!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-memory-leak !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model has no memory leaks. This is tested using the Valgrind memory debugging tool (http://valgrind.org) by performing a series of energy and force calculations on a randomly distorted face-centered cubic (FCC) cube base structure for both non-periodic and periodic boundary conditions. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor and Daniel S. Karls ----------------------------------------------------------------------------------------------------- Results for KIM Model : EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 Supported species : Ag Al Au Co Cu Fe Mg Mo Ni Pb Pd Pt Ta Ti W Zr random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ag (Configuration in file "config-F-Ag.xyz") ----------------------------------------------------------------------------------------------------- Energy = 225.06937256818668 Forces: 1 -8.79972506e+00 -1.63190322e+01 -1.68902630e+01 2 -1.59165231e+01 2.44729576e+01 -2.21040707e+01 3 -2.22503406e+00 -2.37162948e+01 -2.55003973e+00 4 -1.36746792e+01 7.69179443e+00 8.04860119e+00 5 2.31020912e+01 -3.65502556e+01 -8.15602048e+00 6 8.97117513e+00 2.00794935e+00 -1.41619431e+01 7 1.32736142e+01 -5.14552011e+01 -4.55278661e+01 8 -1.51044311e+01 -1.79064924e+01 -8.53497640e+00 9 -1.88298417e+01 -2.66744376e+01 -4.50907039e+01 10 -2.28379027e+00 3.83966329e+01 -3.90079659e+01 11 -7.01684094e+00 -2.64150113e+01 1.61634229e+01 12 -2.81983654e+01 3.74377745e+01 2.04712819e+01 13 -7.86688298e+00 -2.00218182e+01 -7.46907423e+01 14 1.57656592e+01 1.92572988e+01 -1.32726314e+01 15 6.69935372e+01 -7.68823026e+00 1.63025335e+01 16 8.40268530e+00 5.41575373e+01 2.38858343e+01 17 -2.20996819e+01 -1.08166455e+01 -7.87505217e+00 18 -1.15078784e+01 1.43928080e+01 1.10855800e+01 19 9.52626790e+00 -1.88957632e+01 1.48690671e+01 20 -1.02111314e+01 1.36333924e+01 1.21807011e+01 21 -1.66908860e+01 -2.38599994e+01 1.52396037e+01 22 3.65355511e+01 3.79642023e+01 3.61049615e+01 23 8.48180066e+00 -4.16141423e+00 1.38368815e+01 24 4.68783126e+00 1.02780760e+00 1.34461666e+01 25 -2.07773552e+01 -6.21457070e+00 1.45740877e+01 26 -1.32897435e+01 3.47670298e+01 -1.56717784e+01 27 1.57695744e+01 -5.32523658e+01 1.98205623e+01 28 -4.69866776e+01 3.84827233e+01 8.50992758e+00 29 -1.16726520e+01 -1.68158592e+01 1.32145531e+01 30 1.76960867e+01 2.62116009e+01 2.15130799e+00 31 2.85051959e+01 -1.62021892e+01 2.44048365e+01 32 1.54410495e+01 2.70640713e+01 2.92241432e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ag (Configuration in file "config-T-Ag.xyz") ----------------------------------------------------------------------------------------------------- Energy = 225.06937256818668 Forces: 1 -8.79972506e+00 -1.63190322e+01 -1.68902630e+01 2 -1.59165231e+01 2.44729576e+01 -2.21040707e+01 3 -2.22503406e+00 -2.37162948e+01 -2.55003973e+00 4 -1.36746792e+01 7.69179443e+00 8.04860119e+00 5 2.31020912e+01 -3.65502556e+01 -8.15602048e+00 6 8.97117513e+00 2.00794935e+00 -1.41619431e+01 7 1.32736142e+01 -5.14552011e+01 -4.55278661e+01 8 -1.51044311e+01 -1.79064924e+01 -8.53497640e+00 9 -1.88298417e+01 -2.66744376e+01 -4.50907039e+01 10 -2.28379027e+00 3.83966329e+01 -3.90079659e+01 11 -7.01684094e+00 -2.64150113e+01 1.61634229e+01 12 -2.81983654e+01 3.74377745e+01 2.04712819e+01 13 -7.86688298e+00 -2.00218182e+01 -7.46907423e+01 14 1.57656592e+01 1.92572988e+01 -1.32726314e+01 15 6.69935372e+01 -7.68823026e+00 1.63025335e+01 16 8.40268530e+00 5.41575373e+01 2.38858343e+01 17 -2.20996819e+01 -1.08166455e+01 -7.87505217e+00 18 -1.15078784e+01 1.43928080e+01 1.10855800e+01 19 9.52626790e+00 -1.88957632e+01 1.48690671e+01 20 -1.02111314e+01 1.36333924e+01 1.21807011e+01 21 -1.66908860e+01 -2.38599994e+01 1.52396037e+01 22 3.65355511e+01 3.79642023e+01 3.61049615e+01 23 8.48180066e+00 -4.16141423e+00 1.38368815e+01 24 4.68783126e+00 1.02780760e+00 1.34461666e+01 25 -2.07773552e+01 -6.21457070e+00 1.45740877e+01 26 -1.32897435e+01 3.47670298e+01 -1.56717784e+01 27 1.57695744e+01 -5.32523658e+01 1.98205623e+01 28 -4.69866776e+01 3.84827233e+01 8.50992758e+00 29 -1.16726520e+01 -1.68158592e+01 1.32145531e+01 30 1.76960867e+01 2.62116009e+01 2.15130799e+00 31 2.85051959e+01 -1.62021892e+01 2.44048365e+01 32 1.54410495e+01 2.70640713e+01 2.92241432e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Al (Configuration in file "config-F-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 0.8522985562630572 Forces: 1 -1.86044950e+00 -3.56793845e+00 -4.10764785e+00 2 -4.94466306e+00 -4.37941770e+00 -1.20817770e+01 3 3.27069636e+00 -1.14012916e+01 -5.04372919e+00 4 -1.08642050e+01 7.37143593e+00 -5.43739500e+00 5 -1.61633056e+00 -5.85723635e+00 -6.87532482e+00 6 6.70242652e+00 -2.16851292e+00 -6.82947898e+00 7 6.65456965e+00 -3.92601833e+00 -1.20863794e+00 8 5.65291782e+00 -6.08394912e+00 2.95220710e+00 9 -3.97552820e+00 7.95441231e-01 -3.94067439e+00 10 -1.26136226e+00 3.34491440e+00 -5.63020850e+00 11 -1.38087060e+01 4.19466678e+00 2.09118289e+00 12 -4.09176981e+00 3.27117862e+00 1.57861297e+00 13 2.24158646e+00 4.45612554e+00 -1.45124172e+01 14 2.42699147e+00 2.72513216e+00 -2.96767712e+00 15 1.11156728e+01 2.81896098e+00 4.58627962e+00 16 3.08543782e+00 8.91990663e+00 -5.44252927e+00 17 -9.40919554e+00 -1.31143350e+01 5.41783848e+00 18 6.67434513e+00 1.02508630e+01 -7.07986221e+00 19 2.14567989e+00 -1.51693909e+01 1.48364809e+01 20 -1.13304751e+01 9.79812087e-01 8.07647011e+00 21 -2.55243468e+00 -8.48033226e+00 6.35372105e-01 22 9.06671718e+00 3.42693074e+00 -4.55456596e+00 23 6.87346780e+00 -9.14712173e+00 6.42725357e+00 24 -5.76700696e+00 3.91849212e+00 8.29381834e+00 25 -6.44661303e+00 3.16807906e+00 -4.66281442e+00 26 -6.20648156e+00 6.77591413e+00 6.73668995e+00 27 4.91819616e+00 -5.18796568e-01 6.53923922e+00 28 -3.90274610e+00 5.78224605e+00 2.40739240e+00 29 6.11397819e+00 1.92510493e+00 1.14579932e+01 30 6.83398001e+00 3.82343947e+00 1.80900190e+00 31 5.51416419e+00 2.66804067e+00 2.55388240e+00 32 -1.25286004e+00 3.19765638e+00 3.97502469e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Al (Configuration in file "config-T-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 0.8522985562630572 Forces: 1 -1.86044950e+00 -3.56793845e+00 -4.10764785e+00 2 -4.94466306e+00 -4.37941770e+00 -1.20817770e+01 3 3.27069636e+00 -1.14012916e+01 -5.04372919e+00 4 -1.08642050e+01 7.37143593e+00 -5.43739500e+00 5 -1.61633056e+00 -5.85723635e+00 -6.87532482e+00 6 6.70242652e+00 -2.16851292e+00 -6.82947898e+00 7 6.65456965e+00 -3.92601833e+00 -1.20863794e+00 8 5.65291782e+00 -6.08394912e+00 2.95220710e+00 9 -3.97552820e+00 7.95441231e-01 -3.94067439e+00 10 -1.26136226e+00 3.34491440e+00 -5.63020850e+00 11 -1.38087060e+01 4.19466678e+00 2.09118289e+00 12 -4.09176981e+00 3.27117862e+00 1.57861297e+00 13 2.24158646e+00 4.45612554e+00 -1.45124172e+01 14 2.42699147e+00 2.72513216e+00 -2.96767712e+00 15 1.11156728e+01 2.81896098e+00 4.58627962e+00 16 3.08543782e+00 8.91990663e+00 -5.44252927e+00 17 -9.40919554e+00 -1.31143350e+01 5.41783848e+00 18 6.67434513e+00 1.02508630e+01 -7.07986221e+00 19 2.14567989e+00 -1.51693909e+01 1.48364809e+01 20 -1.13304751e+01 9.79812087e-01 8.07647011e+00 21 -2.55243468e+00 -8.48033226e+00 6.35372105e-01 22 9.06671718e+00 3.42693074e+00 -4.55456596e+00 23 6.87346780e+00 -9.14712173e+00 6.42725357e+00 24 -5.76700696e+00 3.91849212e+00 8.29381834e+00 25 -6.44661303e+00 3.16807906e+00 -4.66281442e+00 26 -6.20648156e+00 6.77591413e+00 6.73668995e+00 27 4.91819616e+00 -5.18796568e-01 6.53923922e+00 28 -3.90274610e+00 5.78224605e+00 2.40739240e+00 29 6.11397819e+00 1.92510493e+00 1.14579932e+01 30 6.83398001e+00 3.82343947e+00 1.80900190e+00 31 5.51416419e+00 2.66804067e+00 2.55388240e+00 32 -1.25286004e+00 3.19765638e+00 3.97502469e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Au (Configuration in file "config-F-Au.xyz") ----------------------------------------------------------------------------------------------------- Energy = 259.0626960756511 Forces: 1 -1.01013017e+01 -2.17579135e+01 -1.52098263e+01 2 -4.48534495e+01 1.52994499e+01 -4.52909963e+01 3 -5.02799807e+00 -5.60926094e+01 -1.06730068e+01 4 -4.04023665e+01 -2.33967088e+01 2.06562427e+01 5 1.26855698e+00 -7.51502240e+01 -6.83137772e+01 6 7.81487065e+01 -2.77934836e+01 -5.53731311e+01 7 5.40879979e+01 -4.85814894e+01 1.57953548e+01 8 -8.22012849e+00 3.14974147e+01 7.85603913e+01 9 -3.89725942e+01 2.19714477e+01 -5.26482895e+01 10 -5.89060818e+00 2.53350334e+01 -4.78409071e+01 11 2.20255772e+01 5.80158080e+00 2.64603134e+01 12 -2.74079160e+01 1.81483498e+01 9.02205136e+00 13 -5.31902228e+01 3.62419363e+01 -3.48500812e+01 14 2.04830275e+01 4.65735121e+01 -4.08339107e+01 15 4.40616257e+01 -5.53973187e+00 3.72216908e+01 16 2.02063016e+01 3.05617341e+01 3.24798349e+01 17 -1.48735536e+01 -1.19744789e+01 2.79825677e+00 18 3.28501675e+00 1.61397869e+01 3.35092482e+01 19 1.05426895e+01 -2.04562197e+01 8.00073781e+00 20 -1.92765213e+01 1.23744087e+01 1.10024208e+01 21 -2.10849415e+01 -4.38190956e+01 -2.41834323e+01 22 5.76325613e+01 -1.03916435e+01 -2.15748078e+01 23 3.10415402e+01 -2.00070876e+01 2.76549894e+01 24 -3.14435081e+01 -1.61474550e+01 5.96686606e+01 25 -2.66994086e+01 3.59558398e+00 8.45103132e+00 26 7.75574592e+00 1.73920944e+01 3.86154546e+00 27 -1.04304972e+01 2.76344436e+00 1.80360866e+01 28 -1.21497376e+01 8.47628740e+00 1.19849165e+01 29 -3.43415120e+01 3.60208906e+01 -5.10662108e+01 30 8.96918620e+00 1.30247333e+01 -1.06276418e+00 31 4.78177136e+01 2.13795636e+01 5.49603188e+01 32 -2.95998163e+00 1.85108891e+01 8.79704962e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Au (Configuration in file "config-T-Au.xyz") ----------------------------------------------------------------------------------------------------- Energy = 259.0626960756511 Forces: 1 -1.01013017e+01 -2.17579135e+01 -1.52098263e+01 2 -4.48534495e+01 1.52994499e+01 -4.52909963e+01 3 -5.02799807e+00 -5.60926094e+01 -1.06730068e+01 4 -4.04023665e+01 -2.33967088e+01 2.06562427e+01 5 1.26855698e+00 -7.51502240e+01 -6.83137772e+01 6 7.81487065e+01 -2.77934836e+01 -5.53731311e+01 7 5.40879979e+01 -4.85814894e+01 1.57953548e+01 8 -8.22012849e+00 3.14974147e+01 7.85603913e+01 9 -3.89725942e+01 2.19714477e+01 -5.26482895e+01 10 -5.89060818e+00 2.53350334e+01 -4.78409071e+01 11 2.20255772e+01 5.80158080e+00 2.64603134e+01 12 -2.74079160e+01 1.81483498e+01 9.02205136e+00 13 -5.31902228e+01 3.62419363e+01 -3.48500812e+01 14 2.04830275e+01 4.65735121e+01 -4.08339107e+01 15 4.40616257e+01 -5.53973187e+00 3.72216908e+01 16 2.02063016e+01 3.05617341e+01 3.24798349e+01 17 -1.48735536e+01 -1.19744789e+01 2.79825677e+00 18 3.28501675e+00 1.61397869e+01 3.35092482e+01 19 1.05426895e+01 -2.04562197e+01 8.00073781e+00 20 -1.92765213e+01 1.23744087e+01 1.10024208e+01 21 -2.10849415e+01 -4.38190956e+01 -2.41834323e+01 22 5.76325613e+01 -1.03916435e+01 -2.15748078e+01 23 3.10415402e+01 -2.00070876e+01 2.76549894e+01 24 -3.14435081e+01 -1.61474550e+01 5.96686606e+01 25 -2.66994086e+01 3.59558398e+00 8.45103132e+00 26 7.75574592e+00 1.73920944e+01 3.86154546e+00 27 -1.04304972e+01 2.76344436e+00 1.80360866e+01 28 -1.21497376e+01 8.47628740e+00 1.19849165e+01 29 -3.43415120e+01 3.60208906e+01 -5.10662108e+01 30 8.96918620e+00 1.30247333e+01 -1.06276418e+00 31 4.78177136e+01 2.13795636e+01 5.49603188e+01 32 -2.95998163e+00 1.85108891e+01 8.79704962e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Co (Configuration in file "config-F-Co.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2.3601265564322307 Forces: 1 -5.24393285e+00 -5.35509505e+00 -4.89113014e+00 2 -6.17334261e+00 2.52378953e+00 -1.63459391e+01 3 9.39059993e+00 -7.78204667e+00 -8.44832967e+00 4 -8.21949139e+00 -6.24828231e+00 6.79360167e+00 5 -6.29877591e+00 -1.27995967e+01 -1.46673788e+01 6 1.39398062e+01 -2.01018275e+01 -3.68286812e+01 7 2.16078352e+01 -1.33679111e+01 9.43678444e+00 8 -1.30726325e+01 8.52631653e+00 1.86174024e+01 9 -1.08194275e+01 -6.73833551e+00 -1.96480714e+01 10 4.86564688e+00 5.79206202e+00 -8.31056974e+00 11 2.07037127e+01 -8.62248489e+00 5.35144060e+00 12 -1.39679849e+01 2.64388250e+01 1.37395497e+01 13 -2.18965940e+01 -1.03445037e+01 -1.77070149e+01 14 1.52534373e+01 1.36792379e+01 -7.33460145e+00 15 2.18352504e+01 2.68036702e+01 1.58051741e+01 16 -8.05873012e+00 1.70762087e+01 7.22116998e+00 17 -1.29317911e+01 -1.96864768e+00 1.11626768e+01 18 -2.42059692e+00 -5.95186960e-01 -8.70299286e+00 19 -4.51872283e+00 -1.10543618e+01 4.51343770e+00 20 -5.40639720e+00 1.72130648e+00 4.07648441e+00 21 -5.54118182e+00 -7.34655064e+00 -2.38716864e+00 22 5.62093326e+00 -1.14801986e+01 1.26238538e+01 23 8.39549512e+00 -3.18427510e+00 6.80261565e+00 24 6.60269436e+00 2.76543472e+00 1.01735901e+01 25 -6.56156406e+00 -9.38029985e+00 -4.55974154e+00 26 1.88455007e+00 1.17262341e+01 -8.62077604e+00 27 -8.49132574e+00 -5.36976415e+00 1.50108580e+01 28 -1.00984106e+01 1.01637128e+01 1.29000066e+01 29 -1.55294974e+01 -1.52075725e+01 -1.96110409e+01 30 2.20856756e+01 2.71463535e+01 -2.18011404e+01 31 2.17727105e+01 -1.87429831e+01 2.05305997e+01 32 -8.70794818e+00 2.13267725e+01 2.51053310e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Co (Configuration in file "config-T-Co.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2.3601265564322307 Forces: 1 -5.24393285e+00 -5.35509505e+00 -4.89113014e+00 2 -6.17334261e+00 2.52378953e+00 -1.63459391e+01 3 9.39059993e+00 -7.78204667e+00 -8.44832967e+00 4 -8.21949139e+00 -6.24828231e+00 6.79360167e+00 5 -6.29877591e+00 -1.27995967e+01 -1.46673788e+01 6 1.39398062e+01 -2.01018275e+01 -3.68286812e+01 7 2.16078352e+01 -1.33679111e+01 9.43678444e+00 8 -1.30726325e+01 8.52631653e+00 1.86174024e+01 9 -1.08194275e+01 -6.73833551e+00 -1.96480714e+01 10 4.86564688e+00 5.79206202e+00 -8.31056974e+00 11 2.07037127e+01 -8.62248489e+00 5.35144060e+00 12 -1.39679849e+01 2.64388250e+01 1.37395497e+01 13 -2.18965940e+01 -1.03445037e+01 -1.77070149e+01 14 1.52534373e+01 1.36792379e+01 -7.33460145e+00 15 2.18352504e+01 2.68036702e+01 1.58051741e+01 16 -8.05873012e+00 1.70762087e+01 7.22116998e+00 17 -1.29317911e+01 -1.96864768e+00 1.11626768e+01 18 -2.42059692e+00 -5.95186960e-01 -8.70299286e+00 19 -4.51872283e+00 -1.10543618e+01 4.51343770e+00 20 -5.40639720e+00 1.72130648e+00 4.07648441e+00 21 -5.54118182e+00 -7.34655064e+00 -2.38716864e+00 22 5.62093326e+00 -1.14801986e+01 1.26238538e+01 23 8.39549512e+00 -3.18427510e+00 6.80261565e+00 24 6.60269436e+00 2.76543472e+00 1.01735901e+01 25 -6.56156406e+00 -9.38029985e+00 -4.55974154e+00 26 1.88455007e+00 1.17262341e+01 -8.62077604e+00 27 -8.49132574e+00 -5.36976415e+00 1.50108580e+01 28 -1.00984106e+01 1.01637128e+01 1.29000066e+01 29 -1.55294974e+01 -1.52075725e+01 -1.96110409e+01 30 2.20856756e+01 2.71463535e+01 -2.18011404e+01 31 2.17727105e+01 -1.87429831e+01 2.05305997e+01 32 -8.70794818e+00 2.13267725e+01 2.51053310e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cu (Configuration in file "config-F-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1.7326013385539971 Forces: 1 -1.92032682e+00 -5.75733253e+00 -5.50866612e+00 2 -1.00467749e+01 -1.96633463e+01 -1.03293857e+01 3 -8.91355063e+00 -1.36912208e+01 -9.80941399e+00 4 -9.33258476e+00 2.15004257e+00 6.65634843e+00 5 -5.71513055e+00 -4.01503984e+00 -7.03763232e+00 6 4.24613201e+00 -2.73753768e+00 -8.29804042e+00 7 1.00569618e+01 -2.34032491e+00 3.61368494e+00 8 4.58434988e+00 8.49547139e+00 -1.47880674e+01 9 -2.33558417e+01 -7.53072340e+00 -2.38906642e+01 10 6.18303980e+00 1.91487159e+01 -1.27478588e+01 11 1.71090830e+01 -1.00277123e+01 2.65913602e+01 12 -1.51395437e+01 1.55991169e+01 1.15092979e+00 13 1.78816716e+01 1.33006572e+01 -4.52786984e+00 14 4.96239220e+00 7.64297761e-01 -4.05027814e+00 15 8.15503590e+00 1.59942028e+00 1.00869121e+00 16 -2.04409836e+00 