element(s): ['O', 'Ta'] AFLOW prototype label: AB2_cI24_217_c_abc Parameter names: ['a', 'x3', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5881', '0.35589373', '0.2148287'] model name: Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0.35589373 0.35589373 0.35589373] [0. 0. 0. ] [0. 0.5 0.5 ] [0.2148287 0.2148287 0.2148287 ]] spacegroup = 217 cell = [[7.5881, 0, 0], [0, 7.5881, 0], [0, 0, 7.5881]] ========================================= Step Time Energy fmax BFGS: 0 14:07:12 -139.832838 23.473834 BFGS: 1 14:07:12 -150.532143 18.766753 BFGS: 2 14:07:12 -157.296784 14.214897 BFGS: 3 14:07:12 -162.585444 10.306030 BFGS: 4 14:07:12 -166.554130 7.229782 BFGS: 5 14:07:12 -169.703069 4.883282 BFGS: 6 14:07:13 -172.021339 3.310954 BFGS: 7 14:07:13 -173.588324 2.320441 BFGS: 8 14:07:13 -174.729743 2.100231 BFGS: 9 14:07:14 -175.604394 2.063660 BFGS: 10 14:07:14 -176.294209 2.013006 BFGS: 11 14:07:14 -176.843844 1.949941 BFGS: 12 14:07:15 -177.281186 1.876292 BFGS: 13 14:07:15 -177.627589 1.794025 BFGS: 14 14:07:15 -177.902472 1.705201 BFGS: 15 14:07:15 -178.124503 1.611828 BFGS: 16 14:07:15 -178.310779 1.515676 BFGS: 17 14:07:15 -178.475356 1.418096 BFGS: 18 14:07:15 -178.628330 1.319943 BFGS: 19 14:07:15 -178.775980 1.221632 BFGS: 20 14:07:15 -178.921650 1.123293 BFGS: 21 14:07:15 -179.066703 1.038289 BFGS: 22 14:07:15 -179.211230 1.043072 BFGS: 23 14:07:15 -179.354480 1.028163 BFGS: 24 14:07:15 -179.495092 0.994542 BFGS: 25 14:07:15 -179.631221 0.942780 BFGS: 26 14:07:15 -179.760606 0.873082 BFGS: 27 14:07:15 -179.880603 0.785207 BFGS: 28 14:07:15 -179.988165 0.678245 BFGS: 29 14:07:15 -180.079743 0.550142 BFGS: 30 14:07:15 -180.150979 0.396229 BFGS: 31 14:07:15 -180.195663 0.206218 BFGS: 32 14:07:15 -180.205625 0.072013 BFGS: 33 14:07:15 -180.207430 0.045532 BFGS: 34 14:07:15 -180.209028 0.007334 BFGS: 35 14:07:15 -180.209058 0.002055 BFGS: 36 14:07:15 -180.209059 0.000116 BFGS: 37 14:07:15 -180.209059 0.000006 BFGS: 38 14:07:15 -180.209059 0.000000 BFGS: 39 14:07:15 -180.209059 0.000000 BFGS: 40 14:07:15 -180.209059 0.000000 Minimization converged after 40 steps. Maximum force component: 1.7822277039586395e-09 eV/Angstrom Maximum stress component: 2.5223219124710016e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[3.38055325e-01 3.38055325e-01 3.38055325e-01] [6.61944675e-01 6.61944675e-01 3.38055325e-01] [6.61944675e-01 3.38055325e-01 6.61944675e-01] [3.38055325e-01 6.61944675e-01 6.61944675e-01] [8.38055325e-01 8.38055325e-01 8.38055325e-01] [1.61944675e-01 1.61944675e-01 8.38055325e-01] [1.61944675e-01 8.38055325e-01 1.61944675e-01] [8.38055325e-01 1.61944675e-01 1.61944675e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [7.70281857e-34 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.72472940e-33] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 8.62364702e-34] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [1.80543939e-01 1.80543939e-01 1.80543939e-01] [8.19456061e-01 8.19456061e-01 1.80543939e-01] [8.19456061e-01 1.80543939e-01 8.19456061e-01] [1.80543939e-01 8.19456061e-01 8.19456061e-01] [6.80543939e-01 6.80543939e-01 6.80543939e-01] [3.19456061e-01 3.19456061e-01 6.80543939e-01] [3.19456061e-01 6.80543939e-01 3.19456061e-01] [6.80543939e-01 3.19456061e-01 3.19456061e-01]] cellpar = Cell([[7.146600279803588, 3.9609978983453566e-32, -7.060839877204367e-33], [-2.162989634326708e-32, 7.146600279803588, 3.599678761240033e-17], [3.11888284084622e-33, 3.599678761240039e-17, 7.146600279803588]]) forces = [[ 1.78222770e-09 1.78222770e-09 1.78222770e-09] [-1.78222770e-09 -1.78222770e-09 1.78222770e-09] [-1.78222770e-09 1.78222770e-09 -1.78222770e-09] [ 1.78222770e-09 -1.78222770e-09 -1.78222770e-09] [ 1.78222770e-09 1.78222770e-09 1.78222770e-09] [-1.78222770e-09 -1.78222770e-09 1.78222770e-09] [-1.78222770e-09 1.78222770e-09 -1.78222770e-09] [ 1.78222770e-09 -1.78222770e-09 -1.78222770e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.69806130e-31 -1.87922452e-30 -9.46548615e-48] [ 6.01793387e-64 -4.69806130e-31 -1.87922452e-30] [-1.87922452e-30 -2.36637154e-48 -4.69806130e-31] [-4.69806130e-31 -1.87922452e-30 1.17451533e-31] [ 5.50535788e-64 -4.69806130e-31 -1.99667605e-30] [-1.87922452e-30 1.17451533e-31 -4.69806130e-31] [-6.35048446e-10 -6.35048446e-10 -6.35048446e-10] [ 6.35048446e-10 6.35048446e-10 -6.35048446e-10] [ 6.35048446e-10 -6.35048446e-10 6.35048446e-10] [-6.35048446e-10 6.35048446e-10 6.35048446e-10] [-6.35048446e-10 -6.35048446e-10 -6.35048446e-10] [ 6.35048446e-10 6.35048446e-10 -6.35048446e-10] [ 6.35048446e-10 -6.35048446e-10 6.35048446e-10] [-6.35048446e-10 6.35048446e-10 6.35048446e-10]] stress = [-2.52232191e-11 -2.52232191e-11 -2.52232191e-11 -3.68727817e-29 1.02969876e-32 -6.60923513e-49] energy per atom = -7.508710784768392 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0