5.93820916e+04 21 -5.97608350e+05 -7.70407066e+05 -2.07407359e+05 22 7.03711134e+05 1.47860730e+06 -7.90467681e+05 23 2.92545215e+05 -9.05690010e+05 8.58342659e+05 24 -4.08686074e+05 1.70210274e+05 4.04111954e+05 25 -8.97689522e+04 -1.16615246e+06 8.99995704e+05 26 -1.40693473e+04 4.41298852e+05 2.08030663e+05 27 1.99345053e+04 -2.33628108e+05 1.62072297e+05 28 -7.51921113e+04 6.93022923e+04 3.83401575e+04 29 3.88512420e+05 -3.18613548e+05 5.12927772e+05 30 -4.80211116e+04 8.07917393e+05 -6.64443881e+05 31 9.56437858e+04 -7.83875769e+05 6.87745755e+05 32 1.61277033e+05 1.64647073e+05 1.93655911e+05 MONOATOMIC STRUCTURE (pbc=True)-- Species = Rb (Configuration in file "config-T-Rb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2126581.49409 Forces: 1 -9.62568341e+04 -4.16078941e+04 8.97203765e+04 2 1.32897028e+04 4.60871143e+05 -2.20086097e+04 3 -3.85962367e+04 -2.26159814e+05 3.76379241e+05 4 -3.25537626e+05 -9.28146496e+04 -3.39044596e+05 5 1.33100392e+05 -7.14475889e+04 -6.10176376e+04 6 2.16393019e+05 -1.56474093e+05 -2.27265912e+04 7 1.80931217e+05 -8.30946939e+04 -1.59476463e+05 8 -9.64003740e+04 1.19617592e+05 -7.62815292e+04 9 -2.52542618e+05 -3.86419103e+05 5.86731016e+04 10 3.47222927e+05 3.28435634e+05 4.38628691e+04 11 -1.06996145e+06 -1.10503522e+06 -5.08827093e+05 12 -2.90555389e+05 1.18130169e+06 -1.06655532e+06 13 -2.33265749e+05 1.49309504e+05 -1.21458938e+04 14 2.14010718e+04 7.20126084e+04 1.37629752e+04 15 -6.87500193e+04 -3.09119993e+04 -2.87087658e+04 16 9.48818812e+05 1.12786539e+06 -3.77823547e+05 17 -3.91742260e+04 1.00800533e+05 1.61358976e+04 18 3.00954636e+05 -5.55534059e+04 2.74381429e+05 19 2.88271614e+05 -4.43271368e+05 -2.37376563e+05 20 -2.75676681e+05 3.68832041e+05 -3.78056859e+04 21 -6.39894851e+05 -6.99122511e+05 -2.15441298e+05 22 6.86187489e+05 1.48161282e+06 -7.97970290e+05 23 1.88324008e+05 -9.27484829e+05 8.47563393e+05 24 -4.05866346e+05 1.72439822e+05 3.73050405e+05 25 -1.12196475e+04 -1.16519508e+06 9.34935473e+05 26 3.86950026e+04 3.76928269e+05 1.96846207e+05 27 2.52062342e+04 -2.38745675e+05 1.42544747e+05 28 5.03635258e+04 1.76349921e+05 -2.76057651e+04 29 3.88403595e+05 -3.18817475e+05 5.12825064e+05 30 -6.47758383e+04 7.02659594e+05 -6.57047109e+05 31 -1.00242460e+05 -9.14747418e+05 5.92188102e+05 32 1.81153104e+05 1.37866256e+05 1.74993476e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = Re (Configuration in file "config-F-Re.xyz") ----------------------------------------------------------------------------------------------------- Energy = 191903.06097 Forces: 1 -1.28770524e+04 -1.13391713e+03 -8.54863063e+03 2 -5.50025963e+03 1.96975003e+04 -1.11059655e+04 3 -2.00239516e+03 -1.75947712e+04 2.56103463e+04 4 -2.12969358e+05 -2.19976513e+05 -3.37229658e+03 5 2.35784597e+04 -9.21395435e+03 -1.16609547e+04 6 2.01819429e+03 2.60607784e+03 -3.27504830e+03 7 3.63889998e+02 -4.85162132e+04 -4.27788949e+04 8 -5.83983463e+03 4.26729897e+03 -4.35068816e+03 9 -6.61031160e+03 4.99441281e+03 -4.80773778e+03 10 1.45274289e+03 1.15713193e+03 -2.48807186e+03 11 2.12334198e+05 2.12140093e+05 -2.08875974e+04 12 -4.59854503e+03 1.61971068e+03 1.07942198e+03 13 -1.12786496e+04 -1.59625705e+04 -2.05420061e+04 14 7.29430935e+03 6.62888785e+03 -3.12158866e+03 15 1.93583821e+05 -1.55814243e+05 -3.58504326e+04 16 -1.93889851e+05 1.89788437e+05 -3.40843532e+04 17 -4.51610998e+04 -4.59457012e+04 -8.95306355e+03 18 3.53919983e+04 7.79147824e+04 -6.70123325e+04 19 2.65965081e+03 -6.11009437e+04 7.98008954e+04 20 -3.44418460e+04 -8.19898647e+04 1.35197590e+05 21 -4.80957605e+04 -5.32182105e+04 -6.13308531e+04 22 2.27999144e+04 5.54106308e+04 3.33932323e+04 23 5.17171623e+04 -7.68988070e+03 4.63876211e+04 24 4.07123196e+03 5.33555879e+04 3.43955997e+04 25 1.59604280e+04 1.03644992e+05 -1.10868553e+05 26 -2.40844689e+03 3.69541715e+03 -1.13624133e+03 27 2.18449403e+04 -1.63541215e+04 6.12487267e+03 28 -2.22186864e+04 1.67891225e+04 -1.75603416e+03 29 -1.78042738e+04 -5.42812745e+04 4.80526148e+04 30 2.72536239e+04 3.03064505e+04 4.06059834e+04 31 1.98042330e+03 -4.64559899e+00 1.12134921e+03 32 1.39138224e+03 4.78029185e+03 6.16181700e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Re (Configuration in file "config-T-Re.xyz") ----------------------------------------------------------------------------------------------------- Energy = 232145.192026 Forces: 1 -1.04353633e+04 1.36412786e+04 -6.17290767e+03 2 -5.57096988e+03 2.42906140e+04 -3.01251658e+03 3 1.45540435e+03 3.75584892e+04 6.36826863e+04 4 -2.09980730e+05 -2.19651373e+05 -4.05635213e+03 5 2.56588973e+04 -9.06217040e+03 -8.11899697e+03 6 -6.85372304e+03 -4.41439356e+03 2.36892408e+03 7 -4.73345445e+02 -4.51618287e+04 -4.43194722e+04 8 -5.82696174e+03 4.24816750e+03 -4.36237090e+03 9 5.14954836e+03 2.89404950e+04 3.92332060e+04 10 5.81229186e+03 -4.84219944e+04 -2.74080950e+04 11 2.12347918e+05 2.12140228e+05 -2.08984369e+04 12 1.28855971e+04 7.74999313e+03 -2.63912347e+03 13 -1.19433427e+04 -1.58780202e+04 -1.85042861e+04 14 -6.29488675e+03 5.21578497e+02 2.28921032e+03 15 1.79629181e+05 -1.65046269e+05 -3.43488088e+04 16 -1.94348160e+05 1.88636207e+05 -3.40611657e+04 17 -4.18608886e+04 -4.35431091e+04 -9.02134498e+03 18 3.53833148e+04 7.79149523e+04 -6.70067144e+04 19 1.35428052e+03 -6.49195748e+04 6.96736537e+04 20 -1.25322705e+04 -1.22874784e+05 9.22972724e+04 21 -4.83880184e+04 -5.07691700e+04 -6.19619309e+04 22 1.80002086e+04 5.48115734e+04 3.35451712e+04 23 4.96652400e+04 -6.52118220e+03 4.66010800e+04 24 4.54950280e+03 5.40588416e+04 3.26598483e+04 25 1.82690693e+04 1.04268760e+05 -1.11037234e+05 26 -1.67908242e+03 2.28449830e+03 -1.17414084e+03 27 2.56156611e+04 -2.31918652e+04 -9.88828683e+03 28 -1.67178302e+04 1.32934228e+04 -1.04155283e+04 29 -1.77861589e+04 -5.42648285e+04 4.80640943e+04 30 2.19532954e+04 2.60494256e+04 4.42190755e+04 31 -2.76320202e+04 2.05869272e+04 -1.71952153e+03 32 5.94341432e+02 2.72511036e+03 5.49301198e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Rf (Configuration in file "config-F-Rf.xyz") ----------------------------------------------------------------------------------------------------- Energy = 124362.643159 Forces: 1 6.32984923e+03 -5.54845551e+04 -5.40140932e+04 2 6.98067721e+03 1.20235225e+03 -7.87864959e+03 3 7.88284997e+03 -9.93333933e+03 -8.37847051e+03 4 -2.36489906e+04 4.87469649e+04 4.90516039e+04 5 -1.22880415e+03 -1.12993346e+03 -1.11072494e+03 6 4.28861225e+03 7.37275006e+03 -1.56783620e+04 7 1.86839599e+03 -1.57101104e+04 1.08004286e+04 8 -9.13026741e+04 -1.44719545e+04 -6.49905353e+04 9 -3.75830280e+04 -3.03867954e+04 -8.21703155e+03 10 2.54577161e+04 3.22730688e+04 -1.43097399e+04 11 1.25083928e+04 -5.53211185e+03 8.95781402e+03 12 -8.10792461e+03 4.12002857e+04 -2.92457207e+04 13 -2.13835523e+04 -3.38038118e+03 -3.03726841e+04 14 8.10228794e+03 5.52925325e+03 -7.19501621e+03 15 3.74817443e+04 1.87958636e+04 1.67546897e+04 16 -8.22115956e+03 6.39843202e+03 4.77362441e+03 17 -1.39265024e+04 -5.45445482e+03 -5.46932621e+03 18 -1.55406764e+04 4.84752564e+04 -2.19561313e+04 19 -1.99650409e+04 -3.12388699e+04 5.33274000e+04 20 -1.62855436e+04 2.47593447e+03 1.51209377e+04 21 6.01102564e+04 -1.59790534e+04 -2.54564025e+04 22 8.29696910e+04 -8.34452553e+03 7.38982107e+04 23 1.92682665e+03 -9.52745104e+02 1.77421876e+03 24 -3.40407893e+03 -1.42172609e+04 8.60438716e+03 25 -1.56304454e+04 -3.62521015e+04 3.02991413e+04 26 1.22792535e+04 8.40352215e+03 1.00529471e+04 27 7.30699651e+04 -7.10438902e+04 2.61438597e+04 28 -8.15388450e+04 7.84740840e+04 -1.86428950e+04 29 -2.09265301e+04 -1.20550061e+04 -9.23313398e+03 30 1.90149186e+04 2.17140729e+04 -2.86909821e+03 31 1.80184166e+04 1.90527290e+03 8.58341995e+03 32 4.03942341e+02 8.59997539e+03 6.87533233e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Rf (Configuration in file "config-T-Rf.xyz") ----------------------------------------------------------------------------------------------------- Energy = 179504.390404 Forces: 1 1.07530210e+04 -5.63597421e+04 -5.35951675e+04 2 2.46450109e+04 -4.46694903e+03 2.73856294e+04 3 7.85544644e+03 -9.10617671e+03 -8.40871094e+03 4 2.78277827e+04 6.97452421e+04 6.83527115e+04 5 -4.75070443e+04 5.49478730e+04 -5.05239913e+03 6 -2.32691351e+04 9.48262176e+03 -3.72465757e+04 7 -2.73134729e+04 -3.68948602e+04 1.45880731e+04 8 -9.13191349e+04 -1.44742554e+04 -6.49964327e+04 9 -3.60114015e+04 -2.95321009e+04 -4.91608475e+03 10 3.65627787e+04 7.18818046e+04 6.88277369e+04 11 1.25035328e+04 -5.53821618e+03 9.07106805e+03 12 -6.62999728e+03 3.99974348e+04 -2.99733556e+04 13 -2.05584074e+04 -1.25204893e+03 -8.65189061e+03 14 5.90792543e+04 -4.23467016e+04 5.27322318e+03 15 3.22184736e+04 1.85773171e+04 1.71081538e+04 16 -8.56226093e+03 3.62384572e+03 7.08882184e+03 17 -9.55531313e+03 -2.69526390e+03 -7.89456533e+03 18 -1.55521013e+04 4.84535174e+04 -2.20314620e+04 19 -1.95757309e+04 -2.98246041e+04 5.18947034e+04 20 -3.80159980e+04 1.01313566e+03 -1.16171670e+04 21 5.98706683e+04 -1.53648475e+04 -2.54448491e+04 22 8.00753335e+04 -9.36563546e+03 7.49306740e+04 23 -9.93003761e+02 1.07920880e+03 3.18923750e+03 24 -9.33467566e+02 -1.95658363e+04 -8.68433572e+03 25 -1.06880498e+04 -3.59922015e+04 3.09669418e+04 26 1.26275979e+04 7.23115914e+03 9.86213351e+03 27 8.65363870e+04 -1.03851738e+05 -2.21799623e+04 28 -1.03770448e+05 7.45236448e+04 -6.05303460e+04 29 -2.09644726e+04 -1.20419380e+04 -9.23087057e+03 30 1.61187353e+04 2.03808410e+04 -3.04114651e+03 31 2.01816656e+04 1.91430657e+03 2.80921427e+03 32 -5.63624883e+03 5.82116315e+03 -7.85300101e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Rg (Configuration in file "config-F-Rg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 3926.07930286 Forces: 1 -2.59781137e+02 -2.15866516e+01 -2.78775719e+02 2 -1.28515903e+03 -1.02569370e+02 -5.15725977e+02 3 3.41580212e+02 -4.71036627e+02 1.71064406e+02 4 -9.57148735e+01 1.18669535e+03 -7.86090285e+02 5 -7.57820497e+02 -8.95715309e+02 -6.42016207e+02 6 8.58773901e+02 4.76127217e+02 -2.30138924e+02 7 3.09211215e+01 -1.19300907e+02 2.23149665e+02 8 7.79267809e+02 2.63647327e+02 1.19153291e+03 9 -2.08005548e+01 -1.55597238e+01 -1.64228873e+00 10 -9.37195476e+01 1.15998309e+02 -1.36399686e+02 11 2.65967306e+02 -5.58840945e+02 -4.38250978e+01 12 -4.86994550e+02 5.86825668e+02 -1.39132814e+02 13 5.46723172e+02 4.53034388e+02 -2.72522423e+02 14 5.63295945e+02 6.54667055e+01 -6.04943709e+02 15 8.51400355e+01 -5.33581429e+01 7.55028586e+01 16 -6.66533648e+02 2.49201490e+02 2.76737972e+02 17 -2.11443476e+02 -1.32387476e+03 3.83967808e+02 18 -2.60892231e+03 5.89684065e+03 -3.80165554e+02 19 -8.64337678e+02 -4.21221520e+02 1.45001211e+03 20 -1.26856860e+02 4.36808063e+02 4.95125943e+02 21 3.49199793e+03 -5.92169064e+03 -1.40570896e+03 22 8.77928043e+02 -3.26475601e+03 -3.27090857e+03 23 2.46506990e+01 -6.20898967e+01 2.44544275e+01 24 -1.57118179e+03 -1.81029538e+03 1.10233199e+03 25 -1.32408121e+02 -3.84414577e+02 -8.93310344e+01 26 -8.54945212e+02 3.79071270e+02 -4.65293713e+02 27 -1.86764590e+02 3.18898223e+02 2.72895499e+02 28 7.77569776e+00 2.32554427e+02 2.71745833e+02 29 -2.52259033e+03 -1.92836476e+03 -1.98165717e+03 30 2.19456964e+03 1.51799689e+03 -6.24705129e+02 31 2.35809456e+03 4.27052460e+03 3.85078323e+03 32 3.19288128e+02 9.04984644e+02 2.07967861e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Rg (Configuration in file "config-T-Rg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 4318.00650614 Forces: 1 1.18597420e+02 -3.78327309e+02 2.68111236e+01 2 -1.28863230e+03 -1.09993039e+02 -5.12785071e+02 3 3.81075656e+02 -3.02412110e+02 1.66158378e+02 4 -4.34838732e+00 1.25707431e+03 -7.72161403e+02 5 -7.59759867e+02 -9.86432827e+02 -4.95315179e+02 6 5.46310027e+02 6.81908524e+02 -2.77046154e+00 7 -1.45769953e+02 -1.67537634e+02 1.21641111e+02 8 7.81101483e+02 2.57992746e+02 1.18668590e+03 9 4.01293373e+01 -1.92369152e+02 2.61213700e+02 10 -9.00904233e+01 3.33198485e+01 -1.86178754e+02 11 2.63519124e+02 -5.53772231e+02 -4.56187578e+01 12 -5.36045170e+02 4.26880593e+02 -1.31555548e+02 13 5.59752246e+02 5.92967274e+02 -2.04548930e+01 14 5.21575853e+02 7.01752287e+01 -6.14469835e+02 15 3.87868961e+01 -7.58245953e+01 1.09524166e+02 16 -6.58084759e+02 2.30678057e+02 2.63092402e+02 17 -2.90815659e+01 -1.25486928e+03 4.27153123e+02 18 -2.60937113e+03 5.89154418e+03 -3.75552795e+02 19 -9.19560018e+02 -9.59365126e+01 1.66539468e+03 20 4.59116927e+01 7.86163019e+02 2.13810969e+02 21 4.91926565e+03 -3.67091726e+03 -1.70555940e+03 22 8.03430199e+02 -3.27754637e+03 -3.28685311e+03 23 -2.26601026e+02 -3.03537490e+02 -4.11630276e+01 24 -1.54566431e+03 -1.79006190e+03 7.71428977e+02 25 -3.01877523e+01 -3.81151015e+02 -1.07453905e+02 26 -2.23858672e+03 -2.15694897e+03 -4.10332375e+02 27 -2.59293807e+02 3.20117766e+02 1.63775198e+02 28 4.28697500e+01 3.96448201e+02 -4.25105407e+01 29 -2.51785139e+03 -1.92519072e+03 -1.97772196e+03 30 2.14346108e+03 1.54409337e+03 -6.24389255e+02 31 2.33036152e+03 4.26797773e+03 3.87331378e+03 32 3.22780624e+02 8.65487577e+02 2.10284277e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Rh (Configuration in file "config-F-Rh.xyz") ----------------------------------------------------------------------------------------------------- Energy = 53438.2814379 Forces: 1 -1.80825974e+04 3.09514344e+03 -1.55888784e+04 2 1.34296765e+04 -1.12253200e+04 -7.11061612e+03 3 1.74884912e+04 -4.53745673e+03 1.48382198e+04 4 -2.76709225e+04 -2.98651633e+04 -3.79358546e+03 5 -4.39990480e+03 -1.65020649e+03 -5.03811760e+03 6 4.79800349e+04 -1.22787135e+04 -5.10762994e+04 7 6.61157918e+03 -1.88421332e+03 4.90716689e+03 8 -7.78742042e+04 -4.73114646e+04 5.36185284e+04 9 -1.29672930e+04 1.06292277e+04 -3.75778670e+02 10 1.67887098e+03 8.79816075e+02 -4.33194816e+03 11 2.65809148e+04 2.50418978e+04 2.43062664e+03 12 -6.59254193e+03 6.80487229e+03 1.95007146e+03 13 -8.74458993e+03 1.80430803e+04 -1.97235578e+04 14 2.13879933e+02 1.66333096e+02 -1.57220277e+02 15 4.00896355e+04 4.32031444e+04 1.31216786e+04 16 1.40130632e+03 2.62823604e+03 2.17896197e+02 17 -7.74715958e+03 -9.46588148e+03 -1.38924002e+03 18 7.10764827e+03 8.15036086e+03 3.51445715e+03 19 1.95604494e+03 -1.48231367e+03 4.26578383e+03 20 -1.22035929e+03 5.77706606e+01 1.12746603e+03 21 -8.87066803e+02 -1.31674570e+03 -3.41636789e+02 22 1.23460897e+04 4.22974062e+03 -1.52966041e+04 23 3.93790700e+04 -3.75154451e+04 1.12729546e+04 24 -5.06598954e+04 3.34174284e+04 4.90797070e+03 25 -3.76509229e+03 -3.31251190e+03 -6.36682470e+02 26 -1.12880758e+04 1.46374297e+04 4.20506869e+03 27 -2.63124745e+03 -2.81047942e+03 