6.97254771e+00 4.47413462e+00 17 -4.75785454e+00 -7.56314631e+00 -5.87666569e+00 18 -9.76505873e+00 9.26727110e+00 4.29979572e+00 19 -5.99769902e+00 -1.10930313e+01 6.47522563e+00 20 -8.14570442e+00 1.89187867e+00 7.90061959e+00 21 1.00917659e+01 -2.10419128e+01 8.21078878e+00 22 1.36778258e+01 6.90252637e+00 -5.34063730e+00 23 2.06533605e+00 -7.04210124e+00 6.04335271e+00 24 3.72438450e+00 7.78768744e+00 1.21175539e+01 25 -9.24471703e+00 -1.65472024e+01 -7.75000719e+00 26 1.54454815e+01 1.02832814e+01 -1.18075023e+01 27 4.88441666e+00 8.03876238e+00 6.91700671e+00 28 -1.12899646e+01 8.37297798e+00 2.26614265e+01 29 -5.82980224e+00 2.69919670e+00 7.37270418e+00 30 4.64412547e+00 6.01710370e+00 1.26812825e+00 31 2.61950919e-01 -8.68458476e-01 2.22589832e+00 32 3.52469912e+00 6.28134882e-01 2.77503994e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cu (Configuration in file "config-T-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1.7326013385539971 Forces: 1 -1.92032682e+00 -5.75733253e+00 -5.50866612e+00 2 -1.00467749e+01 -1.96633463e+01 -1.03293857e+01 3 -8.91355063e+00 -1.36912208e+01 -9.80941399e+00 4 -9.33258476e+00 2.15004257e+00 6.65634843e+00 5 -5.71513055e+00 -4.01503984e+00 -7.03763232e+00 6 4.24613201e+00 -2.73753768e+00 -8.29804042e+00 7 1.00569618e+01 -2.34032491e+00 3.61368494e+00 8 4.58434988e+00 8.49547139e+00 -1.47880674e+01 9 -2.33558417e+01 -7.53072340e+00 -2.38906642e+01 10 6.18303980e+00 1.91487159e+01 -1.27478588e+01 11 1.71090830e+01 -1.00277123e+01 2.65913602e+01 12 -1.51395437e+01 1.55991169e+01 1.15092979e+00 13 1.78816716e+01 1.33006572e+01 -4.52786984e+00 14 4.96239220e+00 7.64297761e-01 -4.05027814e+00 15 8.15503590e+00 1.59942028e+00 1.00869121e+00 16 -2.04409836e+00 6.97254771e+00 4.47413462e+00 17 -4.75785454e+00 -7.56314631e+00 -5.87666569e+00 18 -9.76505873e+00 9.26727110e+00 4.29979572e+00 19 -5.99769902e+00 -1.10930313e+01 6.47522563e+00 20 -8.14570442e+00 1.89187867e+00 7.90061959e+00 21 1.00917659e+01 -2.10419128e+01 8.21078878e+00 22 1.36778258e+01 6.90252637e+00 -5.34063730e+00 23 2.06533605e+00 -7.04210124e+00 6.04335271e+00 24 3.72438450e+00 7.78768744e+00 1.21175539e+01 25 -9.24471703e+00 -1.65472024e+01 -7.75000719e+00 26 1.54454815e+01 1.02832814e+01 -1.18075023e+01 27 4.88441666e+00 8.03876238e+00 6.91700671e+00 28 -1.12899646e+01 8.37297798e+00 2.26614265e+01 29 -5.82980224e+00 2.69919670e+00 7.37270418e+00 30 4.64412547e+00 6.01710370e+00 1.26812825e+00 31 2.61950919e-01 -8.68458476e-01 2.22589832e+00 32 3.52469912e+00 6.28134882e-01 2.77503994e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Fe (Configuration in file "config-F-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 4.776214298762001 Forces: 1 -1.27207065e+00 -1.71211053e+00 -1.32273069e+00 2 1.14376114e+01 -3.80571238e+00 -1.09191974e+01 3 1.70168396e+01 -3.20822869e+01 -3.61214911e+01 4 -1.31162106e+01 -3.94421517e+00 -1.57302543e+01 5 -2.25367369e+01 -2.18697085e+01 -1.19680410e+01 6 3.30644346e+01 1.37300091e+01 -5.89151489e+01 7 2.32296728e+01 -1.83653086e+01 2.46776138e+01 8 -3.65177580e+01 5.83996318e+00 2.67254356e+01 9 -6.09692137e+00 -3.59650503e+00 -9.38836292e+00 10 -1.38472227e+01 1.96550974e+01 -2.48889771e+01 11 -2.09907216e+01 -2.71748300e+01 1.20286983e+01 12 -2.44571530e+00 8.27852796e+00 8.98549279e+00 13 -1.46542761e+01 -1.90539642e+01 -1.82898990e+01 14 1.89844001e+01 1.98468133e+01 -4.45030192e+00 15 1.31694130e+01 8.13197257e+00 5.33064053e+00 16 2.74849850e+01 2.40177112e+01 1.57170448e+01 17 -3.63425208e+01 -7.02042201e+00 1.53974509e+01 18 8.26858735e+00 2.44716542e+01 1.97316510e+01 19 3.56191952e+00 -7.42135386e+00 1.09638533e+01 20 -5.21902697e+00 -1.96079097e+00 1.08749985e+01 21 2.04715134e+00 -8.42512287e+00 -8.92573314e+00 22 1.54570425e+01 -1.96013868e+01 -1.10145152e+01 23 9.16561939e+00 -2.70546253e+00 4.47421038e+00 24 -3.21704454e+00 7.63389009e+00 6.73913931e+00 25 -5.97078434e+00 1.78343325e+01 8.39972341e+00 26 -1.59557148e+01 8.17060029e+00 -3.09249857e+01 27 7.40496263e+00 -1.63141407e+01 1.15317751e+01 28 -9.82437514e+00 7.68477295e+00 2.52819512e+00 29 -7.36676010e+00 1.01837403e+01 9.94452811e+00 30 3.30417694e+00 1.01989798e+00 -1.64684061e-01 31 1.06611107e+00 1.12154749e+01 2.43189502e+01 32 2.07109326e+01 7.33886312e+00 2.46549213e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 4.776214298762001 Forces: 1 -1.27207065e+00 -1.71211053e+00 -1.32273069e+00 2 1.14376114e+01 -3.80571238e+00 -1.09191974e+01 3 1.70168396e+01 -3.20822869e+01 -3.61214911e+01 4 -1.31162106e+01 -3.94421517e+00 -1.57302543e+01 5 -2.25367369e+01 -2.18697085e+01 -1.19680410e+01 6 3.30644346e+01 1.37300091e+01 -5.89151489e+01 7 2.32296728e+01 -1.83653086e+01 2.46776138e+01 8 -3.65177580e+01 5.83996318e+00 2.67254356e+01 9 -6.09692137e+00 -3.59650503e+00 -9.38836292e+00 10 -1.38472227e+01 1.96550974e+01 -2.48889771e+01 11 -2.09907216e+01 -2.71748300e+01 1.20286983e+01 12 -2.44571530e+00 8.27852796e+00 8.98549279e+00 13 -1.46542761e+01 -1.90539642e+01 -1.82898990e+01 14 1.89844001e+01 1.98468133e+01 -4.45030192e+00 15 1.31694130e+01 8.13197257e+00 5.33064053e+00 16 2.74849850e+01 2.40177112e+01 1.57170448e+01 17 -3.63425208e+01 -7.02042201e+00 1.53974509e+01 18 8.26858735e+00 2.44716542e+01 1.97316510e+01 19 3.56191952e+00 -7.42135386e+00 1.09638533e+01 20 -5.21902697e+00 -1.96079097e+00 1.08749985e+01 21 2.04715134e+00 -8.42512287e+00 -8.92573314e+00 22 1.54570425e+01 -1.96013868e+01 -1.10145152e+01 23 9.16561939e+00 -2.70546253e+00 4.47421038e+00 24 -3.21704454e+00 7.63389009e+00 6.73913931e+00 25 -5.97078434e+00 1.78343325e+01 8.39972341e+00 26 -1.59557148e+01 8.17060029e+00 -3.09249857e+01 27 7.40496263e+00 -1.63141407e+01 1.15317751e+01 28 -9.82437514e+00 7.68477295e+00 2.52819512e+00 29 -7.36676010e+00 1.01837403e+01 9.94452811e+00 30 3.30417694e+00 1.01989798e+00 -1.64684061e-01 31 1.06611107e+00 1.12154749e+01 2.43189502e+01 32 2.07109326e+01 7.33886312e+00 2.46549213e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Mg (Configuration in file "config-F-Mg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 346.9634793089357 Forces: 1 -1.56821181e+01 -8.08205745e+00 -1.98434892e+01 2 -9.71900194e+00 -1.83947934e+01 -4.23433964e+01 3 -2.43592522e+00 -2.33914223e+01 2.51884804e+01 4 -2.33528683e+01 -6.90978552e+00 1.03605820e+01 5 1.79940780e+01 -2.95175984e+01 -3.55470739e+01 6 4.14503484e+01 -3.05691906e+01 -2.80952182e+01 7 4.21611515e+01 -4.32987490e+01 -2.11586345e+01 8 -3.68230644e+00 1.17159316e+01 2.53366816e+01 9 -2.77657534e+01 1.48715517e+01 -3.13666415e+01 10 -4.16495585e+00 1.44755579e+01 -2.02555984e+01 11 -1.15573780e+01 3.54449309e+01 1.94587460e+01 12 -1.78527530e+01 1.48567163e+01 5.82825522e+00 13 -3.11801675e+01 1.14365570e+01 -3.98059387e+01 14 4.30716119e+01 4.06688920e+01 -5.16354330e+01 15 3.21982533e+01 -3.17719529e+01 1.07606625e+01 16 -3.29516615e+01 3.48180699e+01 2.56836510e+01 17 -1.14791714e+01 -1.24410159e+01 1.51286477e+00 18 2.79882352e+01 -5.53075118e+01 -5.66865025e+01 19 -2.14577575e+01 -4.62022616e+01 1.25303173e+01 20 -4.96128495e+01 -1.22163860e+01 4.01808638e+01 21 -1.52260520e+01 -2.61548623e+01 1.29964956e+01 22 2.15916617e+01 8.43407139e+00 1.06370827e+01 23 1.80164053e+01 -1.63981069e+01 1.16122739e+01 24 2.69447178e+01 3.43496933e+01 2.45193391e+01 25 -5.41628341e+01 1.44417571e+01 -2.13573549e+01 26 -1.26200107e+01 3.86005647e+01 -2.72489616e+01 27 -2.74854969e+00 2.87201837e+01 7.63785195e+01 28 -1.05208161e+01 6.48344566e+00 8.96955446e+00 29 2.25243944e+01 -1.41407318e+01 -1.18264571e+01 30 3.04174740e+01 3.10099060e+01 3.25833035e+01 31 1.27327937e+01 5.93726614e+00 2.11425078e+01 32 2.10818052e+01 2.85313303e+01 3.14905187e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mg (Configuration in file "config-T-Mg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 346.9634793089357 Forces: 1 -1.56821181e+01 -8.08205745e+00 -1.98434892e+01 2 -9.71900194e+00 -1.83947934e+01 -4.23433964e+01 3 -2.43592522e+00 -2.33914223e+01 2.51884804e+01 4 -2.33528683e+01 -6.90978552e+00 1.03605820e+01 5 1.79940780e+01 -2.95175984e+01 -3.55470739e+01 6 4.14503484e+01 -3.05691906e+01 -2.80952182e+01 7 4.21611515e+01 -4.32987490e+01 -2.11586345e+01 8 -3.68230644e+00 1.17159316e+01 2.53366816e+01 9 -2.77657534e+01 1.48715517e+01 -3.13666415e+01 10 -4.16495585e+00 1.44755579e+01 -2.02555984e+01 11 -1.15573780e+01 3.54449309e+01 1.94587460e+01 12 -1.78527530e+01 1.48567163e+01 5.82825522e+00 13 -3.11801675e+01 1.14365570e+01 -3.98059387e+01 14 4.30716119e+01 4.06688920e+01 -5.16354330e+01 15 3.21982533e+01 -3.17719529e+01 1.07606625e+01 16 -3.29516615e+01 3.48180699e+01 2.56836510e+01 17 -1.14791714e+01 -1.24410159e+01 1.51286477e+00 18 2.79882352e+01 -5.53075118e+01 -5.66865025e+01 19 -2.14577575e+01 -4.62022616e+01 1.25303173e+01 20 -4.96128495e+01 -1.22163860e+01 4.01808638e+01 21 -1.52260520e+01 -2.61548623e+01 1.29964956e+01 22 2.15916617e+01 8.43407139e+00 1.06370827e+01 23 1.80164053e+01 -1.63981069e+01 1.16122739e+01 24 2.69447178e+01 3.43496933e+01 2.45193391e+01 25 -5.41628341e+01 1.44417571e+01 -2.13573549e+01 26 -1.26200107e+01 3.86005647e+01 -2.72489616e+01 27 -2.74854969e+00 2.87201837e+01 7.63785195e+01 28 -1.05208161e+01 6.48344566e+00 8.96955446e+00 29 2.25243944e+01 -1.41407318e+01 -1.18264571e+01 30 3.04174740e+01 3.10099060e+01 3.25833035e+01 31 1.27327937e+01 5.93726614e+00 2.11425078e+01 32 2.10818052e+01 2.85313303e+01 3.14905187e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Mo (Configuration in file "config-F-Mo.xyz") ----------------------------------------------------------------------------------------------------- Energy = 138.2373219435877 Forces: 1 -3.23930120e+00 -1.40525973e+01 -1.03234434e+01 2 6.95495135e+00 -3.56047477e+01 -2.14854178e+01 3 -9.74959174e+00 -2.68984679e+01 -1.59283911e+01 4 -4.18859050e+01 -4.62684808e+01 3.66195958e+01 5 -1.12247706e+01 -1.20189417e+01 -1.56969711e+01 6 2.76440562e+01 -1.46579920e+01 -1.28303024e+01 7 1.46375558e+01 -3.02340889e+01 -1.24007333e+01 8 3.13163761e+01 1.29980437e+00 -2.52088288e+01 9 -2.89944818e+01 4.73616190e+01 -5.48130354e+01 10 1.00016184e+01 2.31838960e+01 -1.15186683e+01 11 2.57801038e+01 4.20381542e+01 -3.83970568e+01 12 -3.22047441e+01 1.80065126e+01 -1.72470774e+01 13 -3.50499747e+00 2.97072521e+01 -1.12487182e+01 14 1.35784557e+01 9.32059505e+00 -1.27868459e+01 15 1.80507022e+01 -1.42589343e+00 -1.87585891e+01 16 -2.81404301e+01 2.09571844e+01 -1.76259464e+01 17 -1.52700922e+01 -5.90043120e+00 7.65252635e+00 18 -7.44606469e+00 -3.27217234e+01 2.74118447e+01 19 -1.74455218e+01 -2.56583697e+01 2.14830241e+01 20 -1.58292029e+01 -6.58167035e+00 1.47025354e+01 21 -7.47170729e+00 -3.36159210e+01 -1.51835357e+01 22 2.91452482e+01 9.74123480e+00 2.22732373e+01 23 2.74464048e+01 -9.85877080e+00 2.78458563e+01 24 1.77167887e+01 -1.12013889e+01 3.79100215e+01 25 -5.70511639e+01 7.30908244e+00 2.19607943e+01 26 1.61674653e+01 2.16962035e+01 2.38469403e+00 27 -1.56210760e+01 6.26561762e+00 3.35776311e+01 28 -1.68296947e+01 1.15809080e+01 1.64208769e+01 29 -1.28583014e+01 -2.10058071e+01 -5.05001625e+01 30 4.25700788e+01 2.87904502e+01 1.92106680e+01 31 4.15795835e+01 -6.99991085e+00 3.00688848e+01 32 2.17765786e+00 5.74466889e+01 4.24315333e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mo (Configuration in file "config-T-Mo.xyz") ----------------------------------------------------------------------------------------------------- Energy = 138.2373219435877 Forces: 1 -3.23930120e+00 -1.40525973e+01 -1.03234434e+01 2 6.95495135e+00 -3.56047477e+01 -2.14854178e+01 3 -9.74959174e+00 -2.68984679e+01 -1.59283911e+01 4 -4.18859050e+01 -4.62684808e+01 3.66195958e+01 5 -1.12247706e+01 -1.20189417e+01 -1.56969711e+01 6 2.76440562e+01 -1.46579920e+01 -1.28303024e+01 7 1.46375558e+01 -3.02340889e+01 -1.24007333e+01 8 3.13163761e+01 1.29980437e+00 -2.52088288e+01 9 -2.89944818e+01 4.73616190e+01 -5.48130354e+01 10 1.00016184e+01 2.31838960e+01 -1.15186683e+01 11 2.57801038e+01 4.20381542e+01 -3.83970568e+01 12 -3.22047441e+01 1.80065126e+01 -1.72470774e+01 13 -3.50499747e+00 2.97072521e+01 -1.12487182e+01 14 1.35784557e+01 9.32059505e+00 -1.27868459e+01 15 1.80507022e+01 -1.42589343e+00 -1.87585891e+01 16 -2.81404301e+01 2.09571844e+01 -1.76259464e+01 17 -1.52700922e+01 -5.90043120e+00 7.65252635e+00 18 -7.44606469e+00 -3.27217234e+01 2.74118447e+01 19 -1.74455218e+01 -2.56583697e+01 2.14830241e+01 20 -1.58292029e+01 -6.58167035e+00 1.47025354e+01 21 -7.47170729e+00 -3.36159210e+01 -1.51835357e+01 22 2.91452482e+01 9.74123480e+00 2.22732373e+01 23 2.74464048e+01 -9.85877080e+00 2.78458563e+01 24 1.77167887e+01 -1.12013889e+01 3.79100215e+01 25 -5.70511639e+01 7.30908244e+00 2.19607943e+01 26 1.61674653e+01 2.16962035e+01 2.38469403e+00 27 -1.56210760e+01 6.26561762e+00 3.35776311e+01 28 -1.68296947e+01 1.15809080e+01 1.64208769e+01 29 -1.28583014e+01 -2.10058071e+01 -5.05001625e+01 30 4.25700788e+01 2.87904502e+01 1.92106680e+01 31 4.15795835e+01 -6.99991085e+00 3.00688848e+01 32 2.17765786e+00 5.74466889e+01 4.24315333e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ni (Configuration in file "config-F-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -42.04336685703412 Forces: 1 -7.45612909e+00 3.96706753e-01 -5.93188055e+00 2 -1.87271957e+00 -4.71146172e+00 -1.15560863e+01 3 7.67479712e+00 -6.70742655e+00 5.14277413e+00 4 -7.34628356e+00 -1.39432123e+01 -8.94531329e+00 5 -1.00191622e-01 -4.99384092e+00 -1.34112969e+00 6 9.83068862e+00 -4.12686855e+00 -2.37582943e+00 7 2.39748685e+00 -6.98585343e+00 -6.65724692e+00 8 3.50333526e+00 -5.70816281e+00 7.54783000e+00 9 -9.92831922e+00 2.39303555e+00 -9.31435512e+00 10 -5.35744606e+00 3.25843569e+00 -9.10405479e+00 11 3.96657044e+00 7.59690546e+00 1.03501756e+01 12 -3.20930101e-01 1.83149013e+00 7.27774413e-01 13 1.35307540e+00 9.94807420e+00 -9.59724429e+00 14 3.22769171e+00 3.62639092e+00 -5.46709675e+00 15 5.08898211e+00 -6.66364366e+00 -2.24798922e+00 16 4.21228900e+00 4.87215552e+00 9.88156245e+00 17 -2.27844458e+00 -4.18196168e+00 3.18276665e+00 18 -1.64390817e+01 -4.60878150e+00 -1.82268007e+01 19 -3.24802561e+00 -4.03236529e+00 4.08522209e+00 20 -3.93359840e+00 -1.48793563e+00 4.60474820e+00 21 -4.45655482e+00 -1.67772376e+01 -1.03145707e+01 22 4.02250383e+00 1.01472416e+01 -6.70466854e+00 23 8.46985642e+00 -8.86566731e+00 9.59290593e+00 24 1.19132663e+01 7.47048156e+00 1.88251993e+01 25 -3.00908003e+00 1.36057226e+01 1.00352776e+01 26 -2.00624761e+01 1.24633238e+01 -7.45154482e+00 27 -4.75802305e+00 7.75688549e+00 1.53081291e+01 28 2.24222337e-01 9.80631383e-01 1.12719265e+00 29 7.39193434e+00 -2.33282200e+01 -2.54999164e+01 30 2.39606939e+00 8.90038426e+00 3.07964128e+00 31 1.26803674e+01 -3.22272056e+00 9.70799389e+00 32 2.21416698e+00 2.50974947e+01 2.75365342e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -42.04336685703412 Forces: 1 -7.45612909e+00 3.96706753e-01 -5.93188055e+00 2 -1.87271957e+00 -4.71146172e+00 -1.15560863e+01 3 7.67479712e+00 -6.70742655e+00 5.14277413e+00 4 -7.34628356e+00 -1.39432123e+01 -8.94531329e+00 5 -1.00191622e-01 -4.99384092e+00 -1.34112969e+00 6 9.83068862e+00 -4.12686855e+00 -2.37582943e+00 7 2.39748685e+00 -6.98585343e+00 -6.65724692e+00 8 3.50333526e+00 -5.70816281e+00 7.54783000e+00 9 -9.92831922e+00 2.39303555e+00 -9.31435512e+00 10 -5.35744606e+00 3.25843569e+00 -9.10405479e+00 11 3.96657044e+00 7.59690546e+00 1.03501756e+01 12 -3.20930101e-01 1.83149013e+00 7.27774413e-01 13 1.35307540e+00 9.94807420e+00 -9.59724429e+00 14 3.22769171e+00 3.62639092e+00 -5.46709675e+00 15 5.08898211e+00 -6.66364366e+00 -2.24798922e+00 16 4.21228900e+00 4.87215552e+00 9.88156245e+00 17 -2.27844458e+00 -4.18196168e+00 3.18276665e+00 18 -1.64390817e+01 -4.60878150e+00 -1.82268007e+01 19 -3.24802561e+00 -4.03236529e+00 4.08522209e+00 20 -3.93359840e+00 -1.48793563e+00 4.60474820e+00 