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: MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_002 ==== 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 17:21:31 -139.832838 23.4738 BFGS: 1 17:21:31 -150.532143 18.7668 BFGS: 2 17:21:32 -157.296784 14.2149 BFGS: 3 17:21:32 -162.585444 10.3060 BFGS: 4 17:21:32 -166.554130 7.2298 BFGS: 5 17:21:32 -169.703069 4.8833 BFGS: 6 17:21:32 -172.021339 3.3110 BFGS: 7 17:21:32 -173.588323 2.3204 BFGS: 8 17:21:32 -174.729743 2.1002 BFGS: 9 17:21:32 -175.604394 2.0637 BFGS: 10 17:21:32 -176.294209 2.0130 BFGS: 11 17:21:32 -176.843844 1.9499 BFGS: 12 17:21:32 -177.281186 1.8763 BFGS: 13 17:21:32 -177.627589 1.7940 BFGS: 14 17:21:32 -177.902472 1.7052 BFGS: 15 17:21:32 -178.124503 1.6118 BFGS: 16 17:21:32 -178.310779 1.5157 BFGS: 17 17:21:32 -178.475356 1.4181 BFGS: 18 17:21:32 -178.628330 1.3199 BFGS: 19 17:21:32 -178.775980 1.2216 BFGS: 20 17:21:33 -178.921650 1.1233 BFGS: 21 17:21:33 -179.066703 1.0383 BFGS: 22 17:21:33 -179.211230 1.0431 BFGS: 23 17:21:33 -179.354480 1.0282 BFGS: 24 17:21:33 -179.495092 0.9945 BFGS: 25 17:21:33 -179.631221 0.9428 BFGS: 26 17:21:33 -179.760606 0.8731 BFGS: 27 17:21:33 -179.880603 0.7852 BFGS: 28 17:21:33 -179.988165 0.6782 BFGS: 29 17:21:33 -180.079743 0.5501 BFGS: 30 17:21:33 -180.150979 0.3962 BFGS: 31 17:21:33 -180.195663 0.2062 BFGS: 32 17:21:33 -180.205625 0.0720 BFGS: 33 17:21:33 -180.207430 0.0455 BFGS: 34 17:21:33 -180.209028 0.0073 BFGS: 35 17:21:33 -180.209058 0.0021 BFGS: 36 17:21:33 -180.209059 0.0001 BFGS: 37 17:21:33 -180.209059 0.0000 BFGS: 38 17:21:33 -180.209059 0.0000 BFGS: 39 17:21:33 -180.209059 0.0000 BFGS: 40 17:21:33 -180.209059 0.0000 Minimization converged after 40 steps. Maximum force component: 1.7822452564690107e-09 eV/Angstrom Maximum stress component: 2.5224418150585835e-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] [5.13455932e-34 5.13455932e-34 5.13451035e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.09749329e-34 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.85080145e-34] [5.00000000e-01 5.11951300e-34 1.02968605e-33] [1.02916881e-33 5.00000000e-01 4.58131248e-34] [5.12922980e-34 0.00000000e+00 5.00000000e-01] [1.80543938e-01 1.80543938e-01 1.80543938e-01] [8.19456062e-01 8.19456062e-01 1.80543938e-01] [8.19456062e-01 1.80543938e-01 8.19456062e-01] [1.80543938e-01 8.19456062e-01 8.19456062e-01] [6.80543938e-01 6.80543938e-01 6.80543938e-01] [3.19456062e-01 3.19456062e-01 6.80543938e-01] [3.19456062e-01 6.80543938e-01 3.19456062e-01] [6.80543938e-01 3.19456062e-01 3.19456062e-01]] cellpar = Cell([[7.146600277430711, 8.725057914891539e-33, -1.2637494989086363e-33], [1.4740975475215964e-32, 7.146600277430711, -1.6560045240930612e-18], [1.1472264608058405e-33, -1.6560045240929717e-18, 7.146600277430711]]) forces = [[ 1.78224526e-09 1.78224526e-09 1.78224526e-09] [-1.78224526e-09 -1.78224526e-09 1.78224526e-09] [-1.78224526e-09 1.78224526e-09 -1.78224526e-09] [ 1.78224526e-09 -1.78224526e-09 -1.78224526e-09] [ 1.78224526e-09 1.78224526e-09 1.78224526e-09] [-1.78224526e-09 -1.78224526e-09 1.78224526e-09] [-1.78224526e-09 1.78224526e-09 -1.78224526e-09] [ 1.78224526e-09 -1.78224526e-09 -1.78224526e-09] [ 1.87922452e-30 1.87922452e-30 9.39612261e-31] [ 1.87922452e-30 1.87922452e-30 9.39612261e-31] [ 1.19245613e-63 5.87257663e-31 -1.17451533e-31] [-1.17451533e-31 -1.08863102e-49 4.69806130e-31] [ 5.87257663e-31 -1.17451533e-31 2.72157756e-50] [ 5.87257663e-32 4.69806130e-31 -1.08863102e-49] [-4.69806130e-31 5.87257663e-32 4.69806130e-31] [ 4.69806130e-31 -1.36078878e-50 5.87257663e-32] [-6.35041200e-10 -6.35041200e-10 -6.35041200e-10] [ 6.35041200e-10 6.35041200e-10 -6.35041200e-10] [ 6.35041200e-10 -6.35041200e-10 6.35041200e-10] [-6.35041200e-10 6.35041200e-10 6.35041200e-10] [-6.35041200e-10 -6.35041200e-10 -6.35041200e-10] [ 6.35041200e-10 6.35041200e-10 -6.35041200e-10] [ 6.35041200e-10 -6.35041200e-10 6.35041200e-10] [-6.35041200e-10 6.35041200e-10 6.35041200e-10]] stress = [-2.52244182e-11 -2.52244182e-11 -2.52244182e-11 1.95985275e-29 -1.17758910e-60 -1.22434597e-59] energy per atom = -7.508710784997073 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0