3.01081647e+02 28 -9.76893120e+01 1.63095285e+03 2.21649046e+03 29 1.45199024e+04 -1.24945352e+04 2.48225668e+02 30 2.75910258e+02 2.49582648e+02 1.35411969e+01 31 1.07449961e+03 6.59790534e+02 6.54321134e+02 32 2.49508521e+03 3.62564305e+03 1.04861615e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Rh (Configuration in file "config-T-Rh.xyz") ----------------------------------------------------------------------------------------------------- Energy = 63128.6680792 Forces: 1 -1.78382494e+04 3.63187300e+03 -1.55854702e+04 2 4.70852947e+03 -2.58909461e+04 2.57716563e+04 3 1.76505498e+04 -1.78059056e+03 1.54172635e+04 4 -2.76156712e+04 -2.98772826e+04 -3.78768086e+03 5 -4.41521955e+03 3.18229895e+03 -7.71173649e+03 6 4.75963019e+04 -1.30656579e+04 -4.94042712e+04 7 6.47055645e+03 -1.47481387e+03 5.10647432e+03 8 -7.78633238e+04 -4.73142800e+04 5.36076596e+04 9 -1.09528493e+04 1.07978339e+04 1.35882327e+03 10 1.12653542e+03 1.25853607e+02 -3.87810861e+03 11 2.65734246e+04 2.50486626e+04 2.42421977e+03 12 -7.24720214e+03 4.97064757e+03 2.22876313e+03 13 -8.66602955e+03 1.70694521e+04 -1.75659068e+04 14 1.45622082e+02 -6.70695447e+02 4.34875219e+02 15 3.98714445e+04 4.31646616e+04 1.31157460e+04 16 1.05141617e+03 -2.70985385e+03 3.32043290e+03 17 -7.69843952e+03 -8.16594735e+03 -2.15965229e+03 18 7.09924890e+03 8.14162930e+03 3.51867418e+03 19 2.16822106e+03 -9.92845188e+02 4.30150674e+03 20 -5.77818015e+03 -3.28942525e+03 -6.52420828e+03 21 -1.41401303e+03 -1.80927246e+02 -1.38160273e+02 22 1.20824732e+04 4.22838042e+03 -1.54864502e+04 23 3.91347275e+04 -3.69061382e+04 1.04514024e+04 24 -5.07554815e+04 3.34197614e+04 4.55002355e+03 25 -2.85428137e+03 -3.92155717e+03 -6.69639688e+02 26 -1.10625011e+04 1.38329058e+04 4.10768501e+03 27 1.22975736e+04 1.42276294e+04 -2.58225328e+04 28 1.01331389e+02 8.68701080e+02 2.43626067e+03 29 1.45238220e+04 -1.24870023e+04 2.52743402e+02 30 -3.33377926e+02 -1.41529026e+02 -1.70410251e+02 31 -1.06432335e+03 1.83981571e+03 -2.08079416e+03 32 2.95736473e+03 4.31938557e+03 -1.41918801e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Rn (Configuration in file "config-F-Rn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 357.605181319 Forces: 1 -3.16471463e+00 -4.92882426e+00 -3.24501656e+00 2 6.28838466e+00 -1.17267747e+02 -1.55135233e+02 3 -3.02538916e+01 -4.29800361e+01 -8.83359084e+01 4 -8.50095995e+01 -1.13520416e+02 6.42808008e+01 5 -3.21081053e+01 -4.65110907e+01 -4.96044323e+00 6 2.06896786e+02 -1.29961822e+02 -8.27688098e+01 7 1.94603973e+01 -7.25011244e+01 -7.60176387e+01 8 5.50871798e+01 -8.43125577e+01 -2.81603294e+00 9 -5.40888581e+01 2.93752691e+01 -1.75693492e+02 10 -1.09192326e+01 8.21529844e+00 -1.75551010e+01 11 4.14766709e+01 1.84870247e+02 1.39363880e+02 12 -7.96392109e+00 8.87504850e+01 6.73432768e+01 13 -1.76292423e+02 1.34343767e+02 7.98042775e+00 14 1.19032221e+02 8.16603693e+01 -1.30121618e+02 15 6.29963078e+01 -5.49090537e+01 2.10410352e+01 16 -1.44670501e+02 1.18958280e+01 1.43251187e+02 17 -9.37091393e+01 -6.88890696e+01 -4.63428431e-01 18 1.33162607e+02 8.81229754e+00 -1.42515721e+01 19 -5.19715222e-01 -6.15852519e+00 6.28046883e+00 20 -6.16796278e+01 -3.37438913e+01 1.10196743e+02 21 4.65474084e+01 -1.27015614e+01 5.07267336e+01 22 4.29816007e+01 2.33355582e+01 7.36406938e+01 23 1.83639621e+01 -1.87731313e+01 1.39586580e+01 24 -3.03913074e+01 -5.63712216e+00 1.67889556e+01 25 -4.65983991e+01 9.11609182e+01 -2.97730023e+01 26 5.18529639e+01 4.71350251e+01 -7.96034269e+01 27 2.90683732e+01 -4.10339117e+01 5.52142141e+01 28 -6.34420383e+01 2.43504768e+01 4.43774375e+01 29 -2.74403359e+01 8.41527081e+01 1.34050197e+01 30 8.76305325e+00 1.62342776e+01 1.95994079e+01 31 2.99454821e+01 4.80774146e+00 1.10877204e+01 32 -3.67158936e+00 1.47296180e+01 2.20406321e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Rn (Configuration in file "config-T-Rn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 833.499211112 Forces: 1 -6.08818271e+00 2.22167797e+01 8.39467305e+00 2 4.42978356e+00 -1.15677126e+02 -1.47642246e+02 3 -2.02080000e+01 3.49730103e+00 -1.11339738e+02 4 -4.64820554e+01 -1.51487970e+02 6.76375001e+01 5 -1.73292146e+02 -1.17443439e-01 2.32458587e+02 6 2.30112207e+02 -2.32451342e+02 6.11061788e+01 7 -1.19187157e+02 -3.22742677e+01 -1.67915590e+02 8 5.51463631e+01 -8.43977202e+01 -2.87996000e+00 9 3.20707619e+02 5.24118230e+00 -4.59094502e+02 10 -1.76479614e+00 -1.12393533e+01 2.21945987e+01 11 4.15916940e+01 1.84877815e+02 1.39314223e+02 12 8.52662281e+01 1.03318763e+02 4.24784233e+01 13 -1.80811699e+02 1.38736512e+02 2.58842654e+01 14 1.08565033e+02 4.78584126e+01 -1.15058499e+02 15 -3.88152535e+02 -3.52457126e+01 2.97469083e+02 16 -1.44856188e+02 7.30667425e+00 1.42081845e+02 17 6.27442793e+01 -4.60827492e+01 9.06779775e+01 18 1.33110801e+02 8.79234932e+00 -1.42026018e+01 19 4.64436901e+01 5.78457546e+01 -2.74720402e+01 20 -5.53003900e+01 -3.62036367e+01 1.06824384e+02 21 5.75417983e+01 1.13368081e+01 4.36640748e+01 22 2.42663403e+01 3.30168782e+01 7.58627235e+01 23 8.82306763e+02 1.73756146e+03 -5.99638903e+01 24 -6.77036205e+01 1.69927717e+01 -5.90802300e+01 25 -4.39723844e+01 9.00572344e+01 -2.91919840e+01 26 3.38804530e+01 -6.91091117e+00 -5.17326425e+01 27 2.82362476e+01 -5.40595499e+01 3.53751496e+01 28 -9.69628864e+01 -1.92960831e+01 3.20198183e+01 29 -2.73425768e+01 8.41947239e+01 1.34694462e+01 30 -4.74924472e+01 -2.94885895e+01 7.29705067e+01 31 3.78804827e+01 1.18347617e+02 -1.07558636e+02 32 -7.32612719e+02 -1.81626658e+03 -1.56750900e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ru (Configuration in file "config-F-Ru.xyz") ----------------------------------------------------------------------------------------------------- Energy = 28969.0982709 Forces: 1 -2.96795191e+02 -5.90028500e+02 -7.26231732e+02 2 3.77823805e+03 -4.45429188e+03 -2.26398452e+03 3 -1.92048617e+03 -3.26587461e+03 -9.20398102e+02 4 -2.99371043e+03 7.10122898e+02 1.09650745e+03 5 -4.97472926e+02 -8.22867704e+02 -3.98818395e+03 6 6.93896247e+02 -5.36334807e+02 -1.39224940e+03 7 9.12007654e+03 -6.21919851e+03 1.29467047e+03 8 -4.60862559e+03 1.33806923e+04 -5.75876952e+03 9 -7.21315240e+03 -2.73579713e+03 -6.61391329e+03 10 1.40687150e+04 5.97786836e+03 -1.52585223e+04 11 1.82162103e+04 -9.17835166e+03 -5.87737341e+03 12 -1.94437587e+04 1.02541655e+04 1.66575324e+04 13 1.02622684e+03 6.69334280e+02 -3.97580085e+02 14 6.21140012e+02 4.80020717e+02 -5.26375477e+02 15 2.49277950e+03 2.37009233e+03 -5.19549365e+03 16 -3.43152779e+03 4.71523605e+03 -6.52144291e+03 17 -4.93153149e+03 -3.32707979e+03 -3.94710600e+03 18 2.04554248e+03 5.42308583e+03 -4.72840173e+03 19 3.79107619e+03 -4.71511350e+03 6.86461471e+03 20 -3.68806328e+03 2.25937938e+03 3.57819345e+03 21 3.28266090e+02 -8.48249123e+03 6.15715386e+03 22 2.69537613e+03 -1.03325366e+04 -3.20815629e+03 23 1.40054883e+03 -1.31241265e+03 3.15103107e+02 24 -3.78791938e+02 2.55809223e+03 2.22028400e+03 25 -1.17982220e+04 -5.81264970e+02 1.02405003e+04 26 -7.27502311e+02 2.60236499e+03 -5.50990798e+02 27 -6.47008847e+03 -8.81922699e+03 2.17877475e+03 28 -2.33826416e+02 1.32723318e+02 1.85069048e+02 29 -1.48428323e+04 -7.08045065e+03 -3.25096328e+03 30 1.05952239e+04 8.51938324e+03 1.87326809e+03 31 7.13163608e+03 3.62262842e+03 1.62333004e+04 32 5.47143519e+03 8.77813130e+03 2.23116434e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ru (Configuration in file "config-T-Ru.xyz") ----------------------------------------------------------------------------------------------------- Energy = 35607.1099916 Forces: 1 -8.62598313e+01 1.68489445e+03 2.26902723e+03 2 4.17928826e+03 -4.30183430e+03 -1.42252446e+03 3 -1.42627054e+03 -1.33099135e+03 1.54245383e+02 4 -2.37716708e+03 6.67707090e+02 1.28148713e+03 5 -5.39489736e+03 1.93086463e+03 1.08670405e+03 6 -4.26241182e+03 -4.95122404e+03 -5.22375232e+02 7 8.86745086e+03 -5.99140582e+03 1.38408260e+03 8 -4.60228044e+03 1.33727614e+04 -5.76413998e+03 9 -2.47499705e+03 1.13078862e+03 -6.08247755e+03 10 1.49692169e+04 3.50515513e+03 -1.50532241e+04 11 1.82093529e+04 -9.17210678e+03 -5.88109670e+03 12 -1.93024388e+04 1.00450168e+04 1.67933727e+04 13 1.18932484e+03 6.65624491e+02 1.94461077e+02 14 1.76795466e+03 -3.07312046e+03 1.87124884e+02 15 1.36085000e+03 2.20549421e+03 -5.62994490e+03 16 -3.41854347e+03 4.16731476e+03 -6.54036754e+03 17 -6.02340090e+03 -7.66436847e+02 -4.63568288e+03 18 2.04321488e+03 5.42202441e+03 -4.72292588e+03 19 1.95259573e+03 -1.31074922e+03 6.73192164e+03 20 -2.64730299e+03 2.25458822e+03 2.65102106e+03 21 5.46228883e+02 -7.69734078e+03 5.99928330e+03 22 1.58156085e+03 -1.04396572e+04 -3.73177542e+03 23 3.18804488e+03 -6.34809231e+02 -5.03368656e+03 24 -4.79794197e+02 2.98092567e+03 1.37081146e+03 25 -9.86579970e+03 -5.59226921e+02 1.05890063e+04 26 6.27222394e+02 3.08935228e+02 -1.21104693e+03 27 -6.61540670e+03 -8.67206907e+03 1.51796904e+03 28 -5.99407177e+02 -2.59725579e+03 -1.93068733e+03 29 -1.48378867e+04 -7.07237920e+03 -3.24420002e+03 30 9.70699472e+03 8.61593515e+03 1.72720889e+03 31 6.61551002e+03 4.00299514e+03 1.55998062e+04 32 7.60945399e+03 5.60958166e+03 1.86862249e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = S (Configuration in file "config-F-S.xyz") ----------------------------------------------------------------------------------------------------- Energy = 137.448320801 Forces: 1 -8.24121580e+01 -4.52684427e+02 -3.89774931e+02 2 2.60997884e+01 2.62639028e+01 7.62254891e+00 3 7.88290459e+00 1.54636749e+01 7.77604121e+00 4 7.14234178e+01 4.34469531e+02 4.25873583e+02 5 -2.72369517e+01 6.71400021e+00 -2.72130370e+01 6 -3.08832731e+00 -2.51237668e+01 -2.66127133e+01 7 2.21977925e+01 8.88949466e+00 4.47601683e+01 8 -2.72204680e+02 -2.54644878e+02 2.53922308e+00 9 1.22927958e+01 1.25575855e+01 -4.85676695e+00 10 -6.26472948e+00 -6.15946191e+00 1.32992650e+01 11 -4.26484510e+02 -7.03818374e+01 -2.01448781e+02 12 8.24021597e+00 4.26806526e+02 -4.23215584e+02 13 1.02227693e+02 -6.28247718e+01 -1.95603463e+02 14 7.42028401e+01 -4.35221920e+00 -6.21336776e+01 15 2.68341538e+02 2.30190817e+02 -6.41392910e-01 16 -2.28261674e+02 1.35253536e+02 -1.02653736e+02 17 1.05649998e+01 9.12238902e+00 -2.04947846e+00 18 1.95695809e+02 -1.81967653e+02 -4.71891243e+02 19 2.47990091e+00 6.82678059e+00 -9.13147630e+00 20 -5.78279839e+02 -1.82827491e+02 3.88844623e+02 21 -1.08362981e+03 -3.74754307e+01 -1.19464809e+03 22 7.25740851e+01 -5.14914235e+01 -9.55984303e+01 23 1.06993679e+03 -3.87599367e+01 1.16267054e+03 24 7.18125760e+01 8.84965583e+01 1.20957541e+02 25 -2.85122962e+01 -4.45731417e+02 3.77155888e+02 26 -1.72931636e+02 2.11773389e+02 -8.63242819e+00 27 3.54557195e+02 2.31127047e+02 1.01649786e+01 28 -8.24443957e+01 9.86890856e+01 3.89704212e+01 29 3.75623257e+02 -2.14661263e+02 3.27341461e+02 30 2.17019939e+02 1.79150412e+01 1.93743820e+02 31 -1.44492060e+01 7.86617608e+01 5.23284241e+01 32 4.30266743e+01 -1.01351421e+01 4.20566991e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = S (Configuration in file "config-T-S.xyz") ----------------------------------------------------------------------------------------------------- Energy = -167.07031916 Forces: 1 -3.64870187e+01 -4.48061828e+02 -4.38663607e+02 2 3.64893896e+01 1.01161853e+02 6.36477795e+01 3 1.66610387e+01 1.19501910e+01 1.11356488e+00 4 5.48982619e+01 4.31211792e+02 4.22856516e+02 5 -9.27586475e+01 2.31886972e+01 5.65871766e+01 6 -8.40349900e+01 -1.13298865e+02 -4.83695896e+00 7 -7.88858149e+01 5.82151084e+02 4.31431374e+02 8 -2.66963734e+02 -2.57651041e+02 8.55272369e-01 9 9.27505756e+01 7.88548378e+01 -7.50245780e+00 10 -8.15117589e+01 -4.53794485e+02 5.01471117e+02 11 -4.29213730e+02 -6.35476360e+01 -2.03026442e+02 12 3.36457798e+01 4.16789623e+02 -4.00246101e+02 13 1.04859305e+02 -5.75637501e+01 -2.08513296e+02 14 1.34023453e+02 -5.56794336e+02 -4.60759308e+02 15 2.63363752e+02 2.29158157e+02 -1.67386502e+01 16 -2.51117074e+02 1.14474030e+02 -1.01030580e+02 17 5.10570082e+01 3.07669947e+01 -6.55309442e+01 18 1.90859263e+02 -1.87029430e+02 -4.64482083e+02 19 -1.95219220e+01 4.29440973e+02 -4.97241159e+02 20 -5.98090788e+02 -1.87447861e+02 3.88454772e+02 21 -1.10422911e+03 1.34597329e+01 -1.19488538e+03 22 8.01124126e+01 -4.77514385e+01 -9.73928267e+01 23 1.11195909e+03 -5.99371481e+01 1.12243218e+03 24 7.50242365e+01 8.41947643e+01 1.35184141e+02 25 -1.40363204e+01 -4.47550801e+02 3.91522538e+02 26 -1.75349235e+02 2.21947294e+02 3.52936736e-01 27 3.48657239e+02 2.34083159e+02 2.66994851e+01 28 -9.96943520e+01 7.10974425e+01 5.88519467e+01 29 3.79258575e+02 -2.07496100e+02 3.30059787e+02 30 2.30594727e+02 -1.39468005e+01 1.89049986e+02 31 -1.70060356e-01 1.06066529e+02 2.45555785e+01 32 1.27850446e+02 -7.81256343e+01 1.57236374e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Sb (Configuration in file "config-F-Sb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 42183.498303 Forces: 1 -5.19732490e+04 2.04302068e+03 -2.43668201e+04 2 1.66070312e+03 -3.85271056e+02 -1.74802427e+04 3 5.07778010e+04 -3.62992739e+03 2.50024197e+04 4 -3.25088871e+04 -1.87507215e+04 -4.23300696e+04 5 1.18527921e+03 -2.84143461e+02 -1.54671637e+03 6 2.31071097e+02 -8.12358356e+03 -9.49128718e+03 7 2.45427239e+03 -1.19392066e+03 -2.44093048e+03 8 6.11391908e+03 7.17289959e+02 -8.13400235e+02 9 -7.82769967e+02 2.44299656e+02 -6.52523436e+02 10 -2.41515766e+04 2.69609009e+03 -2.30313008e+04 11 -2.61064812e+03 4.91347176e+02 4.21255761e+03 12 -1.78123897e+03 4.27203306e+02 -9.34366314e+02 13 2.21075131e+03 -7.95666741e+03 -6.36124667e+03 14 6.18774548e+03 1.61336858e+03 -3.03206290e+03 15 4.99449964e+02 7.84561422e+03 9.73162679e+03 16 1.97986104e+04 8.62960318e+03 2.88394840e+04 17 -2.25340068e+03 -1.88685745e+03 -2.39472799e+03 18 3.43014040e+04 -7.10055371e+03 3.15348512e+04 19 2.03882726e+03 2.17072761e+02 3.13283573e+03 20 -6.38293482e+03 -5.14874960e+03 2.30336736e+03 21 -4.03223882e+03 -5.12599148e+03 4.63259697e+03 22 6.53906378e+03 3.37021816e+03 -2.75908112e+03 23 1.60649759e+04 -1.83537453e+04 5.18207407e+03 24 -1.84653844e+04 1.75044702e+04 -4.20109486e+01 25 -1.24677098e+04 2.58227167e+04 2.09369683e+04 26 1.25151294e+03 1.23829242e+03 1.32819772e+03 27 1.40604414e+03 3.23787137e+03 3.55134360e+03 28 -7.09348850e+02 6.74562243e+02 1.42036036e+02 29 2.02319841e+03 -5.30177401e+03 -1.02415540e+04 30 3.36641258e+02 1.52187491e+03 -1.46821563e+03 31 2.62019166e+03 -2.18471403e+03 1.95369968e+03 32 4.17924801e+02 7.13170487e+03 6.90249779e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Sb (Configuration in file "config-T-Sb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 