21 -4.45655482e+00 -1.67772376e+01 -1.03145707e+01 22 4.02250383e+00 1.01472416e+01 -6.70466854e+00 23 8.46985642e+00 -8.86566731e+00 9.59290593e+00 24 1.19132663e+01 7.47048156e+00 1.88251993e+01 25 -3.00908003e+00 1.36057226e+01 1.00352776e+01 26 -2.00624761e+01 1.24633238e+01 -7.45154482e+00 27 -4.75802305e+00 7.75688549e+00 1.53081291e+01 28 2.24222337e-01 9.80631383e-01 1.12719265e+00 29 7.39193434e+00 -2.33282200e+01 -2.54999164e+01 30 2.39606939e+00 8.90038426e+00 3.07964128e+00 31 1.26803674e+01 -3.22272056e+00 9.70799389e+00 32 2.21416698e+00 2.50974947e+01 2.75365342e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pb (Configuration in file "config-F-Pb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 657.9388847846906 Forces: 1 -1.82936026e+01 -2.05430136e+01 -2.29441234e+01 2 2.16366251e+01 -1.11261524e+01 -7.33475220e+01 3 4.67771473e+01 -6.30159058e+01 -3.43098446e+01 4 -7.74210401e+01 -1.17275520e+01 5.71652848e+00 5 7.60356874e+00 -2.11655810e+01 -1.78045667e+01 6 2.19706153e+01 2.71051265e+00 -2.81706064e+01 7 2.74275153e+01 -4.42990122e+01 -1.73813045e+01 8 -2.82726737e+01 -4.42880667e+01 -1.36807317e+01 9 -4.60155446e+01 3.02055985e+00 -4.85036934e+01 10 -1.53877984e+01 5.71921730e+01 -4.67281066e+01 11 2.55336442e+01 -1.39811651e+01 1.01155504e+01 12 -4.61966063e+01 8.04957251e+01 -1.88071355e+01 13 4.05639865e+01 -2.46497175e+00 -6.07020790e+01 14 1.72705182e+01 1.27526339e+01 -1.85588926e+01 15 6.41725321e+01 4.64039653e+01 -4.41529755e+01 16 -5.47982181e+00 4.42563897e+01 -1.66628502e+01 17 -7.62117036e+01 -3.75929850e+01 3.39600460e+01 18 2.04446014e+01 2.63059097e+01 2.76883787e+01 19 -1.69920482e+01 -5.03450751e+01 3.31800751e+01 20 -3.68371704e+01 5.22497295e+00 2.36756732e+01 21 -1.18373004e+01 -4.54567235e+01 -4.31813197e+00 22 6.65647768e+01 -3.83230716e+01 5.26010711e+01 23 2.27234325e+01 -1.23651888e+01 1.84997460e+01 24 2.23476462e+01 1.27689674e+01 4.63455545e+01 25 -5.85398129e+01 -2.05515300e+01 2.73134754e+01 26 -3.91084389e+00 5.06999025e+01 2.41390136e+01 27 -1.56768340e+01 7.91357025e+00 3.62036571e+01 28 -1.89220349e+01 1.64216905e+01 2.35370224e+01 29 -3.25744420e+01 -1.58681350e+01 -1.39382998e+01 30 6.82964710e+01 3.98527698e+01 -2.42101714e+00 31 5.44399436e+01 -1.09514807e+01 5.69615878e+01 32 -1.92037464e+01 5.80458675e+01 6.24945013e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pb (Configuration in file "config-T-Pb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 657.9388847846906 Forces: 1 -1.82936026e+01 -2.05430136e+01 -2.29441234e+01 2 2.16366251e+01 -1.11261524e+01 -7.33475220e+01 3 4.67771473e+01 -6.30159058e+01 -3.43098446e+01 4 -7.74210401e+01 -1.17275520e+01 5.71652848e+00 5 7.60356874e+00 -2.11655810e+01 -1.78045667e+01 6 2.19706153e+01 2.71051265e+00 -2.81706064e+01 7 2.74275153e+01 -4.42990122e+01 -1.73813045e+01 8 -2.82726737e+01 -4.42880667e+01 -1.36807317e+01 9 -4.60155446e+01 3.02055985e+00 -4.85036934e+01 10 -1.53877984e+01 5.71921730e+01 -4.67281066e+01 11 2.55336442e+01 -1.39811651e+01 1.01155504e+01 12 -4.61966063e+01 8.04957251e+01 -1.88071355e+01 13 4.05639865e+01 -2.46497175e+00 -6.07020790e+01 14 1.72705182e+01 1.27526339e+01 -1.85588926e+01 15 6.41725321e+01 4.64039653e+01 -4.41529755e+01 16 -5.47982181e+00 4.42563897e+01 -1.66628502e+01 17 -7.62117036e+01 -3.75929850e+01 3.39600460e+01 18 2.04446014e+01 2.63059097e+01 2.76883787e+01 19 -1.69920482e+01 -5.03450751e+01 3.31800751e+01 20 -3.68371704e+01 5.22497295e+00 2.36756732e+01 21 -1.18373004e+01 -4.54567235e+01 -4.31813197e+00 22 6.65647768e+01 -3.83230716e+01 5.26010711e+01 23 2.27234325e+01 -1.23651888e+01 1.84997460e+01 24 2.23476462e+01 1.27689674e+01 4.63455545e+01 25 -5.85398129e+01 -2.05515300e+01 2.73134754e+01 26 -3.91084389e+00 5.06999025e+01 2.41390136e+01 27 -1.56768340e+01 7.91357025e+00 3.62036571e+01 28 -1.89220349e+01 1.64216905e+01 2.35370224e+01 29 -3.25744420e+01 -1.58681350e+01 -1.39382998e+01 30 6.82964710e+01 3.98527698e+01 -2.42101714e+00 31 5.44399436e+01 -1.09514807e+01 5.69615878e+01 32 -1.92037464e+01 5.80458675e+01 6.24945013e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pd (Configuration in file "config-F-Pd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 166.50377185410122 Forces: 1 -7.39667950e+00 -4.70989072e+00 -5.37184306e+00 2 5.91599554e+00 -1.86175805e+01 -2.38407653e+01 3 -2.66265254e+01 -2.01721515e+01 1.33437124e+01 4 -2.45195131e+01 -9.44229971e+00 1.15290945e+00 5 2.31436699e+01 -1.07872689e+01 -3.45976723e+01 6 1.30105024e+01 -1.43971499e+01 -8.50183304e+00 7 1.07931860e+01 -6.92946327e+00 -1.16852737e+00 8 2.89798430e+01 -3.42793062e-01 -3.77124082e+01 9 -3.17768405e+01 1.21769853e+01 -3.11960667e+01 10 -1.26144058e+01 2.16531539e+01 -2.00912970e+01 11 1.53654955e+01 1.74406907e+01 1.84919275e+01 12 -1.36189979e+01 1.97449895e+01 -1.07228247e+01 13 -3.36500682e+01 -2.88452584e+01 -4.07794065e+01 14 4.03225060e+01 4.28776223e+01 -3.81380946e+01 15 6.40060422e+01 -5.05172205e+01 2.34980201e+01 16 -4.23464546e+01 5.51443978e+01 2.58899625e+01 17 -1.16560387e+01 -8.87772367e+00 3.34859616e+00 18 -4.48409587e+01 1.33162053e+01 1.48304446e+01 19 -4.18985885e+01 -4.24506028e+01 2.89017736e+01 20 -1.94229620e+01 -1.20965608e+01 9.69021480e+00 21 2.71638620e+01 -5.29948285e+01 -1.18149348e+01 22 3.39427855e+01 -3.84819704e+01 -1.79289585e+01 23 4.37027197e+00 -5.38855383e+00 3.91828294e+00 24 3.69492831e+01 3.87281920e+01 4.57441466e+01 25 -2.04844917e+01 -7.62442319e+00 2.02759438e+00 26 -1.33412422e+01 1.43342847e+01 -1.92483213e+01 27 7.40717051e+00 1.25690862e+01 2.23579527e+01 28 -4.62363768e+00 8.49744555e+00 9.57870102e+00 29 -2.20658746e+01 2.14588262e+01 6.46278555e+00 30 2.03146340e+01 2.22903191e+01 9.33402485e+00 31 1.70347795e+01 1.86287060e+01 3.26479301e+01 32 2.21632520e+01 1.38148352e+01 2.98939743e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pd (Configuration in file "config-T-Pd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 166.50377185410122 Forces: 1 -7.39667950e+00 -4.70989072e+00 -5.37184306e+00 2 5.91599554e+00 -1.86175805e+01 -2.38407653e+01 3 -2.66265254e+01 -2.01721515e+01 1.33437124e+01 4 -2.45195131e+01 -9.44229971e+00 1.15290945e+00 5 2.31436699e+01 -1.07872689e+01 -3.45976723e+01 6 1.30105024e+01 -1.43971499e+01 -8.50183304e+00 7 1.07931860e+01 -6.92946327e+00 -1.16852737e+00 8 2.89798430e+01 -3.42793062e-01 -3.77124082e+01 9 -3.17768405e+01 1.21769853e+01 -3.11960667e+01 10 -1.26144058e+01 2.16531539e+01 -2.00912970e+01 11 1.53654955e+01 1.74406907e+01 1.84919275e+01 12 -1.36189979e+01 1.97449895e+01 -1.07228247e+01 13 -3.36500682e+01 -2.88452584e+01 -4.07794065e+01 14 4.03225060e+01 4.28776223e+01 -3.81380946e+01 15 6.40060422e+01 -5.05172205e+01 2.34980201e+01 16 -4.23464546e+01 5.51443978e+01 2.58899625e+01 17 -1.16560387e+01 -8.87772367e+00 3.34859616e+00 18 -4.48409587e+01 1.33162053e+01 1.48304446e+01 19 -4.18985885e+01 -4.24506028e+01 2.89017736e+01 20 -1.94229620e+01 -1.20965608e+01 9.69021480e+00 21 2.71638620e+01 -5.29948285e+01 -1.18149348e+01 22 3.39427855e+01 -3.84819704e+01 -1.79289585e+01 23 4.37027197e+00 -5.38855383e+00 3.91828294e+00 24 3.69492831e+01 3.87281920e+01 4.57441466e+01 25 -2.04844917e+01 -7.62442319e+00 2.02759438e+00 26 -1.33412422e+01 1.43342847e+01 -1.92483213e+01 27 7.40717051e+00 1.25690862e+01 2.23579527e+01 28 -4.62363768e+00 8.49744555e+00 9.57870102e+00 29 -2.20658746e+01 2.14588262e+01 6.46278555e+00 30 2.03146340e+01 2.22903191e+01 9.33402485e+00 31 1.70347795e+01 1.86287060e+01 3.26479301e+01 32 2.21632520e+01 1.38148352e+01 2.98939743e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Pt (Configuration in file "config-F-Pt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 43.459302925824765 Forces: 1 -5.73966874e+00 -9.06177216e+00 -6.63286091e+00 2 2.34318235e+00 -8.05181979e+00 -2.33409455e+01 3 -1.68475772e+01 -3.36918934e+01 -1.23969428e+01 4 -1.98908302e+01 -5.01740911e-01 4.70952102e+00 5 8.34728154e-01 -1.58650381e+01 -1.29239319e+01 6 1.44909394e+01 -4.86675503e-01 -1.15840975e+01 7 1.61573629e+01 -1.43611631e+01 -3.55687397e+00 8 1.70514349e+01 6.88541405e+00 -1.56681743e+01 9 -1.16131987e+01 7.57679145e+00 -8.97640445e+00 10 -1.07361000e+01 2.17991057e+01 -6.49109150e+00 11 -1.41822733e+01 1.38005612e+01 8.88546606e+00 12 -6.43630795e+00 3.39454671e+00 -1.72271858e+00 13 1.02526368e+01 -1.93022216e+00 -2.47521406e+01 14 9.50763176e+00 1.55462945e+01 -1.38956239e+01 15 1.70384147e+01 -4.79608243e+00 3.54188572e+00 16 -6.85291296e+00 1.86763893e+01 -9.44262502e+00 17 -2.13865960e+01 -1.85771284e+01 -1.01484134e+01 18 -1.73649981e+01 1.11809475e+01 7.14486607e+00 19 3.99418966e+00 -1.30412313e+01 2.03456574e+01 20 -1.16313355e+01 8.36393918e+00 1.45401432e+01 21 9.29512589e+00 -3.44577998e+01 7.95117747e+00 22 4.23085847e+01 -1.44859989e+01 -7.03341101e+00 23 7.61685765e+00 -7.72265502e+00 6.40603427e+00 24 -1.06057197e+01 -1.61713150e+01 4.11043804e+01 25 -2.18108799e+01 4.11210232e-01 -5.74524370e+00 26 7.86595611e+00 1.79916816e+01 -1.51364395e+01 27 9.18558657e+00 -6.61084530e+00 2.58617098e+01 28 -2.30659224e+01 1.28909820e+01 1.57196112e+01 29 -1.59641323e+01 2.89566566e+01 -6.10931775e+00 30 2.32249716e+01 1.06696550e+01 4.99266279e+00 31 2.57829387e+01 1.22369985e+01 2.38319115e+01 32 -2.82208903e+00 9.43220794e+00 1.05222293e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Pt (Configuration in file "config-T-Pt.xyz") ----------------------------------------------------------------------------------------------------- Energy = 43.459302925824765 Forces: 1 -5.73966874e+00 -9.06177216e+00 -6.63286091e+00 2 2.34318235e+00 -8.05181979e+00 -2.33409455e+01 3 -1.68475772e+01 -3.36918934e+01 -1.23969428e+01 4 -1.98908302e+01 -5.01740911e-01 4.70952102e+00 5 8.34728154e-01 -1.58650381e+01 -1.29239319e+01 6 1.44909394e+01 -4.86675503e-01 -1.15840975e+01 7 1.61573629e+01 -1.43611631e+01 -3.55687397e+00 8 1.70514349e+01 6.88541405e+00 -1.56681743e+01 9 -1.16131987e+01 7.57679145e+00 -8.97640445e+00 10 -1.07361000e+01 2.17991057e+01 -6.49109150e+00 11 -1.41822733e+01 1.38005612e+01 8.88546606e+00 12 -6.43630795e+00 3.39454671e+00 -1.72271858e+00 13 1.02526368e+01 -1.93022216e+00 -2.47521406e+01 14 9.50763176e+00 1.55462945e+01 -1.38956239e+01 15 1.70384147e+01 -4.79608243e+00 3.54188572e+00 16 -6.85291296e+00 1.86763893e+01 -9.44262502e+00 17 -2.13865960e+01 -1.85771284e+01 -1.01484134e+01 18 -1.73649981e+01 1.11809475e+01 7.14486607e+00 19 3.99418966e+00 -1.30412313e+01 2.03456574e+01 20 -1.16313355e+01 8.36393918e+00 1.45401432e+01 21 9.29512589e+00 -3.44577998e+01 7.95117747e+00 22 4.23085847e+01 -1.44859989e+01 -7.03341101e+00 23 7.61685765e+00 -7.72265502e+00 6.40603427e+00 24 -1.06057197e+01 -1.61713150e+01 4.11043804e+01 25 -2.18108799e+01 4.11210232e-01 -5.74524370e+00 26 7.86595611e+00 1.79916816e+01 -1.51364395e+01 27 9.18558657e+00 -6.61084530e+00 2.58617098e+01 28 -2.30659224e+01 1.28909820e+01 1.57196112e+01 29 -1.59641323e+01 2.89566566e+01 -6.10931775e+00 30 2.32249716e+01 1.06696550e+01 4.99266279e+00 31 2.57829387e+01 1.22369985e+01 2.38319115e+01 32 -2.82208903e+00 9.43220794e+00 1.05222293e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ta (Configuration in file "config-F-Ta.xyz") ----------------------------------------------------------------------------------------------------- Energy = 286.51610558685707 Forces: 1 -7.87825501e+00 -5.28552641e+00 -6.45075281e+00 2 -2.44767160e+01 -5.85105983e+00 -2.90319600e+01 3 -2.32433625e+01 -3.26353912e+01 6.67450486e+00 4 -4.32383947e+01 -4.70915604e+01 -3.31520293e+01 5 7.10429683e+00 -4.00830255e+01 -2.87784861e+01 6 2.59860442e+01 1.42062702e+01 -1.39919468e+01 7 3.79328656e+01 -1.93516425e+01 -1.34671944e+01 8 -2.48079633e+00 2.01962945e+01 4.21520102e+00 9 -2.95569752e+01 7.59977761e+00 -4.24435031e+01 10 -2.08080415e+01 5.60239295e+01 -4.14367102e+01 11 3.20090439e+01 -3.12186916e+01 -3.31299923e+01 12 -7.13391951e+01 7.25218801e+01 -4.60047514e+00 13 2.95958946e+01 -2.36181057e+01 -4.29239080e+01 14 3.59046212e+01 1.49101451e+01 -2.86184218e+01 15 4.15319800e+01 3.06187168e+00 -3.43324078e+01 16 1.34404614e+00 5.64608957e+01 1.36532647e+01 17 -1.53532553e+01 -2.25556511e+01 -1.91913207e+01 18 4.68066488e+01 -7.06233244e+01 2.33794822e+01 19 1.43721835e+01 -1.29975132e+01 1.39563305e+01 20 -1.53683538e+01 1.28854268e+01 2.48174156e+01 21 -2.95506674e+01 -3.72525177e+01 -6.50747260e-01 22 3.34733854e+01 -2.16533763e+01 -3.08783069e+01 23 7.44621511e+01 -8.41289704e+01 1.90350808e+01 24 -8.21650802e+01 3.30342271e+01 6.43178852e+01 25 -7.47006829e+01 2.78501538e+01 4.74566511e+01 26 -4.09175638e+01 1.13435130e+02 -2.03946712e+01 27 -1.18601563e+01 -6.46773699e+01 9.78136587e+01 28 -1.50387716e+01 9.11476155e+00 1.33799208e+01 29 1.41867759e+01 -4.88535847e+01 -1.13114483e+01 30 9.05184319e+01 3.63650908e+01 -3.35531618e+01 31 3.56752529e+01 3.37306363e+01 6.05320897e+01 32 -1.29273542e+01 5.64808206e+01 7.91059587e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ta (Configuration in file "config-T-Ta.xyz") ----------------------------------------------------------------------------------------------------- Energy = 286.51610558685707 Forces: 1 -7.87825501e+00 -5.28552641e+00 -6.45075281e+00 2 -2.44767160e+01 -5.85105983e+00 -2.90319600e+01 3 -2.32433625e+01 -3.26353912e+01 6.67450486e+00 4 -4.32383947e+01 -4.70915604e+01 -3.31520293e+01 5 7.10429683e+00 -4.00830255e+01 -2.87784861e+01 6 2.59860442e+01 1.42062702e+01 -1.39919468e+01 7 3.79328656e+01 -1.93516425e+01 -1.34671944e+01 8 -2.48079633e+00 2.01962945e+01 4.21520102e+00 9 -2.95569752e+01 7.59977761e+00 -4.24435031e+01 10 -2.08080415e+01 5.60239295e+01 -4.14367102e+01 11 3.20090439e+01 -3.12186916e+01 -3.31299923e+01 12 -7.13391951e+01 7.25218801e+01 -4.60047514e+00 13 2.95958946e+01 -2.36181057e+01 -4.29239080e+01 14 3.59046212e+01 1.49101451e+01 -2.86184218e+01 15 4.15319800e+01 3.06187168e+00 -3.43324078e+01 16 1.34404614e+00 5.64608957e+01 1.36532647e+01 17 -1.53532553e+01 -2.25556511e+01 -1.91913207e+01 18 4.68066488e+01 -7.06233244e+01 2.33794822e+01 19 1.43721835e+01 -1.29975132e+01 1.39563305e+01 20 -1.53683538e+01 1.28854268e+01 2.48174156e+01 21 -2.95506674e+01 -3.72525177e+01 -6.50747260e-01 22 3.34733854e+01 -2.16533763e+01 -3.08783069e+01 23 7.44621511e+01 -8.41289704e+01 1.90350808e+01 24 -8.21650802e+01 3.30342271e+01 6.43178852e+01 25 -7.47006829e+01 2.78501538e+01 4.74566511e+01 26 -4.09175638e+01 1.13435130e+02 -2.03946712e+01 27 -1.18601563e+01 -6.46773699e+01 9.78136587e+01 28 -1.50387716e+01 9.11476155e+00 1.33799208e+01 29 1.41867759e+01 -4.88535847e+01 -1.13114483e+01 30 9.05184319e+01 3.63650908e+01 -3.35531618e+01 31 3.56752529e+01 3.37306363e+01 6.05320897e+01 32 -1.29273542e+01 5.64808206e+01 7.91059587e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ti (Configuration in file "config-F-Ti.xyz") ----------------------------------------------------------------------------------------------------- Energy = 179.66091194044046 Forces: 1 -8.07692551e+00 -1.64527305e+01 -1.73901372e+01 2 1.07532912e+01 7.17487934e-01 -1.70662487e+01 3 1.57480156e+01 -1.43397686e+01 -4.52448503e+00 4 -1.95019059e+01 1.55767731e+01 1.04954501e+01 5 2.59854258e+00 -1.10260226e+01 -1.69541672e+01 6 1.63933664e+01 -1.01796208e+01 -2.22757343e+01 7 1.89527526e+01 -2.90905191e+01 1.64401398e-01 8 -2.55535366e+01 -1.44944624e+01 -1.34394578e+01 9 -1.86689837e+01 -4.71022517e+00 -1.32516470e+01 10 -2.56788047e+00 1.76153068e+01 -2.09036243e+01 11 -1.43592348e+01 -1.28604664e+01 -2.65698962e+01 12 -2.43457215e+01 6.60104742e+01 -5.77489308e+01 13 -1.46366929e+01 -1.03079379e+01 -2.98550914e+01 14 2.34653509e+01 2.06288454e+01 -4.12837832e+00 15 3.18505844e+01 4.36312025e+01 -3.89919933e+01 16 1.57537620e+01 3.22837862e+01 1.45359345e+01 17 -2.54670780e+01 -9.02938845e+00 1.24635684e+01 18 -1.96762357e+01 -1.61152738e+01 -1.11149725e+01 19 -9.36874669e+00 -9.72391756e+00 2.32149079e+01 20 -1.37709501e+01 1.03709253e-01 9.24286951e+00 21 1.81698092e+01 -2.19748626e+01 -1.20086087e+01 22 3.19874768e+01 -4.57754979e+01 4.85243999e+01 23 1.45006357e+01 -1.06635379e+01 9.16483934e+00 24 3.62717710e+00 -2.74230339e+01 4.05185305e+01 25 -3.86182034e+01 -6.92585416e+01 4.73724194e+01 26 1.84952146e+01 4.46602908e+01 1.15924860e+01 27 -2.64830675e+01 1.05046192e+01 4.68013063e+01 28 -1.17932315e+01 1.20350479e+01 1.86857538e+01 29 1.21481723e+01 2.27223795e+01 -1.85164405e+01 30 2.60157803e+01 2.97390976e+01 -2.14506572e+01 31 2.62565696e+01 -8.69549023e+00 3.09391609e+01 32 -1.38281072e+01 2.58922769e+01 2.24744423e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ti (Configuration in file "config-T-Ti.xyz") ----------------------------------------------------------------------------------------------------- Energy = 179.66091194044046 Forces: 1 -8.07692551e+00 -1.64527305e+01 -1.73901372e+01 2 1.07532912e+01 7.17487934e-01 -1.70662487e+01 3 1.57480156e+01 -1.43397686e+01 -4.52448503e+00 4 -1.95019059e+01 1.55767731e+01 1.04954501e+01 5 2.59854258e+00 -1.10260226e+01 -1.69541672e+01 6 1.63933664e+01 -1.01796208e+01 -2.22757343e+01 7 1.89527526e+01 -2.90905191e+01 1.64401398e-01 8 -2.55535366e+01 -1.44944624e+01 -1.34394578e+01 9 -1.86689837e+01 -4.71022517e+00 -1.32516470e+01 10 -2.56788047e+00 1.76153068e+01 -2.09036243e+01 11 -1.43592348e+01 -1.28604664e+01 -2.65698962e+01 12 -2.43457215e+01 6.60104742e+01 -5.77489308e+01 13 -1.46366929e+01 -1.03079379e+01 -2.98550914e+01 14 2.34653509e+01 2.06288454e+01 -4.12837832e+00 15 3.18505844e+01 4.36312025e+01 -3.89919933e+01 16 1.57537620e+01 3.22837862e+01 1.45359345e+01 17 -2.54670780e+01 -9.02938845e+00 1.24635684e+01 18 -1.96762357e+01 -1.61152738e+01 -1.11149725e+01 19 -9.36874669e+00 -9.72391756e+00 2.32149079e+01 20 -1.37709501e+01 1.03709253e-01 9.24286951e+00 21 1.81698092e+01 -2.19748626e+01 -1.20086087e+01 22 3.19874768e+01 -4.57754979e+01 4.85243999e+01 23 1.45006357e+01 -1.06635379e+01 9.16483934e+00 24 3.62717710e+00 -2.74230339e+01 4.05185305e+01 25 -3.86182034e+01 -6.92585416e+01 4.73724194e+01 26 1.84952146e+01 4.46602908e+01 1.15924860e+01 27 -2.64830675e+01 1.05046192e+01 4.68013063e+01 28 -1.17932315e+01 1.20350479e+01 1.86857538e+01 29 1.21481723e+01 2.27223795e+01 -1.85164405e+01 30 2.60157803e+01 2.97390976e+01 -2.14506572e+01 31 2.62565696e+01 -8.69549023e+00 3.09391609e+01 32 -1.38281072e+01 2.58922769e+01 2.24744423e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = W (Configuration in file "config-F-W.xyz") ----------------------------------------------------------------------------------------------------- Energy = 144.94422311994032 Forces: 1 -3.03010443e+01 -3.94025217e+01 -4.78195510e+01 2 4.49219929e+01 -2.54682162e+01 -5.39578907e+01 3 2.21852496e+01 -4.40588081e+01 7.58724935e+00 4 -5.46509103e+01 1.94203466e+01 4.10791645e+01 5 -2.95102904e+01 -2.05320278e+01 -4.04617659e+01 6 2.21596314e+01 8.13960686e+00 -2.56238094e+01 7 4.38832107e+01 -2.64987933e+01 2.81775866e+01 8 -1.81537125e+01 -1.63149468e+01 -3.96895403e+01 9 -5.11196855e+01 2.85824517e+01 -2.82248778e+01 10 -2.73540998e+01 4.28496729e+01 -2.98338254e+01 11 -8.19704425e+00 1.94674439e+01 1.62702008e+01 12 -2.16198311e+01 2.38065668e+01 -1.67800852e+01 13 1.69796271e+01 -3.16420662e+01 -4.25795919e+01 14 2.62932025e+01 3.39098988e+01 -3.15531872e+01 15 4.03155484e+01 -1.22784023e+01 1.03497229e+01 16 5.16796729e+00 4.35881798e+01 1.87219773e+01 17 -3.66134610e+01 -4.26878081e+01 -2.34068908e+01 18 -1.13293548e+01 4.02021446e+00 -2.52266949e+00 19 3.17224718e+00 -2.95139296e+01 4.51704736e+01 20 -3.06265000e+01 2.41623585e+01 4.55823518e+01 21 2.11259694e+01 -3.84139872e+01 -1.13697249e+01 22 7.31186497e+01 -3.34385448e+01 6.42535817e+00 23 1.58114372e+01 -1.45039080e+01 1.05673102e+01 24 -1.69669811e+01 -2.55195747e+01 4.89322812e+01 25 -2.79487358e+01 -6.34569957e+00 3.64198885e+00 26 7.22021694e+00 2.81238387e+01 -3.70919773e+00 27 -1.90970807e+01 -1.33959948e+01 3.00494217e+01 28 -2.30150683e+01 1.75599337e+01 2.04654489e+01 29 -1.62845141e+01 4.46436700e+01 -1.43510869e+00 30 1.57065813e+01 1.92565965e+01 5.93743009e+00 31 4.81457975e+01 2.04873209e+01 3.42918361e+01 32 1.65809850e+01 4.19971289e+01 2.57179143e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = W (Configuration in file "config-T-W.xyz") ----------------------------------------------------------------------------------------------------- Energy = 144.94422311994032 Forces: 1 -3.03010443e+01 -3.94025217e+01 -4.78195510e+01 2 4.49219929e+01 -2.54682162e+01 -5.39578907e+01 3 2.21852496e+01 -4.40588081e+01 7.58724935e+00 4 -5.46509103e+01 1.94203466e+01 4.10791645e+01 5 -2.95102904e+01 -2.05320278e+01 -4.04617659e+01 6 2.21596314e+01 8.13960686e+00 -2.56238094e+01 7 4.38832107e+01 -2.64987933e+01 2.81775866e+01 8 -1.81537125e+01 -1.63149468e+01 -3.96895403e+01 9 -5.11196855e+01 2.85824517e+01 -2.82248778e+01 10 -2.73540998e+01 4.28496729e+01 -2.98338254e+01 11 -8.19704425e+00 1.94674439e+01 1.62702008e+01 12 -2.16198311e+01 2.38065668e+01 -1.67800852e+01 13 1.69796271e+01 -3.16420662e+01 -4.25795919e+01 14 2.62932025e+01 3.39098988e+01 -3.15531872e+01 15 4.03155484e+01 -1.22784023e+01 1.03497229e+01 16 5.16796729e+00 4.35881798e+01 1.87219773e+01 17 -3.66134610e+01 -4.26878081e+01 -2.34068908e+01 18 -1.13293548e+01 4.02021446e+00 -2.52266949e+00 19 3.17224718e+00 -2.95139296e+01 4.51704736e+01 20 -3.06265000e+01 2.41623585e+01 4.55823518e+01 21 2.11259694e+01 -3.84139872e+01 -1.13697249e+01 22 7.31186497e+01 -3.34385448e+01 6.42535817e+00 23 1.58114372e+01 -1.45039080e+01 1.05673102e+01 24 -1.69669811e+01 -2.55195747e+01 4.89322812e+01 25 -2.79487358e+01 -6.34569957e+00 3.64198885e+00 26 7.22021694e+00 2.81238387e+01 -3.70919773e+00 27 -1.90970807e+01 -1.33959948e+01 3.00494217e+01 28 -2.30150683e+01 1.75599337e+01 2.04654489e+01 29 -1.62845141e+01 4.46436700e+01 -1.43510869e+00 30 1.57065813e+01 1.92565965e+01 5.93743009e+00 31 4.81457975e+01 2.04873209e+01 3.42918361e+01 32 1.65809850e+01 4.19971289e+01 2.57179143e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Zr (Configuration in file "config-F-Zr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 422.6432897478258 Forces: 1 -2.28029987e+01 -2.98761119e+01 -2.84703862e+01 2 1.05381759e+01 -1.56471301e+01 -4.97076159e+01 3 -9.36516522e+00 -4.72477719e+01 -7.99670116e+00 4 -5.04242756e+01 -5.96751938e+00 2.30893961e+01 5 -9.33959023e+00 -3.98155221e+01 -5.00335632e+01 6 6.14078673e+01 -1.22816796e+01 -4.79236873e+01 7 5.00131431e+01 -4.21405310e+01 1.12199511e+01 8 -2.47198023e+01 1.67146495e+01 2.60912628e+01 9 -5.47399821e+01 1.18120575e+01 -5.25153413e+01 10 1.15211779e+01 4.47372296e+01 -4.65514915e+01 11 2.81062812e+01 -1.88613288e+01 1.92168404e+01 12 -5.31256850e+01 4.45390472e+01 -1.09361681e+01 13 -1.61599229e+01 2.17110046e+01 -4.58828881e+01 14 1.86505694e+01 1.98582369e+01 -1.95352427e+01 15 5.18957895e+01 9.35285548e+00 1.19704231e+00 16 -2.87205131e+00 4.86533560e+01 -1.21742326e+01 17 -4.24705544e+01 -4.00941959e+01 -3.05141767e+00 18 7.09255645e+00 2.74572292e+01 -4.40630239e+00 19 -2.29175992e+01 -4.41007850e+01 4.99815668e+01 20 -2.90129080e+01 -5.84933601e+00 4.18641574e+01 21 1.99653857e+01 -5.01006776e+01 -1.15335183e+01 22 4.49485593e+01 -1.11130554e+01 -1.14450141e+01 23 3.20277421e+01 -2.92717670e+01 2.37729512e+01 24 -2.59151244e-01 2.09559813e+01 4.84567712e+01 25 -4.64645947e+01 -1.81010448e+01 -1.61333859e+01 26 1.32943216e+01 5.64700793e+01 1.23498070e+01 27 -9.49406224e+00 -9.71135439e+00 4.81741014e+01 28 -2.78660084e+01 3.55169069e+01 3.91832044e+01 29 -5.90656874e+00 -2.45193158e+01 -1.01629590e+01 30 4.90708089e+01 3.97306566e+01 -1.12466091e+01 31 3.38450939e+01 7.99435919e-01 5.28678272e+01 32 -4.43655205e+00 4.63904006e+01 4.22416454e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Zr (Configuration in file "config-T-Zr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 422.6432897478258 Forces: 1 -2.28029987e+01 -2.98761119e+01 -2.84703862e+01 2 1.05381759e+01 -1.56471301e+01 -4.97076159e+01 3 -9.36516522e+00 -4.72477719e+01 -7.99670116e+00 4 -5.04242756e+01 -5.96751938e+00 2.30893961e+01 5 -9.33959023e+00 -3.98155221e+01 -5.00335632e+01 6 6.14078673e+01 -1.22816796e+01 -4.79236873e+01 7 5.00131431e+01 -4.21405310e+01 1.12199511e+01 8 -2.47198023e+01 1.67146495e+01 2.60912628e+01 9 -5.47399821e+01 1.18120575e+01 -5.25153413e+01 10 1.15211779e+01 4.47372296e+01 -4.65514915e+01 11 2.81062812e+01 -1.88613288e+01 1.92168404e+01 12 -5.31256850e+01 4.45390472e+01 -1.09361681e+01 13 -1.61599229e+01 2.17110046e+01 -4.58828881e+01 14 1.86505694e+01 1.98582369e+01 -1.95352427e+01 15 5.18957895e+01 9.35285548e+00 1.19704231e+00 16 -2.87205131e+00 4.86533560e+01 -1.21742326e+01 17 -4.24705544e+01 -4.00941959e+01 -3.05141767e+00 18 7.09255645e+00 2.74572292e+01 -4.40630239e+00 19 -2.29175992e+01 -4.41007850e+01 4.99815668e+01 20 -2.90129080e+01 -5.84933601e+00 4.18641574e+01 21 1.99653857e+01 -5.01006776e+01 -1.15335183e+01 22 4.49485593e+01 -1.11130554e+01 -1.14450141e+01 23 3.20277421e+01 -2.92717670e+01 2.37729512e+01 24 -2.59151244e-01 2.09559813e+01 4.84567712e+01 25 -4.64645947e+01 -1.81010448e+01 -1.61333859e+01 26 1.32943216e+01 5.64700793e+01 1.23498070e+01 27 -9.49406224e+00 -9.71135439e+00 4.81741014e+01 28 -2.78660084e+01 3.55169069e+01 3.91832044e+01 29 -5.90656874e+00 -2.45193158e+01 -1.01629590e+01 30 4.90708089e+01 3.97306566e+01 -1.12466091e+01 31 3.38450939e+01 7.99435919e-01 5.28678272e+01 32 -4.43655205e+00 4.63904006e+01 4.22416454e+01 MIXED STRUCTURE (pbc=False)-- Species = Ag Al Au Co Cu Fe Mg Mo Ni Pb Pd Pt Ta Ti W Zr (Configuration in file "config-F-AgAlAuCoCuFeMgMoNiPbPdPtTaTiWZr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 380.7548838608095 Forces: 1 -2.42682987e+01 -2.14740226e+01 -2.38448665e+01 2 6.87272901e+01 1.14939165e+01 -1.48958071e+02 3 2.31891804e+01 -1.12135830e+02 4.76894854e+01 4 -1.67463926e+02 1.56633277e+01 9.25552951e+01 5 2.69420161e+01 -2.07321367e+01 -2.42755619e+01 6 2.87011233e+01 -1.68749280e+01 -1.35680214e+01 7 9.67887034e+00 -2.73175889e+01 -2.49800364e+01 8 5.20859827e+01 -2.65961938e+01 -7.54924262e+00 9 -3.61415785e+01 1.85039453e+01 -4.68717775e+01 10 4.65160651e-01 2.25372011e+01 -3.89570705e+01 11 2.37363969e+00 7.13053044e+01 3.30044775e+01 12 -1.97672965e+01 2.27864419e+01 1.33613475e+01 13 -7.66598781e-01 1.03701769e+01 -5.97918861e+01 14 1.10180335e+01 2.43211263e+01 -2.07171632e+01 15 4.41891288e+01 -3.26996080e+01 -4.18682317e+01 16 3.02753334e+01 2.86997847e+01 -1.33755937e+01 17 -3.73040393e+01 -6.65198633e+01 -6.65984117e+01 18 -1.31618874e+01 1.24520611e+01 1.97932994e+01 19 7.99775391e+00 -1.02710455e+02 4.39834565e+01 20 -7.73529767e+01 6.73988114e+01 5.52985278e+01 21 -2.69594336e+01 -4.23275997e+01 -7.55381544e-01 22 4.78351317e+01 3.07524499e+01 1.75430950e+01 23 2.53150325e+01 -2.12680004e+01 2.35776583e+01 24 5.01564692e+01 5.19671138e+01 3.09578705e+01 25 -1.45053088e+01 5.95913216e+00 -1.36133121e+01 26 -3.41229187e+01 1.10953230e+01 2.26653641e+01 27 8.99398688e+00 1.66955853e+01 1.82146299e+01 28 -1.31277236e+01 1.34838823e+01 1.71752345e+01 29 -3.49234943e+01 -2.41123379e+01 2.67096443e+01 30 5.25099063e+01 6.88042928e+01 2.61821016e+01 31 1.89586231e+01 -1.50340969e+01 2.40221722e+01 32 -9.54718127e+00 2.55127851e+01 3.29909687e+01 MIXED STRUCTURE (pbc=True)-- Species = Ag Al Au Co Cu Fe Mg Mo Ni Pb Pd Pt Ta Ti W Zr (Configuration in file "config-T-AgAlAuCoCuFeMgMoNiPbPdPtTaTiWZr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 533.7209186913265 Forces: 1 -2.30962489e+01 -1.80085185e+01 -1.88039314e+01 2 6.42549754e+01 1.54723068e+01 -1.33124979e+02 3 2.11323740e+01 -8.31240130e+01 6.13950278e+01 4 -1.39481298e+02 1.68149717e+01 1.01180675e+02 5 4.72459455e+01 -9.69833094e+00 1.02395191e+01 6 4.44801167e+00 2.95295783e+00 9.64122087e+00 7 -1.44216410e+00 -1.67280716e+01 -2.81855112e+01 8 5.24945770e+01 -2.41562221e+01 -3.58065103e+00 9 -2.98374199e+01 2.39398648e+01 -4.32352563e+01 10 -6.76261695e+00 -2.80090195e+01 -3.46267357e+01 11 5.83165785e+00 7.10089694e+01 3.87274461e+01 12 -8.73550184e+00 1.50450768e-01 2.14186101e+01 13 3.28163134e+00 1.96723468e+01 -4.30383284e+01 14 -3.71505044e+00 1.71512242e+01 -2.20308175e+01 15 2.62339070e+01 -3.33235694e+01 -3.94888109e+01 16 3.15681361e+01 2.02535590e+01 -1.12339877e+01 17 -4.19645215e-01 -7.83179924e+01 -6.31310604e+01 18 -1.24244012e+01 1.31714380e+01 1.98265740e+01 19 8.34347536e+00 -9.26393224e+01 1.69528840e+01 20 -4.51598995e+01 7.92427898e+01 5.48596780e+01 21 -2.62445051e+01 -3.34730412e+01 1.39029360e-01 22 -2.85255241e+00 4.55084927e+01 2.98885819e+00 23 9.17140374e+00 -4.00783488e+01 -1.15073122e+00 24 5.15574977e+01 6.43175836e+01 -1.62988652e+01 25 3.31261066e+00 1.95626587e-01 -1.04516151e+01 26 -3.20613690e+01 2.10795040e+00 2.02670830e+01 27 1.05918205e+01 1.78304607e+01 3.44166967e+00 28 -1.33660476e+01 9.49524596e+00 1.25910175e+01 29 -3.61266537e+01 -2.45250098e+01 2.62224047e+01 30 3.85512860e+01 6.33414406e+01 3.08803493e+01 31 1.54729511e+01 -1.06125430e+01 1.73892172e+01 32 -1.17668872e+01 1.00663230e+01 2.02200177e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==3266765== Memcheck, a memory error detector ==3266765== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==3266765== Using Valgrind-3.15.0 and LibVEX; rerun with -h for copyright info ==3266765== Command: python runner2.py EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==3266765== ==3266765== Conditional jump or move depends on uninitialised value(s) ==3266765== at 0x619C487: NpyIter_GetInnerFixedStrideArray (in /usr/local/lib/python3.8/dist-packages/numpy/core/_multiarray_umath.cpython-38-x86_64-linux-gnu.so) ==3266765== by 0x6298CFC: execute_ufunc_loop (in /usr/local/lib/python3.8/dist-packages/numpy/core/_multiarray_umath.cpython-38-x86_64-linux-gnu.so) ==3266765== by 0x62A1E77: ufunc_generic_fastcall (in /usr/local/lib/python3.8/dist-packages/numpy/core/_multiarray_umath.cpython-38-x86_64-linux-gnu.so) ==3266765== by 0x5D2C50: ??? (in /usr/bin/python3.8) ==3266765== by 0x5D2F14: PyObject_CallFunctionObjArgs (in /usr/bin/python3.8) ==3266765== by 0x61AEAC5: array_add (in /usr/local/lib/python3.8/dist-packages/numpy/core/_multiarray_umath.cpython-38-x86_64-linux-gnu.so) ==3266765== by 0x4E64CE: PyNumber_Add (in /usr/bin/python3.8) ==3266765== by 0x547A41: _PyEval_EvalFrameDefault (in /usr/bin/python3.8) ==3266765== by 0x5D5845: _PyFunction_Vectorcall (in /usr/bin/python3.8) ==3266765== by 0x547446: _PyEval_EvalFrameDefault (in /usr/bin/python3.8) ==3266765== by 0x545529: _PyEval_EvalCodeWithName (in /usr/bin/python3.8) ==3266765== by 0x5D5A22: _PyFunction_Vectorcall (in /usr/bin/python3.8) ==3266765== ==3266765== ==3266765== HEAP SUMMARY: ==3266765== in use at exit: 2,279,758 bytes in 1,715 blocks ==3266765== total heap usage: 438,595 allocs, 436,880 frees, 5,972,248,492 bytes allocated ==3266765== ==3266765== LEAK SUMMARY: ==3266765== definitely lost: 0 bytes in 0 blocks ==3266765== indirectly lost: 0 bytes in 0 blocks ==3266765== possibly lost: 188,754 bytes in 107 blocks ==3266765== still reachable: 2,090,972 bytes in 1,607 blocks ==3266765== of which reachable via heuristic: ==3266765== stdstring : 38 bytes in 1 blocks ==3266765== suppressed: 32 bytes in 1 blocks ==3266765== Rerun with --leak-check=full to see details of leaked memory ==3266765== ==3266765== Use --track-origins=yes to see where uninitialised values come from ==3266765== For lists of detected and suppressed errors, rerun with: -s ==3266765== ERROR SUMMARY: 118 errors from 1 contexts (suppressed: 18370 from 549) ================================================================================ 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.