53366.1494959 Forces: 1 -4.76957067e+04 3.99015080e+03 -2.75519205e+04 2 1.72475434e+03 -4.01976223e+02 -1.72230135e+04 3 5.05588150e+04 -5.66836994e+02 2.51005371e+04 4 -3.06164427e+04 -1.98590022e+04 -4.18708533e+04 5 5.74885541e+03 -6.78301511e+02 6.45938852e+03 6 -8.63597394e+02 -8.48891420e+03 -8.80868630e+03 7 -8.25306468e+02 4.25462775e+03 4.18092217e+03 8 6.11738135e+03 7.04937482e+02 -8.24887781e+02 9 1.38844580e+03 1.99211318e+03 -1.02110180e+03 10 -2.66645676e+04 -5.59296204e+02 -2.13957510e+04 11 -2.61744378e+03 4.99647210e+02 4.20252437e+03 12 -1.27651119e+03 -2.30723987e+03 1.81763926e+00 13 2.16742906e+03 -8.47663830e+03 -5.65516975e+03 14 5.14455888e+03 -3.89737991e+03 -7.29937624e+03 15 -3.74278981e+03 8.10113511e+03 1.00049749e+04 16 1.98304074e+04 8.20563111e+03 2.89987759e+04 17 -2.09122254e+04 2.08226652e+04 4.64289756e+03 18 3.42928550e+04 -7.10674600e+03 3.15383901e+04 19 -3.41864749e+03 1.65918002e+03 -2.98561610e+03 20 -5.17961715e+03 -5.67525511e+03 1.73080723e+03 21 -4.03247878e+03 -4.98678802e+03 4.62179760e+03 22 5.57252364e+03 2.82352116e+03 -3.05915566e+03 23 1.63637278e+04 -1.79383359e+04 4.52361703e+03 24 -1.74181634e+04 1.89942365e+04 -2.09587759e+03 25 -1.11907721e+04 2.60719626e+04 2.17479814e+04 26 2.08580025e+04 -2.02339349e+04 -5.83888345e+03 27 1.60679378e+03 3.06093905e+03 2.89965648e+03 28 1.01561738e+03 -1.59282329e+02 2.22227166e+03 29 2.02806477e+03 -5.28830793e+03 -1.02386463e+04 30 -1.62112022e+03 1.16263617e+03 -1.79679667e+03 31 1.26161047e+03 -2.47825613e+03 1.66277824e+03 32 2.39554761e+03 6.75910845e+03 3.12659799e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Sc (Configuration in file "config-F-Sc.xyz") ----------------------------------------------------------------------------------------------------- Energy = 800065.850784 Forces: 1 -6.21323263e+03 -1.08352618e+04 -4.55695139e+03 2 1.79170824e+04 -1.60645678e+04 -1.77216797e+04 3 -1.74719492e+04 -5.72693233e+03 -1.24432973e+04 4 -1.57271020e+04 -2.59014668e+04 5.06539104e+04 5 -1.20241102e+05 -3.97145388e+04 -1.12937680e+05 6 6.53219811e+05 -2.39672197e+05 -5.90901397e+04 7 1.31455522e+05 1.23843300e+04 1.13004273e+05 8 -6.11487113e+04 -8.74677925e+05 1.66526203e+06 9 -1.66478674e+04 3.91189415e+04 -4.20702230e+04 10 -1.86054790e+05 1.62160241e+06 -1.10159031e+06 11 1.39112324e+05 -1.60659870e+06 1.10284370e+06 12 -1.92725554e+05 5.48905629e+05 -5.24441725e+05 13 -5.72560995e+05 1.09606746e+06 -1.66261865e+06 14 2.67072445e+03 2.82550098e+03 -4.07307128e+03 15 1.76452323e+04 2.56759774e+04 3.44524073e+04 16 2.61667034e+04 1.23759852e+04 1.59465075e+04 17 -3.17509432e+04 -4.26524512e+03 -2.31573396e+04 18 -1.19574883e+03 1.92836088e+04 -1.85405647e+04 19 9.77481247e+03 -2.09685624e+04 4.36119344e+04 20 -2.29500534e+04 -1.34667859e+04 8.23673230e+03 21 3.53053281e+04 -1.00648960e+04 -1.94764425e+03 22 1.92915619e+05 -1.11441570e+05 -3.00083459e+05 23 2.13117521e+04 -4.36511329e+04 1.11345926e+04 24 -2.57974075e+05 -7.80402332e+04 1.25704429e+05 25 8.56606849e+04 -6.25075464e+05 4.91481203e+05 26 1.14851646e+05 7.93039129e+04 1.45106336e+04 27 1.17881428e+04 2.29640372e+04 1.48712255e+04 28 -1.53057932e+04 6.83801549e+03 2.24484596e+04 29 -6.68030532e+04 -4.48594088e+04 -1.91127778e+04 30 6.36873924e+04 4.16907232e+04 -5.15911524e+04 31 7.98484927e+04 2.14503513e+05 1.94940292e+05 32 -1.85603000e+04 2.74848450e+04 4.68743434e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Sc (Configuration in file "config-T-Sc.xyz") ----------------------------------------------------------------------------------------------------- Energy = 873266.758532 Forces: 1 5.87283291e+03 -9.98667847e+03 -2.42746653e+03 2 5.33988396e+04 -2.06325915e+04 4.15288608e+04 3 -3.04000922e+04 1.69339300e+04 -4.32434017e+03 4 4.14414025e+03 -4.00342650e+04 5.01384358e+04 5 -1.22141431e+05 -1.71935787e+04 -1.22569948e+05 6 6.43853912e+05 -2.46370168e+05 -4.01420466e+04 7 1.22475092e+05 1.81578787e+04 1.18533342e+05 8 -6.11664845e+04 -8.74675955e+05 1.66529290e+06 9 -1.11969722e+04 4.31425512e+04 -3.63763977e+04 10 -1.86231456e+05 1.61168849e+06 -1.10506185e+06 11 1.39145228e+05 -1.60668146e+06 1.10308516e+06 12 -1.41709969e+05 5.93084515e+05 -5.11019241e+05 13 -5.73607048e+05 1.09712483e+06 -1.65646006e+06 14 -6.28477647e+03 -2.44888466e+03 -9.26607268e+03 15 -5.53344212e+04 -8.76648786e+03 2.35194510e+04 16 3.80990995e+04 -2.42193296e+04 3.01773330e+04 17 -3.16060663e+04 -9.76010664e+02 -2.38165175e+04 18 -1.18756801e+03 1.92801462e+04 -1.85714764e+04 19 2.56080276e+04 5.58760382e+03 4.03694718e+04 20 -5.49500153e+04 -2.02788917e+04 -4.78097037e+04 21 3.45402266e+04 -6.95410155e+03 -2.06944943e+03 22 1.90746487e+05 -1.11066191e+05 -3.00830203e+05 23 8.16539180e+04 2.97109405e+04 5.80785141e+03 24 -2.57839290e+05 -7.82535626e+04 1.20997974e+05 25 9.74553153e+04 -6.23678058e+05 4.99748442e+05 26 1.14984836e+05 7.14100160e+04 1.16652042e+04 27 1.49454338e+04 3.22439717e+04 -2.94848077e+03 28 -3.18038709e+04 -1.39120324e+04 2.46897869e+04 29 -6.67967126e+04 -4.48476373e+04 -1.92189899e+04 30 6.12378112e+04 3.93105678e+04 -5.16602268e+04 31 8.09167284e+04 2.20688930e+05 1.71897874e+05 32 -7.68217548e+04 -4.73884910e+04 4.71203895e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Se (Configuration in file "config-F-Se.xyz") ----------------------------------------------------------------------------------------------------- Energy = 3622.23182316 Forces: 1 -5.56904014e+02 -3.24027335e+02 -5.50160794e+02 2 2.96316850e+02 5.91750981e+01 -2.41137396e+02 3 1.25410966e+03 -1.23153637e+03 4.72115488e+02 4 -8.84736314e+02 1.33981650e+03 -1.84917857e+02 5 2.16100612e+01 -3.01679090e+01 -2.91093718e+01 6 8.92430177e+01 -1.81233748e+02 -1.37900751e+02 7 2.46785555e+02 3.37038777e+00 -1.71679157e+02 8 -3.51110104e+01 -3.79310946e+02 5.88557107e+01 9 -2.35801080e+02 8.07052168e+01 -5.44137186e+01 10 2.36893703e+01 1.11573544e+02 -1.03990468e+02 11 -1.02812391e+03 -1.58064541e+03 -1.86165698e+03 12 -1.91782415e+03 4.48598038e+02 -1.83093987e+03 13 -2.56903276e+03 -6.37647421e+02 -2.71511121e+03 14 4.62602287e+02 7.52064806e+02 -7.03247409e+02 15 2.89504914e+03 -8.81038629e+02 2.65907907e+03 16 -1.87820647e+02 1.77917094e+03 -1.05283607e+02 17 -1.02367870e+03 -8.71130176e+02 -1.33296878e+03 18 -2.12139788e+03 -6.93047931e+02 -1.95176205e+03 19 2.77505262e+03 -2.91042187e+03 -1.29422139e+01 20 -2.24034836e+03 3.12867339e+03 2.08386729e+03 21 -2.30157342e+02 -1.50457228e+01 1.16551883e+02 22 -1.39474011e+02 -1.60851457e+03 -1.25426598e+03 23 2.66149660e+01 -2.50532441e+00 4.19675795e+01 24 2.26414718e+03 -5.96901905e+02 2.06963022e+03 25 -2.63485822e+02 -3.30633354e+01 6.40871626e+01 26 1.38241686e+03 1.04094918e+03 3.14760023e+03 27 -6.76792652e+02 5.11594977e+02 3.21920292e+02 28 -8.95374624e+01 5.37263014e+01 9.38962795e+01 29 1.50737164e+03 6.39943166e+02 1.59938282e+02 30 5.92379890e+02 1.94563970e+02 6.65572921e+02 31 1.70883584e+02 1.60480177e+03 1.24641209e+03 32 1.91953424e+02 2.27511325e+02 3.99931221e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Se (Configuration in file "config-T-Se.xyz") ----------------------------------------------------------------------------------------------------- Energy = 5081.28928999 Forces: 1 -6.57956691e+02 -1.11390983e+01 -6.86816589e+02 2 3.34927592e+03 1.07807946e+03 4.30239648e+03 3 1.67872121e+03 -5.55962717e+02 3.14097771e+02 4 -8.77849489e+02 1.34027805e+03 -1.84374224e+02 5 6.37077331e+02 9.02122696e+02 2.41699055e+02 6 -8.44351113e+01 -3.23795592e+02 -1.54895828e+02 7 9.76585735e+02 4.03678709e+03 -3.02623647e+03 8 -3.23850082e+01 -3.84302022e+02 5.20445891e+01 9 1.86950008e+01 1.77448261e+02 -4.43052791e+01 10 -6.12022180e+02 -6.97300627e+02 4.55830769e+02 11 -1.03177083e+03 -1.56924259e+03 -1.86692056e+03 12 -2.13065517e+03 -3.39361980e+02 -1.67732870e+03 13 -2.55907447e+03 -6.54492215e+02 -2.70006847e+03 14 4.25496210e+02 7.80996993e+02 -6.37937907e+02 15 2.84381464e+03 -8.78368160e+02 2.68090017e+03 16 -1.89715932e+02 1.65839311e+03 -1.47878498e+02 17 -8.06532685e+02 -8.86407700e+02 -1.22443551e+03 18 -2.12796389e+03 -6.98187462e+02 -1.94442425e+03 19 2.90515756e+03 -2.69868638e+03 -1.13905554e+02 20 -5.30994373e+03 2.14433789e+03 -2.43680130e+03 21 -8.49827536e+02 6.42938122e+02 2.40302493e+02 22 -3.99773626e+02 -1.66100444e+03 -1.22212144e+03 23 1.12676932e+02 1.12236556e+02 4.39874925e+01 24 2.29360013e+03 -5.96978567e+02 2.05776636e+03 25 1.71826874e+02 8.21811548e+01 -2.11408839e+02 26 1.36037172e+03 7.95168900e+02 3.30501390e+03 27 -6.75768959e+02 4.97940868e+02 2.93145265e+02 28 -4.91664806e+02 -1.60159404e+02 -1.74421177e+02 29 1.50994408e+03 6.44143624e+02 1.63190031e+02 30 1.64289155e+02 -4.32850367e+03 3.38753005e+03 31 -9.23544214e+01 1.61585734e+03 1.45462323e+03 32 4.82162035e+02 -6.50174972e+01 -5.38247066e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Sg (Configuration in file "config-F-Sg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 57001.040396 Forces: 1 -3.89095081e+03 -3.75312198e+03 -1.52186745e+03 2 -2.77013612e+03 -5.70315785e+03 -1.45653169e+04 3 7.48594974e+03 -1.39890157e+04 -9.79353894e+03 4 -1.72029283e+04 6.65360107e+03 -1.13059650e+04 5 -1.47852966e+03 -5.72974571e+03 -1.26735945e+03 6 3.45170840e+03 5.82998388e+03 -6.73687731e+03 7 1.20534038e+03 -5.47425539e+03 5.61225626e+03 8 2.87364934e+04 -2.75176280e+04 9.97451419e+03 9 -7.04320398e+03 -1.89430715e+03 -8.18448903e+03 10 -8.45047928e+03 1.34817552e+04 -5.00701887e+03 11 -3.02202471e+04 3.12233655e+04 1.49061333e+04 12 2.45673461e+03 1.25501424e+04 -8.45864878e+03 13 1.73646288e+04 -6.01536985e+03 -1.46238811e+04 14 2.75765183e+03 1.83013033e+03 -2.14344545e+03 15 6.77846704e+03 8.49533899e+02 3.12016077e+03 16 -5.94282089e+03 1.74930625e+04 -1.94710547e+04 17 -7.75843239e+03 -6.27479056e+03 4.61957039e+03 18 1.34295916e+04 6.28883177e+03 1.50259476e+04 19 6.62260211e+03 -8.17517256e+03 3.02448380e+03 20 -1.05610668e+04 8.54723281e+03 4.45771684e+03 21 1.84932308e+02 -1.62411347e+03 -1.48381924e+03 22 2.21699436e+03 -1.93757515e+03 -2.24188628e+03 23 6.61417743e+03 -7.06730449e+03 5.45112613e+02 24 -6.80224844e+03 6.45993638e+03 3.24855759e+03 25 -7.18727528e+03 -1.46447141e+04 3.91725558e+03 26 -1.19950671e+04 2.80908183e+04 -2.94931833e+04 27 -1.49190501e+04 -4.55966157e+04 1.74450534e+04 28 -1.48766068e+03 7.46900202e+03 1.04267796e+04 29 -1.85632178e+03 -1.93115309e+04 1.12811748e+04 30 1.26492986e+04 4.96376480e+03 8.55846820e+03 31 2.28882346e+03 -2.09091116e+02 3.81012014e+03 32 2.53230246e+04 2.31863487e+04 1.63250467e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Sg (Configuration in file "config-T-Sg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 75573.2276669 Forces: 1 -2.13899801e+04 -7.17188184e+03 2.20919199e+04 2 -2.54475772e+03 -3.33050183e+03 -1.10604634e+04 3 7.69328157e+03 -1.34586889e+04 -9.87696692e+03 4 -1.27564098e+04 4.98657969e+03 -1.11645250e+04 5 -1.49812449e+03 -6.34854655e+03 2.96222468e+03 6 2.48399778e+03 8.10805139e+03 -2.54026765e+03 7 -3.61563024e+03 -1.26043301e+03 -2.75812964e+03 8 2.87505248e+04 -2.75341826e+04 9.95928828e+03 9 -3.92766388e+03 -2.71553018e+03 -8.44325868e+03 10 -1.80470843e+04 1.19010244e+04 1.08006132e+04 11 -3.02346620e+04 3.12364640e+04 1.48803082e+04 12 4.21759297e+03 1.07790865e+04 -8.83786037e+03 13 1.72665842e+04 -6.48506886e+03 -1.30394427e+04 14 1.19594926e+03 2.73163802e+02 -2.13106461e+03 15 1.26194853e+03 1.89470337e+03 3.19057786e+03 16 -7.66193019e+03 1.45295744e+04 -1.98935261e+04 17 7.66000420e+02 -4.36684156e+03 1.22808134e+04 18 1.34138605e+04 6.26876204e+03 1.50426829e+04 19 2.58741017e+04 -7.77675489e+03 -2.25053533e+04 20 -8.93743168e+03 9.94696910e+03 3.54554403e+03 21 2.72384872e+02 2.53358581e+03 -1.28616412e+03 22 -3.22761027e+03 -2.18544577e+03 -2.26997778e+03 23 5.56157229e+03 -7.02051052e+03 -2.01269500e+03 24 -6.97158666e+03 9.18975289e+03 -1.83733616e+03 25 3.77649584e+03 -1.81067421e+04 2.37067869e+03 26 -1.31754145e+04 2.61303874e+04 -2.94949352e+04 27 -1.50625059e+04 -4.62210406e+04 1.60443051e+04 28 2.33296670e+02 7.50048734e+03 8.92839943e+03 29 -1.84661634e+03 -1.93094234e+04 1.12879393e+04 30 5.37762450e+03 6.81868468e+03 9.43756445e+03 31 -1.49191773e+03 -1.88702608e+03 4.97592075e+03 32 3.42441099e+04 2.30813419e+04 1.35318647e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Si (Configuration in file "config-F-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1224.0082295 Forces: 1 -1.91130601e+02 -1.26655546e+02 1.35814073e+00 2 1.15362371e+02 1.65636890e+02 -1.08736836e+02 3 -2.56047200e+02 -1.80980952e+02 2.53871845e+02 4 -4.12229889e+02 -2.71313040e+02 -5.13583900e+02 5 1.43817968e+02 -6.41789164e+01 -1.90694987e+02 6 7.11394606e+01 2.85664778e+02 -3.12961120e+02 7 9.66808136e+00 -3.76165100e+02 2.47632471e+02 8 -1.05250641e+01 1.74538530e+02 -4.64062853e+01 9 -6.98963652e+02 -4.98574566e+02 -3.75158069e+02 10 6.69391048e+02 1.19775217e+03 -7.05478144e+02 11 6.08026047e+02 -1.01819050e+03 7.35568247e+02 12 -6.73902372e+02 4.66826221e+02 -5.37923203e+01 13 -1.63895553e+02 -1.33496363e+02 -2.44030191e+01 14 1.28412407e+02 7.95062124e+02 -9.14758887e+02 15 3.98034204e+01 -6.54324185e+02 9.28767553e+02 16 4.04731065e+01 3.88059331e+02 -3.80255691e+02 17 -4.24280176e+02 -2.92399481e+02 -2.92851293e+02 18 5.80344825e+02 1.35148640e+02 1.48596885e+02 19 2.28459946e+02 -3.49105747e+01 3.10816199e+02 20 -6.12275804e+01 1.81420080e+01 8.17932929e+01 21 -6.38797405e+01 -5.45055952e+01 -5.71333725e+01 22 1.51204863e+02 9.51729704e+01 1.83622727e+02 23 5.32156169e+01 1.33482254e+01 4.14045394e+01 24 9.71747732e+01 -8.09444796e+00 8.58596868e+01 25 -6.04446657e+01 -8.80932940e+02 -2.67859204e+02 26 4.01856659e+02 4.33076202e+02 1.45456827e+02 27 -1.14038758e+03 -8.06412988e+02 1.78238097e+02 28 -3.30676578e+02 7.53266216e+02 7.79162685e+02 29 1.60133488e+01 -4.00365945e+02 2.44506213e+02 30 1.30369095e+03 4.05145264e+02 -1.22361616e+03 31 4.40411930e+02 -5.44871639e+02 1.15554015e+02 32 -6.10876170e+02 1.01953321e+03 9.85479863e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Si (Configuration in file "config-T-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1017.32129629 Forces: 1 -1.51257303e+02 -1.79847401e+02 1.47882841e+01 2 1.77461535e+02 2.83523836e+02 1.09859355e+02 3 -2.66196899e+02 -1.85523438e+02 2.47865776e+02 4 -2.02253924e+02 -2.73622645e+02 -6.03880692e+02 5 1.44607818e+02 -7.69547223e+01 -2.00437881e+02 6 1.94785514e+01 3.36108148e+02 -3.10682982e+02 7 1.35524964e+01 -3.87900709e+02 2.47071778e+02 8 -7.90833745e+00 1.70867217e+02 -4.82455058e+01 9 -6.79916426e+02 -4.68168557e+02 -3.37919966e+02 10 6.43617686e+02 1.23496217e+03 -6.49936426e+02 11 6.02628940e+02 -1.01543240e+03 7.30505088e+02 12 -1.48694323e+02 7.26261702e+02 -2.84484501e+01 13 -2.90790143e+02 -1.43179345e+02 2.03748634e+02 14 9.74213482e+01 8.38249749e+02 -9.19513169e+02 15 -4.65684161e+02 -8.96990817e+02 9.20917296e+02 16 4.84229256e+01 3.85994221e+02 -3.85430879e+02 17 -4.35185941e+02 -2.76418377e+02 -2.98728607e+02 18 5.75146785e+02 1.31910010e+02 1.53377529e+02 19 2.39162875e+02 -1.96901954e+02 1.57100015e+02 20 -1.43372079e+02 6.09308628e+00 -3.66158352e+01 21 -1.18127385e+02 1.18900877e+01 -6.15326706e+01 22 -4.85646141e+01 9.29128242e+01 2.78468139e+02 23 4.92382105e+01 3.82454718e+01 7.51134054e+01 24 1.19310853e+02 -5.38587471e+00 7.65506966e+01 25 -7.09568511e+01 -8.77938316e+02 -2.61598428e+02 26 4.10241522e+02 4.29493201e+02 1.43410051e+02 27 -1.13323904e+03 -8.25730892e+02 1.09264893e+02 28 -1.82470067e+02 7.20932666e+02 8.48257083e+02 29 2.04676002e+01 -3.96523333e+02 2.46643663e+02 30 1.22357090e+03 3.43610089e+02 -1.30770436e+03 31 5.68224400e+02 -5.68174643e+02 -1.08903520e+02 32 -6.07936945e+02 1.02363895e+03 9.96637682e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Sm (Configuration in file "config-F-Sm.xyz") ----------------------------------------------------------------------------------------------------- Energy = 550958.264155 Forces: 1 -3.46284657e+03 -3.59972582e+03 -4.49666842e+03 2 -5.44169268e+04 5.52238442e+04 -9.73623144e+03 3 4.54955235e+04 -2.14294875e+04 -4.86672136e+04 4 -1.25886151e+04 3.66854211e+03 -5.26917655e+03 5 -2.49830326e+05 -2.28912029e+05 -1.21733971e+03 6 3.05026697e+05 1.74719053e+05 -1.66979927e+04 7 3.62108391e+03 -9.40265598e+03 9.13622179e+03 8 -9.09959471e+04 -1.30385493e+05 -3.85794803e+03 9 -2.31417729e+03 -2.19211437e+05 -2.27109011e+05 10 3.07706318e+04 2.67900390e+04 -2.75122661e+04 11 -6.72654057e+04 2.42945492e+05 -3.19044567e+05 12 -4.44078322e+04 2.25197179e+05 1.97170535e+05 13 -1.27286322e+05 -8.18136012e+04 -5.40560713e+03 14 1.26889182e+05 9.19851364e+04 -1.67244199e+04 15 1.23125953e+05 1.11936693e+05 1.25593744e+04 16 1.47252825e+04 1.29754735e+04 -3.16262133e+03 17 -6.62397867e+04 -1.89126613e+04 4.45144036e+04 18 -1.45079497e+05 -3.00244342e+05 1.35154824e+05 19 -1.58368913e+05 -1.05696205e+05 6.04860843e+04 20 -4.53050285e+03 1.97788862e+03 1.83898630e+03 21 1.12050475e+05 -7.89806199e+04 -1.07683673e+05 22 1.44151840e+04 9.47389099e+03 -2.00874503e+04 23 2.31826900e+03 -1.73446905e+04 1.98137341e+04 24 9.08077185e+04 1.19478198e+05 9.19909101e+04 25 3.14610862e+04 -3.02607760e+05 -2.44264446e+05 26 -4.74529157e+04 1.01019018e+05 -1.09886155e+05 27 -3.83796263e+05 2.96547106e+04 4.40552124e+05 28 -1.14261514e+05 2.52596230e+05 2.91267517e+05 29 5.62567436e+05 1.89974904e+02 -2.36252563e+05 30 3.28755614e+03 1.44676605e+05 -6.33300587e+04 31 1.49791292e+04 -1.34389910e+05 6.54011207e+04 32 9.07565824e+04 4.84226490e+04 1.00519573e+05 MONOATOMIC STRUCTURE (pbc=True)-- Species = Sm (Configuration in file "config-T-Sm.xyz") ----------------------------------------------------------------------------------------------------- Energy = 970108.174974 Forces: 1 2.41898234e+04 -1.01421216e+04 7.26626533e+03 2 -3.19565408e+05 9.32662197e+04 3.87175600e+05 3 -5.51153088e+04 1.27327086e+05 -3.59397577e+04 4 1.40612667e+04 -1.19676512e+04 -6.61199520e+03 5 -2.60729801e+05 -2.51988498e+05 5.35740425e+04 6 2.45400793e+05 5.20023693e+05 4.28865637e+05 7 -9.02800184e+03 -2.28228454e+03 1.29055664e+04 8 -9.14737100e+04 -1.30349154e+05 -3.81126217e+03 9 2.75309742e+04 -2.31663453e+05 -2.22092532e+05 10 3.54957665e+04 1.23992812e+04 -2.85572129e+04 11 -6.72566557e+04 2.42914065e+05 -3.19039178e+05 12 -2.59699442e+04 2.23023347e+05 1.99625790e+05 13 -1.24810672e+05 -8.20139368e+04 1.84932822e+03 14 9.80498942e+04 1.04376134e+05 -1.56317529e+04 15 8.56323266e+04 1.22127421e+05 1.43802212e+04 16 1.13393446e+05 -1.34979753e+05 -1.23473238e+04 17 -5.93020927e+04 -1.67561368e+04 4.42178494e+04 18 -1.45053218e+05 -3.00220454e+05 1.35111323e+05 19 -1.72600410e+05 -9.86277568e+04 4.61711326e+04 20 1.51344828e+04 1.49957177e+04 -5.98554617e+03 21 1.12667223e+05 -6.92816394e+04 -1.11992671e+05 22 -1.16530819e+03 8.40152913e+03 -2.31908045e+04 23 4.71413432e+04 -3.44876325e+05 -4.34773385e+05 24 3.48955506e+05 1.19335064e+05 -3.28684449e+05 25 4.81554359e+04 -3.03489717e+05 -2.52853159e+05 26 -4.71967404e+04 9.40833840e+04 -1.08935741e+05 27 -3.85851245e+05 3.01472268e+04 4.35230709e+05 28 1.40463231e+06 6.09089668e+04 9.28909857e+05 29 5.62536924e+05 1.69918094e+02 -2.36456122e+05 30 -1.47303771e+06 3.76588152e+05 -7.13503026e+05 31 -4.25203117e+04 -1.88341025e+05 6.71444429e+04 32 9.76990209e+04 2.68927013e+04 9.79781525e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Sn (Configuration in file "config-F-Sn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 20305.8489897 Forces: 1 -5.56572526e+03 -6.33874148e+03 1.33357657e+03 2 4.70413907e+03 6.83832318e+03 -1.93625826e+03 3 2.60743972e+02 -4.20638535e+02 -2.71730199e+01 4 3.63841569e+03 -1.40422918e+04 -1.15257745e+04 5 7.73323547e+02 -6.34849247e+02 -2.24221070e+02 6 1.16840598e+03 -3.05454018e+03 -2.43540899e+03 7 3.57316085e+03 -6.59979991e+02 -3.36938764e+03 8 -8.98811957e+03 -3.74972134e+02 -1.17652019e+04 9 -1.06131353e+03 -5.24955510e+02 -1.29216150e+03 10 2.25744074e+02 7.29301939e+02 -4.96708072e+02 11 -1.98451349e+03 -1.16424514e+03 1.21256908e+03 12 -9.36621932e+02 5.73689113e+03 -3.60580796e+03 13 8.89745297e+01 6.46940845e+02 -2.84606344e+03 14 1.75565621e+02 3.18064236e+02 -2.53656825e+02 15 2.31190922e+03 7.01766125e+02 4.67401682e+02 16 -8.19246892e+03 4.87607762e+03 -8.51251660e+03 17 -2.03558853e+03 -3.19194162e+03 -3.93578880e+03 18 -3.16402083e+03 1.31458285e+02 8.38796170e+01 19 3.85418268e+03 -4.77449611e+03 1.21767965e+03 20 -3.79874289e+03 5.91565169e+03 3.96203744e+03 21 -3.04964267e+03 -5.70705628e+02 3.63266861e+03 22 1.11482567e+04 -2.63321787e+02 1.01327731e+04 23 6.82469586e+01 -4.45829014e+01 5.70785963e+01 24 2.09312297e+03 1.09192665e+03 2.04975709e+03 25 -4.98557188e+03 8.95982252e+03 1.52063961e+04 26 -1.27998057e+03 1.55584694e+03 1.30926339e+03 27 1.93356301e+04 -2.16658319e+04 4.19954754e+03 28 -2.03285685e+04 2.12221735e+04 -3.55205057e+03 29 -3.55623572e+03 -4.78688212e+03 2.24348494e+03 30 1.38083541e+04 2.76820632e+03 6.72249248e+03 31 1.02144743e+03 -1.55186954e+02 1.04970314e+03 32 6.77490763e+02 1.17571215e+03 8.97870148e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Sn (Configuration in file "config-T-Sn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 26071.9253125 Forces: 1 -5.78400415e+03 -5.92868640e+03 1.62436270e+03 2 7.38370649e+03 7.37528437e+03 4.48590558e+03 3 -7.37428291e+02 3.70560834e+03 -2.95372833e+03 4 3.94190810e+03 -1.41309491e+04 -1.15810890e+04 5 2.86565336e+03 1.90521430e+03 1.30756754e+03 6 1.14709754e+03 -3.07975973e+03 -2.27684086e+03 7 4.56920150e+03 2.37826402e+03 -4.49064685e+03 8 -8.98093468e+03 -3.78899798e+02 -1.17683067e+04 9 3.07289207e+02 -6.77111045e+02 -1.79531633e+03 10 -5.20269150e+02 2.20751804e+03 5.56906810e+03 11 -1.98747627e+03 -1.16871331e+03 1.20536991e+03 12 5.08277123e+02 6.20762210e+03 -3.50510434e+03 13 1.06383546e+02 6.18636887e+02 -2.72900878e+03 14 4.17404110e+02 -8.92106893e+02 8.79180266e+02 15 -7.12435151e+02 1.79633935e+02 6.99931157e+02 16 -8.39113223e+03 1.50880219e+03 -9.91673271e+03 17 -1.93391093e+03 -3.05008858e+03 -4.01395047e+03 18 -3.16622828e+03 1.25573250e+02 8.83699790e+01 19 3.60245693e+03 -5.22976681e+03 -1.47375209e+03 20 -6.76995036e+03 6.53491419e+03 -9.08306034e+02 21 -2.89929968e+03 1.83235890e+03 5.18740122e+03 22 1.04112714e+04 -6.57550872e+02 1.02440875e+04 23 1.34344583e+01 8.53305814e+02 -8.78921345e+02 24 2.11336796e+03 1.11999573e+03 1.81953573e+03 25 -3.86477896e+03 9.20802289e+03 1.55120909e+04 26 -1.10106640e+03 -1.87981745e+03 4.24769551e+03 27 1.89153886e+04 -2.56767259e+04 -4.62451778e+02 28 -2.12820463e+04 2.10971929e+04 -4.85114986e+03 29 -3.55158810e+03 -4.78176634e+03 2.24736879e+03 30 1.31192106e+04 2.89439113e+02 8.19662641e+03 31 7.91187788e+02 -2.61112610e+02 1.01914863e+03 32 1.46931025e+03 6.45667859e+02 -7.28404467e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Sr (Configuration in file "config-F-Sr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 142408.148386 Forces: 1 -1.36983010e+04 -7.94208232e+03 -1.00145583e+04 2 3.44304723e+04 -1.43587438e+04 -2.93623681e+04 3 2.22427485e+04 -2.76273343e+04 3.49963203e+04 4 -1.64399308e+04 -4.29491755e+02 5.02323819e+03 5 -9.94220258e+04 -3.52734864e+04 -8.39381753e+04 6 1.81359716e+05 -1.50396176e+04 -1.51186145e+05 7 1.03521043e+05 5.45123097e+03 9.76711016e+04 8 -1.86172614e+05 3.57193725e+04 1.30888451e+05 9 -3.67046805e+04 4.32946360e+04 -5.41714872e+03 10 -1.73648912e+04 7.71017732e+03 -6.41882446e+03 11 5.89773172e+03 4.04386919e+03 1.10139597e+03 12 -4.23547278e+03 1.39259628e+03 1.08696379e+03 13 -1.19969612e+04 -2.57783488e+04 -9.34143338e+03 14 2.62292523e+04 1.72398849e+04 -1.25351942e+04 15 1.04041297e+04 1.73831130e+04 -1.18077405e+04 16 8.17220463e+03 6.40119508e+03 2.23473392e+04 17 -5.27474888e+04 -4.17061159e+03 -5.76024483e+04 18 2.95567469e+04 -4.51613769e+04 -5.70947890e+04 19 4.71379139e+04 -1.35629783e+04 5.68878221e+04 20 -2.51092739e+04 -6.63935652e+03 2.68610145e+04 21 -1.85347433e+03 -1.76591210e+03 -1.44095343e+03 22 8.11370713e+04 -7.84717942e+04 5.69451197e+03 23 6.51000934e+03 -6.46767333e+03 1.49295605e+03 24 -5.54455564e+03 5.62971276e+03 4.32471112e+03 25 -2.08128732e+04 1.82479566e+04 -7.76945591e+03 26 -5.11052820e+02 1.06419307e+03 -2.39256010e+03 27 1.74113387e+04 4.76903351e+04 4.47119488e+04 28 -1.93979435e+03 1.46232981e+03 2.05755876e+03 29 -8.49120909e+04 6.53671142e+04 3.40777234e+03 30 1.31824068e+04 2.09075608e+04 -2.20160785e+04 31 3.37229408e+03 -1.91434286e+04 1.97824720e+04 32 -1.10995977e+04 2.82695886e+03 1.00022958e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Sr (Configuration in file "config-T-Sr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 202109.426163 Forces: 1 6.99665826e+03 1.02869572e+05 -1.06574298e+05 2 3.71565478e+04 -1.57209891e+04 -2.31994650e+04 3 2.24403128e+04 -2.63508168e+04 3.51468936e+04 4 -1.35895106e+04 -1.28492130e+03 5.41532456e+03 5 -1.10917759e+05 2.30058239e+04 -1.10204152e+05 6 1.80145055e+05 -1.50128489e+04 -1.51092520e+05 7 1.05726263e+05 1.18547531e+04 9.77171145e+04 8 -1.86188876e+05 3.57351211e+04 1.30924024e+05 9 -3.82225989e+04 4.79456851e+04 4.21404027e+03 10 -1.80988247e+04 5.46098816e+03 -6.18124843e+03 11 5.92747377e+03 4.04322812e+03 1.10411756e+03 12 -2.40984647e+04 -1.10191466e+05 9.89680430e+04 13 -1.13293928e+04 -2.65803305e+04 -6.32392910e+03 14 4.35537958e+04 -7.06156320e+03 -5.08402532e+03 15 7.98903219e+03 1.84566816e+04 -1.23529134e+04 16 5.86551990e+03 -3.91245737e+04 5.19181891e+04 17 -5.39603840e+04 -6.55353683e+02 -5.85936745e+04 18 2.95737479e+04 -4.51549935e+04 -5.71704996e+04 19 4.91089085e+04 -1.03422722e+03 6.26689049e+04 20 -2.81736997e+04 -1.17284514e+04 1.78313077e+04 21 7.02757213e+03 1.33998220e+04 -6.02497699e+02 22 7.84026700e+04 -7.97481814e+04 5.36590483e+03 23 3.69536300e+04 5.41565834e+04 1.71311423e+04 24 -5.66399218e+03 5.66917479e+03 3.56029153e+03 25 -1.22098022e+04 1.79335051e+04 -1.06393119e+04 26 -6.76763800e+03 -1.71809611e+04 -7.44129032e+03 27 1.92816719e+04 4.89941708e+04 3.71563682e+04 28 2.67814253e+03 -4.75169177e+03 7.49230185e+03 29 -8.49300989e+04 6.53571852e+04 3.38377685e+03 30 1.11632748e+04 5.26308489e+02 -4.33593100e+04 31 -2.51330172e+03 -1.89844915e+04 2.21076863e+04 32 -5.33259336e+04 -3.48427422e+04 -3.28629522e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ta (Configuration in file "config-F-Ta.xyz") ----------------------------------------------------------------------------------------------------- Energy = 329971.370226 Forces: 1 -3.38166332e+04 -2.01593354e+04 -2.66206843e+04 2 -1.16454908e+05 3.38346750e+04 -1.46945929e+05 3 3.72292060e+04 -4.54392265e+04 3.16216041e+04 4 -2.05229989e+04 -1.41461350e+04 -1.95538679e+04 5 -4.75628357e+04 -1.19992388e+05 -1.57731750e+04 6 7.95604584e+04 7.46900526e+04 -3.80515028e+04 7 1.95494780e+04 -1.15276903e+04 1.50135970e+04 8 1.05627340e+05 5.09612056e+04 1.21218331e+05 9 -1.61862074e+05 -1.27935383e+05 -3.92501844e+04 10 1.11333961e+05 1.69029175e+05 -6.54530693e+04 11 3.06913699e+03 -9.47396592e+04 6.46626194e+04 12 -4.97660703e+04 2.22597881e+04 -6.00394897e+03 13 -6.33568182e+04 -3.27603698e+04 -4.92792805e+04 14 5.09055857e+04 5.56476147e+04 -3.28480078e+04 15 5.16943967e+04 -4.14673317e+04 3.41018506e+04 16 1.30361860e+05 3.35951394e+04 -7.87903950e+04 17 -3.46578981e+04 -1.26014080e+04 2.64955070e+04 18 -3.43971229e+03 -1.54893029e+04 -3.30296511e+04 19 -4.07746077e+03 -2.56744988e+04 2.48437197e+04 20 -2.42956880e+04 -4.00115687e+04 5.71082261e+04 21 -1.26892322e+04 -2.72642575e+04 -3.28244076e+04 22 3.49626816e+04 -1.55443944e+04 -1.07976438e+04 23 5.59700210e+04 -4.02099405e+04 2.29334594e+04 24 -4.58413612e+04 3.00546126e+04 3.44963109e+04 25 -3.00516118e+04 4.52035306e+04 -2.16764563e+04 26 -7.41892254e+04 5.00186355e+04 1.21993030e+05 27 2.10480907e+04 3.67096726e+04 2.64137589e+04 28 -6.60916495e+03 6.24616735e+03 3.19731171e+03 29 -1.87953875e+04 2.34498040e+04 -2.15679716e+04 30 1.61673481e+04 1.78080373e+04 1.53527814e+04 31 1.64184491e+05 -1.43682870e+05 1.56272084e+04 32 -1.33674975e+05 1.79137649e+05 2.33868599e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ta (Configuration in file "config-T-Ta.xyz") ----------------------------------------------------------------------------------------------------- Energy = 505836.055182 Forces: 1 -5.53756387e+04 2.43803178e+04 -2.09232604e+04 2 -1.14983655e+05 3.73319350e+04 -1.37502583e+05 3 3.91782931e+04 -1.46889041e+04 1.30071750e+04 4 -9.32764538e+03 -1.00599461e+04 -2.36363866e+04 5 -5.01858012e+04 -1.20425622e+05 -4.69789335e+03 6 1.08647559e+05 1.22571030e+05 7.86156928e+04 7 7.12346684e+02 -2.98615432e+03 1.20449776e+04 8 1.05621557e+05 5.09591168e+04 1.21281147e+05 9 -1.45612339e+05 -1.40373611e+05 -2.06465129e+04 10 1.49308556e+05 1.24064899e+05 -5.05251169e+04 11 3.08940159e+03 -9.49303052e+04 6.46603641e+04 12 -4.53348364e+04 -1.24814047e+05 -1.24684582e+05 13 -8.35140934e+04 -8.26075617e+04 4.37321915e+04 14 6.50763162e+04 6.98159345e+04 1.58746246e+04 15 4.62555782e+04 -4.21132363e+04 3.50458430e+04 16 1.32247236e+05 2.67623305e+04 -7.92675578e+04 17 -4.88124782e+04 1.66304467e+05 1.35663434e+05 18 -3.41239084e+03 -1.53482456e+04 -3.30196652e+04 19 2.72120825e+02 -2.30864226e+04 1.25771901e+04 20 -1.78863484e+04 -4.21889724e+04 4.92683884e+04 21 -2.86318983e+04 5.23137452e+03 -2.64509995e+04 22 -1.99571777e+05 -1.60343719e+05 -2.01876502e+04 23 6.44933768e+04 -8.78016002e+04 -3.84048289e+04 24 -8.77443315e+04 3.45156574e+04 -2.83468695e+04 25 1.99051025e+05 1.90168875e+05 -1.00544866e+04 26 -3.07663642e+04 -1.54054337e+04 1.37185005e+05 27 2.13960082e+04 3.51678056e+04 2.20302278e+04 28 -1.06463714e+04 9.31678188e+03 -2.99212111e+04 29 -1.88413749e+04 2.34539869e+04 -2.15803549e+04 30 4.55639962e+03 -1.66849819e+04 2.85570082e+04 31 1.65453616e+05 -1.51397700e+05 -9.18445901e+03 32 -1.54712048e+05 2.25211951e+05 -9.05088508e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Tb (Configuration in file "config-F-Tb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 365454.22032 Forces: 1 -2.03444552e+04 -2.96968098e+04 -2.52142016e+04 2 -2.06235966e+04 3.01870243e+04 -3.62922149e+04 3 4.01983511e+03 -4.07964124e+04 -1.67234640e+04 4 -6.03683225e+04 -1.24656777e+04 -1.44076594e+04 5 3.32611781e+04 -5.39160748e+04 -4.40436427e+04 6 1.49426413e+04 -3.88887905e+04 -4.21862339e+04 7 2.85499317e+04 -5.80758960e+04 -3.52806595e+04 8 1.62660516e+04 3.72579299e+04 3.33639325e+04 9 -1.47803913e+04 2.25719485e+04 -2.22514479e+04 10 -2.63629174e+04 1.10890499e+04 -1.50199246e+04 11 4.60360750e+04 6.00296683e+04 -1.00090935e+05 12 -1.49463973e+04 7.61049971e+04 -5.04307390e+04 13 -8.11298542e+04 -6.43456184e+04 -3.03753944e+04 14 1.06964598e+05 1.14944325e+05 -9.48690239e+04 15 1.18730037e+04 -3.50560703e+04 1.21087787e+05 16 -1.42478569e+04 2.91032236e+04 3.20497860e+04 17 -1.91221226e+04 -4.66180651e+04 -2.32419259e+04 18 4.12190434e+04 -6.24050011e+04 8.18763034e+04 19 -6.04034094e+04 -6.76492233e+04 4.33884293e+04 20 -3.01617928e+04 3.86393951e+04 5.72993795e+04 21 3.32408268e+03 -7.07671854e+04 -3.85620703e+04 22 3.45993751e+04 3.92410274e+04 -4.76522231e+03 23 2.51789419e+04 -3.46586516e+04 4.26005998e+04 24 2.84460770e+04 1.14545404e+05 2.93432337e+04 25 -6.63623368e+04 -2.94374750e+04 8.03241084e+04 26 1.82780486e+04 5.89606825e+04 -2.27349444e+04 27 -2.97157511e+04 -7.20646697e+04 4.66194740e+04 28 -4.70961664e+04 2.65971008e+04 2.63443579e+04 29 -7.65050452e+04 -6.00225790e+04 -9.41517452e+04 30 8.10188831e+04 7.01565643e+04 -5.04637940e+04 31 1.26008422e+05 -6.81277491e+04 7.76610732e+04 32 -3.78157729e+04 1.15563609e+05 8.91467790e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Tb (Configuration in file "config-T-Tb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 759493.170756 Forces: 1 4.37268022e+04 -7.56016337e+04 2.00670637e+04 2 -2.49515549e+04 6.60951554e+04 1.34956821e+04 3 1.12238273e+04 -5.52314862e+03 -1.69500136e+03 4 1.49738503e+04 -2.13460345e+04 4.00847711e+04 5 4.59324402e+04 -3.62906227e+04 6.60697019e+04 6 -1.05654313e+05 6.68846784e+02 -6.40613646e+04 7 6.71139997e+04 3.36362284e+04 -2.42870634e+04 8 1.61483553e+04 3.77113001e+04 3.34887960e+04 9 5.92615375e+04 1.60345947e+04 -2.49329987e+04 10 -2.21513316e+04 -2.29139339e+04 2.48658967e+04 11 4.61803712e+04 5.99011203e+04 -9.99746887e+04 12 6.88603710e+03 4.08833739e+04 -7.38874538e+04 13 -2.03929872e+04 -6.11708949e+05 7.70522589e+05 14 8.76584497e+04 1.40526269e+05 -6.08111731e+04 15 -5.65995719e+04 -3.99070456e+04 1.19424833e+05 16 -7.17506954e+04 -7.30107812e+04 1.26677949e+04 17 4.79364793e+04 -4.39733861e+04 5.83097638e+03 18 4.16070155e+04 -6.23356923e+04 8.18102494e+04 19 -1.01452466e+05 -7.70485276e+04 -7.60930890e+04 20 9.40291804e+04 7.09382059e+04 8.85412968e+04 21 -2.55128336e+04 -1.29885764e+04 -3.99034742e+04 22 -9.89987986e+04 8.23003157e+04 -6.08807460e+04 23 -1.26532356e+03 -7.46225571e+04 -3.32797350e+04 24 2.79401055e+04 1.30555853e+05 -3.57806606e+03 25 -4.06987701e+04 -2.80183457e+04 8.96122137e+04 26 9.60454624e+03 4.01830538e+04 -2.04098725e+04 27 -1.55286547e+05 -9.14093560e+04 -7.14191229e+04 28 -4.92609868e+04 1.50665283e+04 1.58873509e+03 29 -7.68194188e+04 -6.03211883e+04 -9.46951693e+04 30 9.21617519e+04 1.75649022e+04 -4.31295597e+04 31 1.62150508e+05 -8.80598530e+04 8.24131528e+03 32 -2.37396587e+04 6.73013883e+05 -5.83273337e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = Tc (Configuration in file "config-F-Tc.xyz") ----------------------------------------------------------------------------------------------------- Energy = 71736.0638571 Forces: 1 -1.61994883e+03 -1.16233307e+03 -1.59320593e+03 2 3.24032784e+03 2.31800664e+02 -5.95427377e+03 3 -8.87970661e+03 -1.57317068e+04 4.91221431e+03 4 -4.69935387e+04 -2.65244114e+03 -4.10512622e+04 5 4.48111751e+03 -1.35093059e+03 -5.66945878e+03 6 6.23213023e+02 -2.19457763e+02 -1.20475848e+03 7 1.40524178e+03 -7.18062675e+03 -3.29984674e+03 8 -1.80529038e+03 1.67737508e+04 -2.01273659e+04 9 -9.38210109e+03 4.59993891e+03 -3.44593052e+03 10 -1.87459578e+02 4.55114025e+03 -3.52544748e+03 11 9.96238405e+03 -1.24994962e+04 -9.84097682e+02 12 -1.15514804e+04 1.09341247e+04 1.92710923e+03 13 3.62248432e+03 6.80660831e+02 -1.49089301e+03 14 5.94364712e+02 3.48855235e+02 -7.31889413e+02 15 4.16879329e+03 1.02686754e+04 -1.17778801e+04 16 -1.08623114e+04 8.93263090e+03 -2.07811741e+04 17 -7.75805056e+03 -1.46528207e+04 2.13476680e+03 18 5.49013776e+04 5.61841614e+03 3.61061770e+04 19 -1.69236774e+03 -2.21771871e+03 4.77869129e+03 20 -1.00779218e+03 -1.85883687e+02 1.51873100e+03 21 -4.00818522e+02 -1.44893575e+04 8.87185230e+03 22 1.55633595e+04 -4.67266459e+03 2.18630920e+04 23 3.20627058e+04 -3.06018525e+04 -7.35753007e+03 24 -2.77509694e+04 3.20115759e+04 1.22020524e+04 25 -1.20885068e+04 1.37521159e+04 4.65126602e+03 26 -4.36484268e+03 2.33766316e+04 -1.64752119e+04 27 -2.90852497e+03 -2.18885593e+04 2.49543549e+04 28 -1.05647126e+03 9.16624099e+02 8.77249940e+02 29 -2.23775973e+04 -3.51335956e+04 -7.72286844e+03 30 7.46813736e+04 3.11806890e+04 -4.41538063e+04 31 1.01307345e+04 -1.58153397e+04 1.65433245e+04 32 -4.27496990e+04 1.62771542e+04 5.60060190e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Tc (Configuration in file "config-T-Tc.xyz") ----------------------------------------------------------------------------------------------------- Energy = 92271.9385617 Forces: 1 1.97057006e+04 -1.63944249e+04 2.00209909e+03 2 2.85123548e+03 5.81995584e+02 -4.87078091e+03 3 -8.79188785e+03 -1.38274782e+04 6.01077764e+03 4 -4.43285709e+04 -3.05360085e+03 -4.10093344e+04 5 1.13991355e+04 -1.15185150e+04 1.41837119e+04 6 -2.34312646e+04 1.75336584e+04 3.81981232e+03 7 5.40164600e+03 1.71675723e+03 -3.04934814e+03 8 -1.79727765e+03 1.67608086e+04 -2.01340963e+04 9 -7.05543531e+03 4.95069526e+03 -9.04277353e+02 10 -2.31775561e+03 -1.62810183e+03 -2.10987259e+03 11 9.95057947e+03 -1.24898968e+04 -9.94270952e+02 12 -1.14689898e+04 6.24143599e+03 -5.98561744e+02 13 4.26816722e+03 1.84072068e+03 1.68270512e+03 14 -4.45627847e+03 -2.74340150e+03 7.66538519e+02 15 2.54097402e+03 1.08249244e+04 -1.14101063e+04 16 -1.58038364e+04 4.87001228e+02 -2.06727696e+04 17 -7.37398329e+03 -1.01334498e+04 5.49581186e+03 18 5.48877790e+04 5.60825827e+03 3.61125017e+04 19 -1.04439076e+04 -8.63440781e+02 -3.84793214e+03 20 5.28739920e+03 6.38398709e+01 -7.22556419e+03 21 -3.67076016e+02 -1.40109205e+04 8.85167802e+03 22 1.40494720e+04 -4.73623987e+03 2.24173685e+04 23 3.39959796e+04 -3.03709285e+04 -1.24194034e+04 24 -2.57443952e+04 4.35740403e+04 4.74105278e+02 25 -8.37463992e+03 1.26311759e+04 1.79996648e+03 26 -4.12356616e+03 2.25258785e+04 -1.65487529e+04 27 -3.80570121e+03 -2.18596843e+04 2.31004781e+04 28 1.43407124e+04 1.20731259e+04 1.21107953e+03 29 -2.23670396e+04 -3.51206728e+04 -7.71532451e+03 30 7.42502777e+04 3.07917196e+04 -4.38708141e+04 31 -8.05236408e+03 -2.47740023e+04 1.43074660e+04 32 -4.28250886e+04 1.53187223e+04 5.51451095e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Te (Configuration in file "config-F-Te.xyz") ----------------------------------------------------------------------------------------------------- Energy = 23111.186786 Forces: 1 -2.04255834e+03 -2.56776922e+03 4.14691859e+01 2 4.49679925e+03 -1.65172519e+03 -9.27826059e+02 3 -1.95315292e+03 -3.26790571e+03 -1.66865908e+02 4 -1.78396448e+04 -2.99472888e+03 -1.71316311e+04 5 -2.62960775e+04 -2.65442965e+04 -4.03721421e+03 6 2.26546187e+04 2.39119007e+04 -7.64192150e+03 7 9.04499025e+03 -9.36291671e+02 4.85613550e+03 8 5.70835838e+01 4.06166659e+03 4.14448300e+03 9 -2.69991606e+03 4.23079442e+03 -2.80821605e+02 10 -5.56775540e+02 1.75280436e+02 -7.11087685e+02 11 1.37227085e+03 2.93503838e+03 -1.35296878e+03 12 -5.58963532e+02 4.74687274e+02 -3.21210606e+02 13 -4.45354406e+02 2.32648160e+03 -1.88653374e+03 14 1.77103471e+02 1.36760283e+02 -2.11113230e+02 15 4.78596254e+02 -1.99506166e+02 8.40364000e+01 16 2.77209022e+02 4.77506017e+02 9.41286145e+02 17 -6.21533817e+02 -9.20135902e+02 6.02671899e+02 18 1.69388138e+04 9.81137219e+01 1.84990312e+04 19 5.37177732e+01 -1.81658133e+03 1.09025254e+02 20 -1.21946425e+03 4.72159977e+02 4.09571668e+02 21 -2.30508811e+03 -1.14534513e+03 3.29807723e+03 22 6.07302571e+03 -3.24832939e+03 -4.16258330e+03 23 1.79091827e+02 -2.30824130e+02 1.74996637e+02 24 -3.25882870e+03 -3.49142714e+02 4.07996663e+03 25 -3.66361549e+03 -4.06767701e+03 -2.49186595e+03 26 2.09048706e+04 4.92113545e+02 -2.11965881e+04 27 -2.06722510e+03 -2.69575552e+03 1.79442516e+03 28 -2.05079521e+04 5.02221679e+03 2.26821999e+04 29 -2.15980194e+03 2.11397699e+03 -1.39916676e+03 30 1.30630711e+02 3.58124232e+03 -3.12785490e+03 31 7.89470568e+03 -4.38784892e+03 3.00162604e+03 32 -2.53757489e+03 6.51392439e+03 2.32825165e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Te (Configuration in file "config-T-Te.xyz") ----------------------------------------------------------------------------------------------------- Energy = 33895.3173189 Forces: 1 -7.48131502e+01 -3.13938910e+03 3.86017933e+03 2 1.75021368e+04 2.35636624e+03 2.10244283e+04 3 -1.95387761e+03 -2.85611712e+03 -1.21725524e+02 4 -1.75295726e+04 -3.14534846e+03 -1.70993151e+04 5 -2.58466334e+04 -2.64425251e+04 -3.09289857e+03 6 2.43305636e+04 2.41763247e+04 -5.29492944e+03 7 8.52039858e+03 -4.91147230e+02 4.78035069e+03 8 6.12418784e+01 4.05349547e+03 4.14113050e+03 9 -2.81373427e+03 4.24400656e+03 2.32750275e+02 10 -1.42094462e+03 -1.80422317e+03 2.85174581e+03 11 1.40578444e+03 2.94425022e+03 -1.35733714e+03 12 -1.08639697e+02 -2.23036528e+03 -2.84360975e+03 13 -3.74698781e+02 2.15044495e+03 -1.09990734e+03 14 8.01056056e+02 2.31032064e+02 3.72770272e+03 15 -2.39008317e+02 -4.41145704e+02 2.04156770e+02 16 2.69944305e+01 -1.04665955e+03 1.78872786e+02 17 -3.66998995e+03 6.94718041e+03 1.15091999e+03 18 1.69268765e+04 9.17912772e+01 1.85049771e+04 19 1.21900176e+03 -1.16825187e+03 -4.23796911e+03 20 -1.45284576e+04 5.16728371e+02 -2.12799651e+04 21 -5.29000200e+03 3.20031900e+03 2.88909472e+03 22 5.90176002e+03 -3.24578633e+03 -4.24874146e+03 23 -3.27935333e+03 2.82629732e+03 -1.49385034e+03 24 -5.39296932e+03 2.47571240e+02 9.31169168e+02 25 -5.97913375e+02 -4.50718016e+03 -3.91857295e+03 26 2.45992667e+04 -3.93401266e+03 -1.99327122e+04 27 -1.81871302e+03 -2.91606488e+03 1.04615544e+03 28 -1.78780272e+04 2.74867119e+03 2.33691972e+04 29 -2.15274282e+03 2.11988647e+03 -1.39231819e+03 30 1.76449057e+03 -1.55721058e+03 -3.68671477e+03 31 4.63137674e+03 -5.76134966e+03 2.42570634e+03 32 -2.72085699e+03 5.83241134e+03 -2.17970011e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Th (Configuration in file "config-F-Th.xyz") ----------------------------------------------------------------------------------------------------- Energy = 3549842.80637 Forces: 1 -1.08757147e+04 -1.01161942e+05 -5.51599804e+04 2 -5.06557863e+05 1.45046890e+05 -5.26164841e+05 3 -6.52920448e+05 -3.13216038e+05 -2.60197571e+05 4 -2.99185105e+04 7.33044188e+04 3.17048848e+04 5 -9.70019090e+05 -9.86511571e+05 -2.12857383e+06 6 1.83726298e+05 7.55386448e+04 -1.23599057e+05 7 1.41308033e+06 -4.84748743e+05 1.34649501e+06 8 2.93567937e+05 1.36630946e+06 1.05474281e+06 9 -3.03383076e+05 -1.84433087e+05 -1.19803669e+05 10 3.34115292e+05 2.04455462e+05 -2.71132178e+04 11 -1.21700666e+05 -3.44967499e+05 -2.97856271e+05 12 -1.40839984e+05 8.02054981e+04 2.94581627e+04 13 -1.21742050e+06 -1.00435431e+06 -6.57666788e+05 14 1.24229927e+06 2.15249524e+06 -1.69631683e+06 15 1.37854487e+06 -1.97363547e+06 1.74673759e+06 16 -1.31244463e+06 9.50883212e+05 5.14236681e+05 17 -8.17397986e+04 -1.09123816e+05 -9.77590611e+04 18 -2.64288807e+06 1.54330926e+06 -2.81132274e+06 19 -6.56405909e+05 -1.33066782e+06 6.62855714e+05 20 -5.93892536e+05 1.68588583e+05 4.49360233e+05 21 1.35427719e+06 -1.24697999e+06 -3.92593381e+05 22 4.18109348e+05 -2.16393382e+05 -2.42746391e+04 23 9.03679414e+04 -3.91718148e+04 5.38506289e+04 24 2.67030797e+06 7.29726051e+05 2.71431717e+06 25 -2.75730955e+05 -1.22683083e+05 -1.65382227e+05 26 -7.17699378e+04 5.62137446e+05 -1.01803660e+05 27 5.12339058e+05 -7.96794995e+05 3.07894476e+05 28 -6.72141730e+05 7.30959342e+05 2.47399796e+05 29 2.23488158e+04 1.86556409e+05 3.65376894e+04 30 -4.45982217e+03 4.21126272e+05 -4.62683911e+05 31 1.48733460e+05 -3.86640663e+05 4.55341745e+05 32 2.03291462e+05 2.50842036e+05 2.97339079e+05 MONOATOMIC STRUCTURE (pbc=True)-- Species = Th (Configuration in file "config-T-Th.xyz") ----------------------------------------------------------------------------------------------------- Energy = 4964805.28794 Forces: 1 2.48774694e+05 -4.68064402e+04 -2.13936857e+05 2 -8.28293284e+05 3.11072777e+05 1.52035347e+05 3 -6.52062117e+05 -2.87858944e+05 -2.66016678e+05 4 5.83623848e+04 2.18517504e+04 3.80964205e+04 5 -9.71062516e+05 -9.70635155e+05 -2.06430085e+06 6 1.92116441e+05 9.60999803e+04 -4.57441225e+04 7 1.16094767e+06 -4.44765225e+05 1.51518920e+06 8 2.92714072e+05 1.36656506e+06 1.05670970e+06 9 2.54675161e+06 -2.86491009e+06 1.33680983e+06 10 4.17994306e+05 1.81622738e+05 1.36350460e+05 11 -1.21542460e+05 -3.45057940e+05 -2.97776783e+05 12 3.43049151e+04 1.31946359e+05 8.39981048e+04 13 -1.26458526e+06 -1.07452070e+06 -4.74812881e+05 14 -1.88526431e+06 3.88835460e+06 -9.61834343e+05 15 1.09615664e+06 -2.02634167e+06 1.78881066e+06 16 -1.33276008e+06 8.90554004e+05 5.23659984e+05 17 -9.38736756e+03 -7.21600643e+04 -1.45938312e+05 18 -2.64318442e+06 1.54345971e+06 -2.81375118e+06 19 -7.27882583e+05 -1.16665197e+06 6.53946020e+05 20 -5.70894776e+05 1.71844377e+05 4.28676363e+05 21 1.36235310e+06 -1.13307921e+06 -4.40526720e+05 22 3.80704386e+05 -2.23986353e+05 -1.44485984e+04 23 3.77988731e+04 -1.64397064e+04 6.95879497e+04 24 2.92638220e+06 5.90788524e+05 1.97512147e+06 25 -4.16214810e+04 -1.69938285e+05 -3.46009383e+05 26 -8.15346670e+04 5.11718111e+05 -1.02785403e+05 27 5.16997384e+05 -8.06622525e+05 2.73514792e+05 28 -2.45892469e+03 1.86990870e+06 -1.54476205e+06 29 2.16876070e+04 1.86003721e+05 3.36972861e+04 30 -5.25725399e+04 3.85319804e+05 -4.86040909e+05 31 -3.65927704e+05 -6.14224596e+05 -6.61780454e+04 32 2.56988198e+05 1.16888658e+05 2.18659540e+05 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ti (Configuration in file "config-F-Ti.xyz") ----------------------------------------------------------------------------------------------------- Energy = 94117.3903197 Forces: 1 -2.60872505e+03 -5.04055867e+03 -5.03612767e+03 2 3.09082640e+04 -3.05902555e+04 -1.81005450e+04 3 4.18465060e+04 -1.15967942e+04 -2.06406256e+04 4 -3.16378133e+04 3.85841967e+03 3.01426371e+03 5 -4.87175113e+03 -1.65712866e+03 -4.23482686e+03 6 7.18946676e+03 5.06886874e+03 -1.32254708e+04 7 5.14602898e+03 -7.63823813e+03 9.81324051e+03 8 -7.11123981e+03 -8.51404747e+03 7.56883192e+03 9 -3.90000842e+04 3.53894883e+04 -8.85001479e+03 10 -2.60119371e+04 6.03705947e+03 -2.58582732e+04 11 2.38995571e+04 1.54652150e+04 8.22031784e+03 12 -1.41635361e+04 7.42288105e+03 -1.67068125e+04 13 -4.60858048e+04 -5.64877087e+04 -1.34205401e+04 14 5.60186380e+04 5.71627961e+04 -1.65370976e+03 15 6.76125052e+03 -2.55065617e+04 -1.94210849e+04 16 1.62825597e+04 1.00529737e+04 2.32772401e+04 17 -2.79762353e+04 -1.18876996e+04 2.34654998e+04 18 -6.65623855e+03 -1.00173774e+04 5.89140756e+03 19 1.20964710e+05 -9.97877928e+04 -9.98590646e+03 20 -1.21216261e+05 9.98547440e+04 1.53591055e+04 21 1.95761777e+03 -6.34156722e+03 -3.03978378e+03 22 7.65091111e+03 -2.12315987e+03 -6.99486997e+03 23 1.68890284e+04 -1.19884582e+04 2.13219632e+03 24 -2.05334959e+04 1.06930533e+04 1.03047245e+04 25 -9.93555306e+03 -3.15576308e+03 5.73145116e+03 26 1.21191971e+04 9.43548040e+03 8.47669923e+03 27 2.55741975e+02 -9.02569297e+03 1.19314755e+04 28 -1.90396318e+03 1.41023433e+03 1.05525414e+03 29 1.12542802e+04 7.96205494e+03 3.52922275e+03 30 -2.47551123e+03 2.61350363e+04 2.19309996e+04 31 2.41936878e+03 4.28410474e+03 4.60798790e+03 32 6.25022960e+02 1.12639399e+03 8.58673235e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ti (Configuration in file "config-T-Ti.xyz") ----------------------------------------------------------------------------------------------------- Energy = 121535.461773 Forces: 1 -8.07311902e+02 -4.56001701e+03 -5.79365965e+03 2 3.32576024e+04 -2.89201489e+04 -1.37102215e+04 3 4.67503790e+04 -2.25142446e+03 -2.10246267e+04 4 -3.10452759e+04 3.88444351e+03 3.16640426e+03 5 -3.56608223e+03 5.66065778e+03 -5.67578936e+03 6 6.63027947e+03 6.06621649e+03 -1.09827809e+04 7 3.42669377e+03 -6.46673794e+03 1.08333153e+04 8 -7.10816725e+03 -8.51603111e+03 7.56571495e+03 9 -3.85332588e+04 3.52975808e+04 -8.72507800e+03 10 -2.86137646e+04 2.96000370e+03 -2.46393511e+04 11 2.39470501e+04 1.54582513e+04 8.21267168e+03 12 -1.19511457e+04 -7.22824669e+04 -8.78105760e+04 13 -4.61139864e+04 -5.70344480e+04 -1.25578619e+04 14 5.79032741e+04 5.45019854e+04 -4.36370287e+02 15 -1.49654801e+04 -2.33506803e+04 -3.58680258e+04 16 1.61021631e+04 6.36521695e+03 2.46267245e+04 17 -3.70465652e+04 6.64260785e+04 9.31519967e+04 18 -6.65975009e+03 -1.00210739e+04 5.89052265e+03 19 1.21479556e+05 -9.88929472e+04 -1.02628347e+04 20 -1.13961972e+05 1.02859664e+05 1.06237836e+04 21 2.12254665e+03 -4.93391209e+03 -2.34862421e+03 22 7.27111045e+03 -2.33607932e+03 -6.96240832e+03 23 6.59790462e+03 -1.57205416e+04 9.50567948e+02 24 -2.10379661e+04 1.07544646e+04 9.07171092e+03 25 1.35323687e+04 -6.94511066e+03 2.17960435e+04 26 1.67847824e+04 2.63753230e+03 9.20512571e+03 27 3.86766451e+02 -8.76113247e+03 1.07276624e+04 28 -1.19532514e+03 -1.17156560e+03 2.74412053e+03 29 1.12554574e+04 7.96469288e+03 3.53248706e+03 30 -6.78732837e+03 2.65359899e+04 2.22057683e+04 31 1.48744744e+03 4.04589167e+03 4.83361137e+03 32 4.57997797e+02 7.45647313e+02 -2.34002304e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Tl (Configuration in file "config-F-Tl.xyz") ----------------------------------------------------------------------------------------------------- Energy = 8583.69563087 Forces: 1 -7.35589147e+02 -2.34441435e+02 -7.11938506e+02 2 4.83532500e+03 -4.70859876e+03 -8.49797266e+02 3 1.85920439e+03 -2.03550782e+03 3.79482202e+02 4 -2.14033666e+03 3.29427352e+03 -2.16229771e+03 5 -4.39939729e+02 -4.88718713e+02 -3.46734211e+02 6 2.19426956e+03 -2.25177549e+03 -2.75034475e+03 7 4.28957661e+02 -4.47938027e+03 -2.89772213e+03 8 -2.56058272e+03 4.06693978e+02 1.62034317e+03 9 -5.06517365e+03 4.68822293e+03 -1.44868360e+03 10 -5.35670898e+02 9.45231354e+00 -9.19622640e+02 11 8.87602756e+02 1.82474437e+03 1.14620816e+03 12 -4.01156915e+02 3.41206036e+02 -2.20552087e+02 13 -2.11873607e+03 1.96391061e+03 -1.72253226e+03 14 8.50159467e+01 1.09178019e+03 -8.81330351e+02 15 1.75439201e+03 1.24877457e+03 2.38163421e+03 16 7.67500970e+02 1.49258887e+02 6.56869602e+02 17 -1.24379019e+03 -3.24146502e+03 2.59085821e+03 18 -1.59603187e+03 1.71389241e+03 -5.74954756e+02 19 -6.94790165e+02 -5.14608025e+02 8.92255796e+02 20 -7.13057960e+02 -5.86520643e+02 1.99330210e+02 21 2.48672790e+03 -2.19881862e+03 -3.85938357e+02 22 1.52706092e+03 3.21641280e+03 3.12695039e+03 23 1.61200694e+02 -6.02155546e+02 1.10290463e+03 24 9.81528283e+02 -6.11790115e+02 1.17780737e+03 25 -4.07909728e+02 -4.03194305e+02 -7.63157073e+01 26 1.26198541e+03 5.54943318e+02 -8.14319408e+02 27 -4.38730606e+02 5.65480956e+02 8.37577994e+02 28 -1.09079404e+03 3.51993300e+02 9.25346494e+02 29 -1.50833133e+02 -1.44356478e+03 -3.40411629e+03 30 2.56352359e+02 2.55199243e+02 -8.05434862e+01 31 2.34890422e+03 -1.92907078e+03 7.27105276e+02 32 -1.50290461e+03 4.05337089e+03 2.48306979e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Tl (Configuration in file "config-T-Tl.xyz") ----------------------------------------------------------------------------------------------------- Energy = 10587.9192844 Forces: 1 -7.89175856e+02 2.48670314e+01 -5.30361434e+02 2 4.95867809e+03 -4.81787712e+03 -4.39761574e+02 3 1.86264916e+03 -1.40358519e+03 5.58464959e+02 4 -1.89528609e+03 3.28201926e+03 -2.22181547e+03 5 -4.02211276e+02 -1.61379276e+02 -5.14240798e+02 6 2.12143015e+03 -2.27463126e+03 -2.59555085e+03 7 2.93754383e+02 -4.17952298e+03 -3.18416514e+03 8 -2.55823760e+03 4.05547355e+02 1.61876035e+03 9 -5.16452832e+03 5.84306058e+03 6.17364691e+02 10 -3.26591397e+02 -6.55891976e+02 -9.81488010e+02 11 8.86234217e+02 1.82558960e+03 1.14443963e+03 12 -2.94493730e+02 -6.12007879e+01 -3.51392688e+02 13 -2.41410208e+03 1.84921524e+03 -1.15327671e+03 14 2.06181272e+02 1.80424336e+03 9.88672863e+01 15 1.35147624e+03 1.24425418e+03 2.24044124e+03 16 6.82960044e+02 -2.54725494e+02 9.07800087e+02 17 5.50198260e+02 -3.83961686e+03 2.65287206e+03 18 -1.59785030e+03 1.71176591e+03 -5.73292012e+02 19 -4.53851723e+02 3.64265056e+02 1.36633690e+03 20 -6.46464383e+02 -1.85888688e+03 -1.95109250e+03 21 2.41090146e+03 -2.08949911e+03 -3.61260824e+02 22 -1.82065218e+02 4.15429603e+03 3.27536160e+03 23 -1.02567189e+02 -4.53016856e+02 9.73425200e+02 24 9.76826815e+02 -6.35736111e+02 1.07881574e+03 25 -1.27852977e+02 -4.02190253e+02 1.63184574e+02 26 1.11947790e+03 -2.96826986e+02 -1.41201855e+03 27 -1.06541213e+02 6.82307285e+02 3.49612927e+02 28 -2.03014803e+02 8.31631414e+01 1.52849045e+03 29 -1.54398031e+02 -1.44137372e+03 -3.40109878e+03 30 -6.74103430e+02 6.35922568e+01 -6.01140699e+02 31 2.30975828e+03 -2.55025568e+03 -5.38484246e+02 32 -1.63719064e+03 4.03803024e+03 2.23620260e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Tm (Configuration in file "config-F-Tm.xyz") ----------------------------------------------------------------------------------------------------- Energy = 149085.591303 Forces: 1 -3.13356916e+03 -1.08831838e+03 -2.15838735e+03 2 -3.45157434e+04 2.57589964e+04 -1.09181827e+04 3 -1.30364711e+04 -4.10258111e+03 -1.10687548e+04 4 -9.33074902e+02 -8.90141012e+04 -6.93267993e+04 5 -2.26052377e+04 -8.32183422e+04 -1.25885094e+04 6 7.41751145e+04 3.81284094e+04 -1.35689244e+04 7 4.41852021e+03 -1.42892470e+04 -9.99842304e+03 8 -1.22568313e+04 -1.85392160e+04 2.68954794e+04 9 -9.07729642e+03 2.81213547e+03 -1.14185302e+04 10 3.36156493e+02 8.09495902e+03 -6.24632747e+03 11 7.95549276e+03 1.81069741e+04 6.07413868e+03 12 -2.56840844e+04 6.89111122e+03 -2.13774253e+04 13 -1.71854031e+03 1.83035693e+04 -1.69204153e+04 14 7.25499001e+03 3.01209208e+03 -4.98345887e+03 15 1.90644445e+04 2.06784051e+04 -1.95982803e+04 16 -9.31887807e+03 5.88379259e+03 -2.83948666e+03 17 -2.08894982e+04 -8.00409501e+03 -1.15301690e+04 18 -3.12551181e+04 6.87232443e+04 -7.41410075e+04 19 1.05480814e+04 -6.52420384e+04 7.29027405e+04 20 -5.08831701e+03 -2.69311602e+02 5.51603952e+03 21 2.42342752e+04 -1.63450555e+04 7.47890825e+03 22 3.93561692e+03 -1.08122496e+04 2.72561432e+04 23 9.80181777e+02 -1.42032695e+03 1.20152727e+03 24 2.82861140e+04 5.41105847e+03 2.80106491e+04 25 -2.10345690e+04 6.76481826e+04 8.20381178e+04 26 2.63768357e+04 5.84636536e+03 1.37045272e+04 27 6.41104994e+03 -4.12678498e+03 6.42354739e+03 28 -7.90396219e+03 7.03759511e+03 3.08692255e+03 29 -5.03130925e+04 -3.12063212e+04 -1.29519079e+04 30 5.32796877e+04 7.50742710e+04 -4.49816571e+04 31 4.31267334e+04 -7.99928631e+04 6.17752348e+04 32 -4.16190107e+04 5.02596908e+04 1.42526709e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Tm (Configuration in file "config-T-Tm.xyz") ----------------------------------------------------------------------------------------------------- Energy = 240549.562394 Forces: 1 4.08601124e+04 2.89399119e+04 -1.18187214e+04 2 -5.03833508e+04 2.50462442e+04 2.55726501e+04 3 -1.66253663e+04 2.47822947e+03 -1.17695126e+04 4 2.43805657e+04 -1.00867341e+05 -7.24711262e+04 5 -2.29882652e+04 -8.48323557e+04 7.42413583e+03 6 6.83485986e+04 4.52168460e+04 -9.37568215e+02 7 1.37248261e+04 2.44334131e+04 1.31639965e+04 8 -1.22941459e+04 -1.85250635e+04 2.69510767e+04 9 -2.28797082e+03 2.25378965e+04 4.89524781e+03 10 1.10864795e+04 2.51903850e+04 3.54866349e+04 11 8.02737561e+03 1.80837029e+04 6.15748248e+03 12 -1.21566316e+04 5.37006262e+03 -2.08221830e+04 13 -1.56670306e+04 1.33188872e+04 1.37961248e+04 14 -1.93887377e+04 -3.21162899e+04 -9.00102434e+03 15 -3.13405730e+04 3.08694215e+04 -3.54408511e+04 16 -2.62669335e+04 -5.02643277e+04 -2.45679993e+04 17 -1.52266896e+04 1.03141975e+04 -2.42864514e+04 18 -3.12680402e+04 6.87521017e+04 -7.44057382e+04 19 4.12212369e+03 -6.58581288e+04 6.27182913e+04 20 -1.70126806e+03 -1.77294381e+04 -2.35560073e+04 21 1.68585944e+04 8.43842285e+03 2.76226295e+04 22 -1.07161685e+04 -1.67753256e+04 3.05585413e+04 23 8.52418084e+02 -1.36410633e+03 -1.10567049e+04 24 4.48818101e+04 1.44576253e+04 -1.32528421e+04 25 1.00883536e+04 6.96967091e+04 1.05770043e+05 26 2.71216600e+04 -3.22242087e+03 1.27504737e+04 27 7.62726766e+03 -2.47382778e+04 -2.58096761e+04 28 -1.48843761e+04 -6.07403120e+03 -2.17870567e+03 29 -5.03858684e+04 -3.12413235e+04 -1.29730789e+04 30 4.53456295e+04 7.39378145e+04 -4.13272329e+04 31 5.52988716e+04 -7.85076207e+04 3.63474299e+04 32 -4.50432703e+04 4.50341798e+04 6.46066588e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = U (Configuration in file "config-F-U.xyz") ----------------------------------------------------------------------------------------------------- Energy = 426878.313502 Forces: 1 -1.72800504e+05 -2.16413550e+05 -5.24843311e+04 2 2.01139918e+05 1.54682511e+05 -4.14777390e+04 3 -9.02097172e+04 -1.71028097e+04 5.02129029e+04 4 -3.64504968e+04 1.17638058e+04 8.10356161e+04 5 6.98819130e+04 -2.22459239e+04 -6.78848912e+04 6 4.83192036e+04 -2.93021364e+04 -3.65493975e+04 7 9.65782602e+04 -4.77115166e+04 -1.27474748e+05 8 1.78829713e+03 -3.84781296e+04 5.45714580e+04 9 -2.94207492e+04 4.08037787e+04 -2.76158534e+04 10 -7.64522702e+02 1.15007495e+04 -2.29313386e+04 11 -3.79674224e+04 -6.71517757e+04 -9.75916347e+04 12 -2.73621990e+04 1.79759383e+04 2.72519105e+03 13 -3.65894384e+04 5.33071803e+04 -7.61042851e+04 14 1.71910558e+05 8.53422200e+04 -1.91434497e+05 15 4.85331351e+04 -7.43578109e+04 7.32149980e+04 16 -1.51705468e+05 3.59055498e+04 1.29559090e+05 17 -5.92746671e+03 -1.73294846e+05 -1.61845073e+05 18 6.49814709e+04 -6.51313577e+04 -4.62384899e+04 19 -2.11539736e+05 -2.38608685e+05 -1.49256547e+04 20 -4.98962319e+04 1.45523490e+05 1.86515068e+05 21 -7.49300541e+04 -3.97196218e+04 5.27457128e+04 22 2.23224721e+04 9.55155401e+04 5.98777768e+04 23 7.62954797e+03 -3.01222250e+04 2.59838295e+04 24 2.33422477e+05 2.01455850e+05 5.50594051e+04 25 -7.43913017e+04 4.06060033e+04 -2.12492847e+04 26 -7.69794761e+04 1.57504285e+05 8.93044441e+04 27 4.34713076e+03 2.11257127e+04 4.44955279e+04 28 -1.29462159e+04 3.08919918e+04 2.51887407e+04 29 8.30577729e+04 -6.53090434e+04 1.36166293e+04 30 1.03191044e+04 1.00531212e+04 8.65254084e+02 31 2.71178239e+04 -3.89250547e+03 3.10112763e+04 32 -1.46808589e+03 1.48842085e+04 9.82429787e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = U (Configuration in file "config-T-U.xyz") ----------------------------------------------------------------------------------------------------- Energy = 550775.468425 Forces: 1 -1.72955377e+05 -2.15022163e+05 -4.48619922e+04 2 1.97108583e+05 1.40999734e+05 -1.69525272e+04 3 -1.09485647e+05 4.84668500e+04 7.13308780e+04 4 -1.37076711e+03 3.66223110e+04 7.21033777e+04 5 5.57577742e+03 1.70037935e+05 -1.42286330e+05 6 5.15668919e+04 -3.83836650e+04 -1.55172331e+04 7 5.07994957e+04 -6.38925362e+04 -1.29824369e+05 8 1.74721780e+03 -3.84118125e+04 5.46919389e+04 9 -2.19813254e+04 3.55770853e+04 -2.03907457e+04 10 -8.59709339e+03 -1.94482501e+04 -2.23978787e+04 11 -3.79645355e+04 -6.72333695e+04 -9.75238403e+04 12 -1.52622819e+04 1.18690259e+04 -6.33363408e+03 13 -2.80190776e+04 5.34989924e+04 -3.91639622e+04 14 2.50161571e+05 -9.60186712e+03 -1.83381313e+05 15 3.85928555e+04 -7.38608576e+04 7.65517404e+04 16 -1.36159964e+05 -1.04766288e+05 1.96943184e+05 17 2.42670958e+04 -1.76358308e+05 -1.51599610e+05 18 6.50579494e+04 -6.51070524e+04 -4.62986075e+04 19 -2.19001380e+05 -2.24186066e+05 -2.22130199e+04 20 -1.46562067e+04 1.52311709e+05 1.96331933e+05 21 -7.52711824e+04 -1.88778885e+04 6.38855865e+04 22 -2.55390014e+04 1.03052378e+05 3.99849191e+04 23 6.39454966e+03 -2.40004664e+04 2.72773959e+04 24 2.28050824e+05 1.98923061e+05 4.29861118e+04 25 -6.75665587e+04 3.70009576e+04 -2.10110157e+04 26 -7.84324147e+04 1.51522261e+05 9.08421910e+04 27 -7.88716675e+03 3.34871619e+04 2.67685387e+03 28 -2.01529811e+04 3.11041192e+04 5.89479978e+03 29 8.30135644e+04 -6.54368667e+04 1.35865176e+04 30 -3.40975079e+03 -2.26872419e+03 5.21618376e+03 31 3.30558750e+04 8.97721472e+03 5.05171123e+03 32 8.32046057e+03 -6.59461372e+03 -5.59924297e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = V (Configuration in file "config-F-V.xyz") ----------------------------------------------------------------------------------------------------- Energy = 99567.9724006 Forces: 1 -5.25914285e+02 -9.70951660e+02 -6.18804495e+02 2 1.95012246e+04 -2.34681366e+04 -4.74470971e+03 3 -4.40185361e+04 -1.94037145e+04 -3.88076598e+04 4 -1.91506669e+04 -4.61031860e+03 -4.72588533e+03 5 -1.22636716e+04 -6.22733830e+04 -7.33465640e+04 6 2.21204247e+03 1.34382408e+03 -2.38733458e+03 7 2.82965724e+04 -7.61893660e+03 1.87415832e+04 8 -6.09028402e+03 7.05309069e+04 4.34015063e+04 9 -2.02624833e+04 1.99323288e+04 -8.70645883e+03 10 -6.27724139e+03 1.05630022e+04 -4.49161484e+03 11 1.11404677e+04 2.66114856e+04 -8.79604810e+03 12 -2.19191028e+03 5.27911535e+03 -4.89984843e+03 13 4.88924469e+02 -2.61829234e+04 -2.44966267e+04 14 5.65442856e+03 3.76943500e+03 -2.79545298e+03 15 3.27019544e+03 -9.45930595e+02 1.63544695e+03 16 -1.58245304e+03 2.49282785e+04 1.63128735e+04 17 -3.08313829e+03 -1.06064580e+04 6.09550151e+03 18 -1.17408591e+04 3.44389653e+03 1.90410409e+04 19 -1.03177648e+04 -8.58461765e+03 4.32812214e+03 20 -1.38033535e+03 1.56676944e+03 3.17728202e+03 21 5.32876430e+04 -8.04069111e+03 3.49856529e+04 22 6.38303294e+03 5.59727472e+03 -3.86055341e+03 23 3.20040640e+03 -5.51351185e+03 4.55647035e+03 24 1.90667327e+03 8.31688513e+03 7.16459068e+03 25 -2.16093808e+04 -2.69828394e+04 -2.32226473e+04 26 2.23480430e+04 6.51414003e+04 -6.62968976e+04 27 5.08065025e+04 -1.02819639e+05 6.91150549e+04 28 -6.12643349e+04 6.42399949e+04 2.99453571e+04 29 3.60078109e+03 -1.95970717e+04 -1.14945254e+04 30 6.61864710e+03 2.84362294e+03 2.83120502e+03 31 3.78124475e+03 -4.97742955e+02 3.26198933e+03 32 -7.37855639e+02 1.40086464e+04 1.90979547e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = V (Configuration in file "config-T-V.xyz") ----------------------------------------------------------------------------------------------------- Energy = 124829.661199 Forces: 1 1.06375703e+04 -2.17927725e+00 -7.35570221e+03 2 1.94188436e+04 -2.33461799e+04 -4.13316944e+03 3 -4.73345440e+04 -1.40509045e+04 -3.92948814e+04 4 -1.66024148e+04 -5.61190063e+03 -4.25800669e+03 5 -1.27143352e+04 -6.19411618e+04 -7.17456512e+04 6 3.09511582e+02 -3.93730033e+03 1.42086931e+04 7 1.44615517e+04 -4.73379659e+03 2.13493775e+04 8 -6.07978178e+03 7.05234252e+04 4.34010002e+04 9 -2.19737330e+04 1.84900951e+04 -2.33322045e+03 10 -7.76176482e+03 1.13054293e+04 7.45306751e+02 11 1.11365952e+04 2.66178426e+04 -8.80321856e+03 12 2.28599600e+03 2.95782780e+03 -5.52969729e+03 13 3.42654953e+02 -2.76115496e+04 -2.10417617e+04 14 7.26853540e+03 1.60760230e+03 1.07829993e+03 15 -2.75883968e+02 -8.21694790e+02 1.05563045e+03 16 1.72308287e+03 1.84868256e+04 1.60620056e+04 17 2.63506093e+04 -2.23531618e+04 -7.85800795e+02 18 -1.17470775e+04 3.43391253e+03 1.90479120e+04 19 -1.02088091e+04 -5.48490974e+03 5.17709024e+03 20 2.81205234e+04 1.62976188e+04 -1.29769646e+03 21 5.30466068e+04 -6.40135139e+03 3.56855222e+04 22 -2.32980192e+04 1.97980563e+04 2.37423379e+03 23 -1.89781262e+04 -2.23774166e+04 2.67494835e+03 24 1.50328520e+03 8.60247163e+03 5.34537744e+03 25 -1.87810724e+04 -2.87537448e+04 -2.24799087e+04 26 2.18821919e+04 6.20943889e+04 -6.70047040e+04 27 5.33116293e+04 -1.02731679e+05 6.16807659e+04 28 -6.09812448e+04 6.42554307e+04 2.86411131e+04 29 3.60242311e+03 -1.95911497e+04 -1.14835226e+04 30 1.19029750e+03 2.45897047e+03 6.33040398e+03 31 2.22044379e+02 8.61801608e+03 -8.14199924e+03 32 -7.71455475e+01 1.42021667e+04 1.08312602e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = W (Configuration in file "config-F-W.xyz") ----------------------------------------------------------------------------------------------------- Energy = 431589.072088 Forces: 1 -4.74714629e+03 -3.40159375e+03 -5.68266222e+03 2 -1.72421183e+05 2.29441010e+04 -2.40470551e+05 3 1.15486685e+05 -1.70487236e+05 9.94455874e+03 4 -1.64126157e+05 4.63479581e+04 1.88184429e+04 5 9.92609505e+03 -2.33096089e+04 -1.22292836e+04 6 1.94814419e+05 -1.42344983e+05 -1.59587294e+04 7 1.34524210e+04 -7.78448458e+03 -4.32937164e+03 8 2.01904140e+05 1.08986926e+04 1.92167345e+05 9 -6.04542072e+04 1.79294671e+04 -6.51446849e+04 10 -4.52250952e+03 5.81873864e+04 -7.80060788e+04 11 8.15406428e+04 -6.57273766e+04 -1.77456763e+04 12 -4.32694717e+04 3.46238920e+04 7.73474343e+03 13 -1.86872265e+05 1.42354307e+05 -2.03448644e+04 14 4.60403587e+04 2.85825802e+03 -4.00229502e+04 15 7.43931365e+03 5.35510383e+04 -3.58294521e+04 16 -3.43343585e+04 8.46975118e+03 1.97429651e+04 17 -3.52368570e+04 -3.14430087e+04 -1.71567503e+04 18 3.05782758e+04 -2.60936504e+05 -4.24526285e+04 19 3.13242456e+04 -1.23145875e+04 2.66317941e+04 20 -6.31331387e+04 -8.10145451e+04 1.32458309e+05 21 1.14788795e+03 -1.11492137e+04 9.50930673e+03 22 1.21705452e+04 -4.53489744e+04 5.53548596e+04 23 1.53203476e+03 -2.11807152e+03 2.65858883e+03 24 -2.14956564e+03 -3.95011538e+05 4.09205233e+05 25 -2.31356150e+05 2.58040941e+05 -5.55028932e+04 26 1.11039026e+04 5.68383549e+04 6.58316413e+04 27 -6.96580162e+03 1.84175736e+04 2.51272747e+04 28 -4.58371427e+03 4.57667250e+03 6.26358456e+02 29 2.31839737e+05 4.98499842e+05 -3.46550210e+05 30 1.04491198e+04 8.00093979e+03 4.13069900e+03 31 1.48028015e+04 -2.59541535e+03 1.12434559e+04 32 -1.38010023e+03 1.24479656e+04 6.24121131e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = W (Configuration in file "config-T-W.xyz") ----------------------------------------------------------------------------------------------------- Energy = 541866.287197 Forces: 1 9.73715883e+01 6.29263017e+03 9.22697334e+03 2 -1.72931478e+05 2.09192859e+04 -2.35817750e+05 3 1.16101329e+05 -1.66097336e+05 8.91933006e+03 4 -1.04414315e+05 2.92715956e+04 -9.32283843e+03 5 3.98380090e+03 -2.26831506e+03 -7.31445021e+03 6 1.65934238e+05 -2.00151609e+05 2.95806034e+04 7 1.41055380e+04 1.17148207e+04 1.21451471e+03 8 2.01921073e+05 1.08964861e+04 1.92155987e+05 9 -2.16514288e+04 2.69676260e+04 -6.25498783e+04 10 2.19814979e+03 5.88615703e+04 -5.41744631e+04 11 8.15576200e+04 -6.56963038e+04 -1.76481087e+04 12 -1.57113679e+04 2.86976153e+04 -1.21744418e+04 13 -1.93713364e+05 1.61674719e+05 5.83113958e+04 14 4.61660176e+04 -7.38039382e+03 -2.93643885e+04 15 -3.10911734e+04 6.80956475e+04 -3.15540425e+04 16 -3.83654870e+04 -1.74771807e+04 2.47775136e+04 17 -1.12738156e+04 -2.73862224e+04 -2.58661229e+04 18 3.05854884e+04 -2.60944150e+05 -4.24273266e+04 19 3.63404287e+04 -8.34014561e+03 1.57819890e+04 20 -2.22751170e+04 -7.84807966e+04 1.55759051e+05 21 1.08719910e+04 1.32750355e+04 1.44400441e+04 22 -7.84890059e+04 -3.56703751e+04 5.92480479e+04 23 -1.44759025e+04 1.41682017e+04 3.26329226e+02 24 -1.35098151e+04 -4.28433624e+05 3.57585880e+05 25 -2.20238889e+05 2.62137363e+05 -5.31084073e+04 26 -2.13806811e+02 3.68249355e+04 6.49846233e+04 27 -9.27893690e+03 1.36179019e+04 5.31314770e+03 28 1.64645057e+04 4.81619639e+03 -8.87171882e+03 29 2.31811016e+05 4.98523017e+05 -3.47119319e+05 30 -1.90289916e+04 -9.16498021e+02 1.67685531e+04 31 2.04761544e+04 3.22073850e+04 -6.45788718e+04 32 -1.19518276e+04 2.80918654e+02 -1.25018543e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = Xe (Configuration in file "config-F-Xe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 168.815537846 Forces: 1 -2.96854470e+00 -6.46833861e+00 -6.67708922e+00 2 -5.57776356e+01 1.35468522e+01 -3.52411096e+01 3 -9.24511028e+01 -3.16176557e+01 4.07706606e+01 4 -4.26199319e+00 -9.36933764e+00 2.05929252e+01 5 7.21336886e+01 -3.13719404e+01 -9.79532220e+01 6 8.81372884e+00 -2.93470518e+00 -1.70437641e+01 7 1.71378123e+01 -9.18301624e+00 7.71591780e+00 8 2.76261763e+01 3.31503029e+01 6.01721014e+01 9 -4.16483616e+00 1.24630495e+01 -1.53036472e+01 10 -2.06760483e+00 3.44765158e+00 -4.56499665e+00 11 4.03802293e+00 -4.97559902e+01 -7.36306293e+01 12 -7.24234948e+00 1.81914193e+01 -1.25944701e+01 13 8.50216294e+00 1.25709133e+01 -9.28286500e+00 14 9.53320093e+00 1.06998540e+01 -1.11244643e+01 15 9.46056366e+00 -1.76015942e+00 1.39083402e+01 16 5.79946301e+00 2.13802281e+01 -3.76696768e-01 17 -3.96532693e+01 -2.88324295e+01 -5.73425607e+01 18 1.43546728e+01 -9.61500799e+01 -1.50907862e+02 19 1.14379842e+02 -6.92151185e+01 4.03532764e+01 20 -9.97207549e+01 6.59295450e+01 3.53602351e+01 21 1.78408480e+01 -4.55761400e+00 3.02271818e+01 22 5.33155520e+00 -1.23496382e+00 2.22111029e+00 23 5.99009401e-01 -9.72869843e-01 5.38357474e-01 24 1.05207346e+01 -4.04502291e+00 5.83738051e+00 25 -4.35879910e+01 -2.31287244e+01 1.35045798e+01 26 3.02981615e+00 6.71766544e+01 5.58525849e+00 27 3.17010047e+00 1.03117593e+02 1.44900187e+02 28 -3.04725567e+01 9.87648116e+00 2.99361176e+01 29 2.11094879e+01 -3.63737510e+01 -2.68276827e+01 30 7.84146746e+00 1.68991296e+01 -1.31935146e+01 31 1.08162075e+01 -1.37240720e+01 2.25891902e+01 32 1.03300772e+01 3.22461153e+01 5.78517544e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Xe (Configuration in file "config-T-Xe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 231.665334036 Forces: 1 6.10807295e+00 -4.05755731e+01 4.44474954e+01 2 -5.93496056e+01 1.29545458e+01 -2.70324729e+01 3 -9.06825560e+01 -1.73922099e+00 5.91075080e+01 4 1.81193324e+00 -9.72237333e+00 2.18500104e+01 5 7.10869522e+01 -3.03104335e+01 -9.50608240e+01 6 -2.00930528e+01 -1.84970420e+01 -1.02884108e+01 7 3.02995345e+00 1.28574116e+01 1.54193833e+01 8 2.77032791e+01 3.30878035e+01 6.01158845e+01 9 3.18323169e+01 2.92310628e+01 -1.49194971e+01 10 -8.79437228e+00 -2.01384895e+01 -1.92183397e+01 11 3.99270782e+00 -4.97587779e+01 -7.36492954e+01 12 6.64921018e+01 1.52807242e+01 5.86266432e+01 13 8.65982922e+00 2.22963446e+01 3.25956498e+01 14 -5.04571902e+01 -7.95974225e+00 -9.24026180e+01 15 -3.97565122e+00 -5.06173391e-01 2.13080273e+01 16 1.17114720e+01 5.34630672e+00 -4.03708024e+00 17 -3.70410534e+01 -2.27586142e+01 -5.74576189e+01 18 1.42748435e+01 -9.61876396e+01 -1.50815906e+02 19 1.18634210e+02 -6.74554353e+01 3.49019039e+01 20 -9.39923942e+01 9.71522338e+01 -1.37941425e+01 21 1.90610183e+01 4.95246501e+00 3.41761193e+01 22 2.35426203e+00 -4.66597280e-01 1.39072564e+00 23 -6.23774119e+00 1.55687528e+00 -2.75507156e+00 24 1.22999927e+01 -2.63310174e+01 -2.55096034e+01 25 -3.48000232e+01 -2.87302744e+01 1.15480552e+01 26 1.51637090e+00 6.21184552e+01 6.49822600e+00 27 -8.12336968e-01 1.02946023e+02 1.37130263e+02 28 -2.13538650e+01 6.90882669e+00 3.39279585e+01 29 2.12037329e+01 -3.63293442e+01 -2.68864339e+01 30 -1.29979203e+01 1.58296329e+01 -1.34149206e+01 31 8.72683863e+00 -1.13421138e+01 1.19149340e+01 32 1.00878744e+01 4.62901510e+01 4.22834482e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Y (Configuration in file "config-F-Y.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1957847.41228 Forces: 1 -2.38337503e+04 -7.84825343e+04 -7.83937276e+04 2 -5.07893819e+04 -1.25994013e+05 -9.73284287e+04 3 -1.05884212e+06 2.90922893e+05 -1.28467570e+06 4 -1.59203493e+05 2.43580131e+05 -1.70251139e+05 5 8.25623959e+03 -2.55951627e+04 -1.37188220e+04 6 2.35704809e+05 -1.05657682e+05 -4.03564472e+05 7 2.17172060e+04 -4.52180854e+04 2.40238573e+04 8 -2.31623447e+04 -2.18071337e+06 -2.81317854e+06 9 -4.70850537e+05 -2.81318046e+05 -6.28854791e+05 10 4.02138544e+05 1.68954416e+05 -3.17326325e+05 11 4.25846262e+05 -7.93682332e+04 4.51999633e+05 12 -4.34908962e+05 3.06313143e+05 5.51219198e+05 13 7.57977021e+04 9.19058658e+04 -9.79925232e+04 14 4.82079353e+04 9.85061940e+04 -1.35627318e+05 15 2.28702851e+05 8.05817767e+04 5.80048090e+04 16 -3.76858946e+04 5.90047149e+04 5.66378620e+04 17 -7.40766909e+04 -2.95254462e+05 2.86123207e+05 18 5.98856316e+05 -2.21033641e+05 -1.00340135e+06 19 -5.28057290e+04 -6.16803716e+04 7.08975263e+04 20 -6.71200574e+05 -3.21991414e+05 6.61874362e+05 21 1.20544910e+06 -4.62322154e+05 9.96155228e+05 22 1.72673181e+05 -9.53574160e+04 -6.33162613e+04 23 2.66680332e+04 -3.49674124e+04 2.06174008e+04 24 -1.79529901e+05 -8.67971529e+04 1.35950630e+05 25 -9.35927516e+04 -5.33504768e+04 -1.15453849e+05 26 -1.06627240e+06 2.59055962e+05 -1.15544562e+06 27 1.65584263e+05 4.19034083e+05 5.16570878e+05 28 -9.72184075e+04 1.87822914e+05 1.12364794e+05 29 -4.64514001e+05 2.21227671e+06 3.08294080e+06 30 4.13447383e+04 4.63897474e+04 1.58459768e+04 31 1.80864427e+05 2.46387609e+05 2.27007617e+05 32 1.12067533e+06 -1.55634527e+05 1.11029509e+06 MONOATOMIC STRUCTURE (pbc=True)-- Species = Y (Configuration in file "config-T-Y.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2379213.45092 Forces: 1 9.54705171e+03 4.30595465e+04 -1.54195575e+05 2 -4.33530958e+04 -1.23227680e+05 -6.79501400e+04 3 -1.05819117e+06 2.98860444e+05 -1.28279903e+06 4 8.95498413e+03 3.18828025e+05 -2.08939088e+05 5 9.60007481e+04 6.74501342e+04 5.81048413e+04 6 2.33081163e+05 -1.36621949e+05 -3.46587964e+05 7 -1.76749174e+05 -1.17575095e+05 6.56863954e+04 8 -2.43265774e+04 -2.18059915e+06 -2.81325129e+06 9 -3.78322143e+05 -3.09026394e+05 -6.48731373e+05 10 4.32477214e+05 5.75717570e+04 -3.07229112e+05 11 4.26222257e+05 -7.94282553e+04 4.52164401e+05 12 -2.56168430e+05 3.14861578e+05 6.66901344e+05 13 2.19583169e+04 1.02038200e+05 -1.81660862e+04 14 -1.13229127e+05 1.03546184e+05 -2.48388468e+05 15 5.81685766e+04 3.74005107e+04 7.35266786e+03 16 -2.95271182e+04 -1.79743750e+04 1.09621149e+05 17 -6.16656763e+04 -2.84903143e+05 2.84551755e+05 18 6.00296021e+05 -2.20781144e+05 -1.00377542e+06 19 -1.98201285e+05 1.59950562e+05 2.79295755e+04 20 -6.20289623e+05 -3.20723996e+05 6.89743513e+05 21 1.22886296e+06 -4.15682846e+05 9.83340097e+05 22 -9.47999030e+03 -1.55554823e+05 -2.23573667e+04 23 3.00096703e+04 2.51856569e+04 4.02204997e+04 24 -1.77013823e+05 -8.76765088e+04 1.27928820e+05 25 3.38175577e+05 -2.44412763e+05 -9.88460580e+04 26 -1.09332779e+06 1.27404556e+05 -1.21516135e+06 27 1.62645215e+05 4.23717261e+05 4.96967657e+05 28 2.86585317e+04 1.87409866e+05 1.93755314e+05 29 -4.66263305e+05 2.21198102e+06 3.08282115e+06 30 -3.84838883e+05 2.64954076e+05 -3.28240174e+04 31 2.25707846e+05 2.59295118e+05 1.05613857e+05 32 1.19018107e+06 -3.09326365e+05 1.07649930e+06 MONOATOMIC STRUCTURE (pbc=False)-- Species = Yb (Configuration in file "config-F-Yb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 38652.7877948 Forces: 1 -5.70080362e+02 -4.98912148e+02 -2.61589898e+02 2 -4.19970433e+03 8.58190662e+03 -5.50849440e+03 3 -3.23424046e+03 -6.90010859e+03 6.28956481e+03 4 -5.50052677e+03 -3.38008392e+03 -5.51781770e+03 5 4.06699427e+03 -5.33566428e+03 -4.82370711e+03 6 1.16347529e+03 2.88871513e+03 -3.53813823e+03 7 1.13069655e+04 -7.83436121e+03 -3.56093854e+03 8 -1.14025840e+04 8.17973644e+03 -7.16248328e+03 9 -1.74949193e+03 -1.20123633e+03 -2.45722584e+03 10 -4.68876083e+03 7.06861327e+03 -7.11697258e+03 11 9.86902995e+03 -1.35519779e+04 -5.77831086e+03 12 -1.52292910e+04 1.28859068e+04 -3.33401028e+03 13 3.87275173e+03 -9.30969123e+03 -6.91015421e+03 14 1.63423969e+03 3.04734018e+03 -3.28584801e+03 15 3.19205291e+03 -3.14363763e+03 -4.24284081e+01 16 7.37502413e+03 6.70386077e+03 6.60057614e+03 17 -1.11359482e+03 -1.46240074e+03 7.28526856e+02 18 4.41744563e+03 -3.59076677e+03 5.20550630e+03 19 -7.81710202e+02 -8.43886906e+02 1.57471074e+02 20 -1.44832494e+03 -6.21193992e+03 9.19506182e+03 21 -4.99891951e+03 -1.03017687e+04 3.50893575e+03 22 3.72466877e+03 2.74717974e+04 -2.43547993e+04 23 1.37021960e+04 -2.66478870e+04 2.88869650e+04 24 -5.72610963e+03 2.32772731e+03 5.85730318e+03 25 -5.93805560e+03 6.63575693e+03 -2.32467949e+03 26 1.87477477e+03 6.55347384e+03 1.18855805e+04 27 -2.76032602e+02 1.48689034e+03 3.10629778e+03 28 -4.10180069e+02 6.82794126e+02 8.16531809e+02 29 -7.59922025e+02 3.02242850e+03 1.76018512e+03 30 3.95621575e+03 3.69104702e+03 -5.68852403e+03 31 1.70014400e+03 -2.59254381e+03 2.75029196e+03 32 -3.82844929e+03 1.57887254e+03 4.91732408e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Yb (Configuration in file "config-T-Yb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 52138.7696464 Forces: 1 -2.81202710e+02 1.70092315e+03 2.45071185e+03 2 -4.38959531e+03 8.67361068e+03 -4.97867714e+03 3 -3.50910486e+03 -4.77652931e+03 6.49258971e+03 4 -4.01024711e+03 -3.64168035e+03 -5.50916374e+03 5 6.34210620e+03 -4.33167570e+03 7.62745111e+00 6 1.13153093e+04 5.75873875e+03 1.06874744e+04 7 1.04501399e+04 -7.60832296e+03 -3.56050779e+03 8 -1.14191168e+04 8.18071536e+03 -7.15992906e+03 9 -9.75814713e+02 -1.31566611e+03 2.22577519e+03 10 -5.09326894e+03 4.65775144e+03 -6.26266112e+03 11 9.87731386e+03 -1.35570551e+04 -5.77616186e+03 12 -1.43119604e+04 1.21494811e+04 -3.49384531e+03 13 4.82337559e+03 -9.15789111e+03 -4.50424655e+03 14 1.16600445e+03 2.42418449e+03 -3.06001241e+03 15 4.31357566e+02 -2.53215064e+03 -1.18445679e+03 16 7.39892802e+03 4.15649974e+03 5.69864327e+03 17 -6.80094499e+01 -6.72862227e+02 6.62592339e+02 18 4.42214027e+03 -3.58917854e+03 5.20429188e+03 19 -3.79694602e+03 1.16367876e+03 -3.89061909e+03 20 6.48930688e+03 -1.26955003e+04 6.35079846e+03 21 -7.06882764e+03 -5.30217562e+03 3.21076452e+03 22 3.03497308e+03 2.76574424e+04 -2.42336398e+04 23 1.30815247e+04 -2.76293940e+04 2.56664017e+04 24 -1.64318917e+04 2.91641957e+03 -7.24923762e+03 25 -1.62840712e+03 5.80320785e+03 -3.83366505e+03 26 1.80088310e+03 5.53175285e+03 1.20034564e+04 27 -1.05046936e+03 1.14878103e+03 5.61554092e+02 28 8.75592562e+02 9.21624165e+02 -2.24383800e+03 29 -7.78116517e+02 3.01583295e+03 1.75936921e+03 30 5.28372007e+03 5.48023555e+02 -4.88765925e+03 31 -9.94217280e+03 1.48216387e+03 4.72844704e+03 32 -2.03752413e+03 -1.08074984e+03 4.11782307e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Zn (Configuration in file "config-F-Zn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 240.586116281 Forces: 1 -1.84164216e+01 -4.11222717e+01 -3.13170929e+01 2 9.90756353e+01 2.71852342e-01 -7.65977758e+01 3 1.24250719e+02 -9.98586422e+01 -1.64142463e+01 4 -1.28359970e+02 5.01748328e+01 1.11874505e+02 5 -7.33626853e+01 -7.55065167e+01 -1.07012956e+01 6 7.38080989e+01 6.62688058e+01 -1.70352838e+01 7 4.74971015e+01 -3.19447941e+01 -2.02334251e+01 8 -4.69638119e+01 1.12218194e+02 -1.09141940e+02 9 -3.13750322e+01 8.22279858e+01 -5.55821586e+01 10 1.11275038e+01 2.79472326e+00 -1.15298014e+01 11 -6.44983799e+01 -2.02912548e-01 -6.78289590e+01 12 -1.19736549e+01 6.68655375e+00 6.19041827e+00 13 -1.91657467e+02 -1.83899065e+02 2.50427140e+01 14 1.91843658e+02 1.83700502e+02 -4.22977523e+01 15 5.86755335e+01 6.55617472e+01 -1.56411970e+02 16 -6.58175551e+01 5.20453581e+01 -5.64840195e+01 17 -9.08858461e+01 -4.00893049e+01 4.65097792e+01 18 5.79322640e+01 4.01934672e+01 -4.58146097e+00 19 5.68411010e-01 -1.95217786e+00 1.62971991e+00 20 -1.82760846e+01 4.40201893e+00 2.10040904e+01 21 -2.77188104e+01 -9.79255004e+01 1.36629328e+02 22 5.83095039e+01 -9.81922383e+01 9.35095950e+01 23 6.48088778e+01 -6.73834970e+01 -2.05301059e+00 24 -6.36711891e+01 6.40729574e+01 1.07875985e+01 25 -3.56350810e+00 -2.09232460e+00 3.52890405e+00 26 -1.10290370e+02 4.42035946e+01 -1.38418246e+02 27 -2.51914560e+01 -5.59023728e+01 4.15436010e+01 28 -4.52403967e+00 3.00534862e+00 1.52191698e+00 29 -1.22492057e+01 -1.78763678e+01 1.26722435e+02 30 6.94208583e+01 5.08212542e+00 6.59930246e+01 31 8.57047661e+00 3.10039403e+00 6.02337085e+00 32 1.22906845e+02 2.79375249e+01 1.18117436e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Zn (Configuration in file "config-T-Zn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 338.735959634 Forces: 1 -1.27448520e+01 7.75570877e+01 -1.19366418e+02 2 9.90876449e+01 1.62129899e+00 -7.32434299e+01 3 1.26287844e+02 -9.41511358e+01 -1.64563000e+01 4 -1.28442467e+02 4.98161039e+01 1.10966617e+02 5 -7.49774870e+01 -9.10086440e+01 2.46960284e+01 6 1.83895344e+02 8.38949965e+01 1.41960574e+02 7 2.34323924e+02 2.80507527e+02 -6.63834773e+01 8 -4.65499346e+01 1.11670959e+02 -1.09515385e+02 9 -3.07800914e+01 9.59861281e+01 -2.87542518e+01 10 2.40708481e+01 -2.93462252e+01 2.90088414e+01 11 -6.45897360e+01 3.59500892e-01 -6.80927007e+01 12 5.53098479e+00 -1.12542379e+02 7.39364494e+01 13 -2.06026052e+02 -1.81231978e+02 4.76723942e+01 14 1.88422988e+02 2.09477489e+02 -7.56999062e+00 15 5.63876898e+01 6.53969423e+01 -1.58114232e+02 16 -2.75641314e+02 -2.62053685e+02 -5.76143383e+00 17 -8.67141432e+01 -4.06667913e+01 4.75287355e+01 18 5.75094857e+01 3.98200085e+01 -4.20539456e+00 19 -7.62409299e+00 4.16383451e+01 -2.72798689e+01 20 -1.56711939e+01 -1.26786565e+01 -6.37495738e+00 21 -2.79067546e+01 -8.80324326e+01 1.41988719e+02 22 5.36220656e+01 -9.78553005e+01 9.33534578e+01 23 7.76697896e+01 -9.01014390e+01 -4.36648684e+01 24 -1.73092704e+02 9.42357012e+01 -1.37264323e+02 25 2.03617112e+01 -1.87481538e+01 4.14726466e+00 26 -1.09471270e+02 3.79845477e+01 -1.40245371e+02 27 -2.56417771e+01 -5.61880156e+01 4.09828113e+01 28 -1.56460576e+01 -5.53040511e+00 -1.41682903e+01 29 -1.18824005e+01 -1.75381634e+01 1.27054208e+02 30 4.37203976e+01 1.70643122e+01 7.93305028e+01 31 1.87020039e+01 -2.54610794e+01 -4.51804404e+01 32 1.23809608e+02 1.61035366e+01 1.09014530e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Zr (Configuration in file "config-F-Zr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 346031.079644 Forces: 1 -8.22330866e+04 -4.58072697e+04 -8.78143607e+04 2 3.63704191e+04 4.88455914e+04 -3.90457093e+04 3 7.29122024e+04 -4.48017884e+04 9.79948549e+04 4 -3.71916006e+04 2.11015796e+04 1.34299030e+04 5 -8.88668286e+04 -3.86320727e+04 -6.40882013e+04 6 5.05267494e+04 4.30325009e+04 -3.46257308e+04 7 7.13906253e+04 -3.42347872e+04 4.36961502e+04 8 -1.68999774e+05 2.09064496e+04 -6.82374544e+04 9 -4.14250782e+03 2.58211531e+03 -5.71622136e+03 10 -1.36737752e+04 2.09166320e+04 -3.25714571e+03 11 -1.64210446e+03 5.45505916e+03 -9.11411471e+03 12 -5.95938372e+03 3.62001610e+03 -9.37470361e+02 13 -5.91459625e+02 -1.70639741e+04 -5.08489951e+03 14 1.30959593e+04 1.08520375e+04 -4.84892305e+03 15 1.34610825e+04 4.53231576e+04 -1.15528729e+04 16 4.69112404e+04 1.98203323e+03 -4.81918963e+04 17 -5.55472886e+04 -3.33524650e+04 -5.26153420e+04 18 8.57662878e+02 1.23649947e+05 -2.76176182e+05 19 4.55844020e+04 -2.42837251e+05 2.15723033e+05 20 -7.13115010e+04 5.31634921e+04 7.80704166e+04 21 -1.24893970e+05 -4.52906623e+04 -1.44583930e+05 22 1.67786696e+05 -2.91675152e+04 1.12984461e+05 23 1.22577122e+05 -6.85885108e+03 1.51574299e+05 24 1.41846159e+05 -8.07292979e+04 1.10377720e+05 25 -3.11399773e+04 3.19094640e+04 -3.74809472e+04 26 -6.79425757e+04 1.38297263e+04 4.54694835e+03 27 -1.08424575e+05 1.26383314e+05 5.34526281e+04 28 -8.75129460e+03 2.37123039e+03 8.40739699e+03 29 -5.50049884e+04 1.89010366e+04 -1.35635466e+05 30 1.24421976e+04 2.59479658e+04 -1.42792279e+04 31 1.08307597e+05 -1.01872116e+04 1.08324175e+05 32 2.22465753e+04 8.18979833e+03 4.47041085e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Zr (Configuration in file "config-T-Zr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 582757.870223 Forces: 1 -6.35499533e+04 -1.70734258e+04 -8.04363629e+04 2 4.13539227e+04 5.03976737e+04 -1.84830507e+04 3 8.96292239e+04 -1.40940901e+04 9.38833842e+04 4 7.86903082e+04 3.77233200e+04 -5.96277066e+04 5 -1.32505238e+05 -3.64466197e+04 2.43819570e+04 6 4.00590390e+04 4.37027128e+04 -2.88532099e+04 7 -4.43217658e+03 -6.10424210e+03 5.69489161e+04 8 -1.69266821e+05 2.09811897e+04 -6.82287078e+04 9 1.89606202e+05 -1.35418582e+05 -9.92906927e+03 10 3.69782199e+04 -8.35415601e+03 2.27111578e+05 11 -1.56310995e+03 5.45583861e+03 -9.12176871e+03 12 1.80239433e+04 -6.11031741e+04 2.25827866e+04 13 -3.38411439e+03 -1.55437239e+04 1.94793232e+04 14 -1.77210961e+05 1.52183977e+05 2.65942657e+04 15 -1.48946299e+04 5.74180193e+04 -2.52284742e+04 16 4.48685640e+04 -6.24814055e+03 -4.96998910e+04 17 3.22185604e+04 -1.69862928e+04 -5.47868508e+04 18 8.53817373e+02 1.24376483e+05 -2.76197760e+05 19 8.25506981e+04 -1.54419841e+05 1.85409075e+05 20 -7.28972225e+04 5.82844851e+04 5.43780916e+04 21 -1.34028399e+05 -5.79767832e+03 -1.52947162e+05 22 3.70259963e+04 -2.45555115e+04 1.62753759e+05 23 1.37322916e+05 3.65907844e+04 1.16144014e+05 24 1.42376849e+05 -8.50284707e+04 9.68723718e+04 25 3.37142879e+03 2.99841089e+04 -2.39584420e+04 26 -6.76321560e+04 -3.46025722e+03 9.34683714e+01 27 -1.11581184e+05 1.25815635e+05 4.38583111e+04 28 -1.67538023e+05 -8.07684541e+04 -1.11918309e+05 29 -5.50649213e+04 1.88792620e+04 -1.36096143e+05 30 1.18291319e+03 -7.12728635e+04 -4.22127073e+04 31 9.73287334e+04 -1.55819178e+04 8.30812286e+04 32 1.02107574e+05 -3.53604848e+03 -6.58469150e+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 Fm Fr Ga Gd Ge H He Hf Hg Ho Hs I In Ir K Kr La Li Lr Lu Md Mg Mn Mo Mt N Na Nb Nd Ne Ni No Np O 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 U V W Xe Y Yb Zn Zr (Configuration in file "config-F-AcAgAlAmArAsAtAuBBaBeBhBiBkBrCCaCdCeCfClCmCnCoCrCsCuDbDsDyErEsEuFFeFmFrGaGdGeHHeHfHgHoHsIInIrKKrLaLiLrLuMdMgMnMoMtNNaNbNdNeNiNoNpOOsPPaPbPdPmPoPrPtPuRaRbReRfRgRhRnRuSSbScSeSgSiSmSnSrTaTbTcTeThTiTlTmUVWXeYYbZnZr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2272797.28826 Forces: 1 -5.01809930e+00 -5.35584140e+00 -9.43656174e+00 2 5.91048637e+03 -5.87205558e+03 -1.23407311e+02 3 -7.59821819e+04 -4.22231548e+05 -3.44451246e+05 4 -2.91298113e+03 -9.36901561e+02 -1.08795298e+03 5 3.93151513e+01 5.68977021e+00 -5.07522082e+01 6 -8.72703858e+03 3.58206797e+02 -1.19935502e+04 7 -6.92822919e+04 -1.02185067e+05 -3.30823945e+04 8 7.56573756e+04 3.43120762e+04 -8.71687887e+04 9 -4.11423336e+04 -1.78978686e+04 -8.30046739e+04 10 -6.65020896e+03 2.05838251e+03 -2.17326581e+03 11 5.31871911e+04 5.44795676e+02 7.12774448e+04 12 1.90456788e+05 1.01204433e+05 -1.13022994e+05 13 -9.94147221e+02 -1.01751426e+05 -1.24154158e+05 14 2.03122376e+04 -2.02454581e+05 -2.16758571e+05 15 6.77530250e+02 -1.84239253e+04 6.11968306e+03 16 -3.72947866e+04 8.59089264e+04 1.39409904e+05 17 -7.91809525e+03 4.94077078e+03 -3.47815569e+03 18 -2.37740055e+04 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5.80400228e+03 3.78275111e+03 8.09440595e+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 Fm Fr Ga Gd Ge H He Hf Hg Ho Hs I In Ir K Kr La Li Lr Lu Md Mg Mn Mo Mt N Na Nb Nd Ne Ni No Np O 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 U V W Xe Y Yb Zn Zr (Configuration in file "config-T-AcAgAlAmArAsAtAuBBaBeBhBiBkBrCCaCdCeCfClCmCnCoCrCsCuDbDsDyErEsEuFFeFmFrGaGdGeHHeHfHgHoHsIInIrKKrLaLiLrLuMdMgMnMoMtNNaNbNdNeNiNoNpOOsPPaPbPdPmPoPrPtPuRaRbReRfRgRhRnRuSSbScSeSgSiSmSnSrTaTbTcTeThTiTlTmUVWXeYYbZnZr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2916471.19109 Forces: 1 3.33201018e+02 -1.70639778e+02 5.77734314e+01 2 5.93868866e+03 -5.94659460e+03 -2.21724988e+01 3 -4.26356390e+05 3.72370786e+04 -4.01272755e+05 4 2.56630626e+04 -4.81795882e+03 1.77796254e+04 5 3.49561358e+01 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2.88158318e+05 -1.61611266e+04 244 -8.64018338e+04 1.64270422e+05 2.63947695e+04 245 -4.72700161e+04 -2.67961312e+04 -3.17507390e+04 246 1.03366475e+05 1.12229893e+05 -1.19660964e+05 247 -2.73500615e+03 -6.32280632e+04 1.22751053e+05 248 2.44695598e+05 -2.16365668e+04 2.89046603e+05 249 -3.31142988e+04 6.75723877e+04 7.91975265e+04 250 -4.47089808e+03 7.98435366e+03 2.40216858e+05 251 -4.31520878e+04 4.90345566e+04 1.33669893e+04 252 3.21920672e+03 -6.36627205e+02 6.26529589e+02 253 -4.89335851e+03 -3.16106799e+04 2.16425639e+04 254 5.76160858e+04 8.61141324e+04 2.56908285e+05 255 4.17632628e+02 3.33791951e+02 1.40741459e+01 256 -1.02266261e+04 -3.92279240e+04 3.45273319e+04 ================================================================================ VALGRIND OUTPUT ================================================================================ ==24789== Memcheck, a memory error detector ==24789== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==24789== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==24789== Command: python runner2.py LennardJones612_UniversalShifted__MO_959249795837_002 ==24789== ==24789== ==24789== HEAP SUMMARY: ==24789== in use at exit: 4,127,819 bytes in 5,890 blocks ==24789== total heap usage: 662,892 allocs, 657,002 frees, 1,305,638,836 bytes allocated ==24789== ==24789== LEAK SUMMARY: ==24789== definitely lost: 0 bytes in 0 blocks ==24789== indirectly lost: 0 bytes in 0 blocks ==24789== possibly lost: 173,311 bytes in 106 blocks ==24789== still reachable: 3,954,508 bytes in 5,784 blocks ==24789== suppressed: 0 bytes in 0 blocks ==24789== Rerun with --leak-check=full to see details of leaked memory ==24789== ==24789== For counts of detected and suppressed errors, rerun with: -v ==24789== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 4338 from 137) ================================================================================ 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.