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 18:57:00 -139.832838 23.473834 BFGS: 1 18:57:00 -150.532143 18.766753 BFGS: 2 18:57:00 -157.296784 14.214897 BFGS: 3 18:57:00 -162.585444 10.306030 BFGS: 4 18:57:00 -166.554130 7.229782 BFGS: 5 18:57:00 -169.703069 4.883282 BFGS: 6 18:57:00 -172.021339 3.310954 BFGS: 7 18:57:00 -173.588323 2.320441 BFGS: 8 18:57:00 -174.729743 2.100231 BFGS: 9 18:57:00 -175.604394 2.063660 BFGS: 10 18:57:00 -176.294209 2.013006 BFGS: 11 18:57:00 -176.843844 1.949941 BFGS: 12 18:57:00 -177.281186 1.876292 BFGS: 13 18:57:00 -177.627589 1.794025 BFGS: 14 18:57:00 -177.902472 1.705201 BFGS: 15 18:57:00 -178.124503 1.611828 BFGS: 16 18:57:00 -178.310779 1.515676 BFGS: 17 18:57:00 -178.475356 1.418096 BFGS: 18 18:57:00 -178.628330 1.319943 BFGS: 19 18:57:00 -178.775980 1.221632 BFGS: 20 18:57:00 -178.921650 1.123293 BFGS: 21 18:57:00 -179.066703 1.038289 BFGS: 22 18:57:00 -179.211230 1.043072 BFGS: 23 18:57:00 -179.354480 1.028163 BFGS: 24 18:57:00 -179.495092 0.994542 BFGS: 25 18:57:00 -179.631221 0.942780 BFGS: 26 18:57:00 -179.760606 0.873082 BFGS: 27 18:57:00 -179.880603 0.785207 BFGS: 28 18:57:00 -179.988165 0.678245 BFGS: 29 18:57:00 -180.079743 0.550142 BFGS: 30 18:57:00 -180.150979 0.396229 BFGS: 31 18:57:00 -180.195663 0.206218 BFGS: 32 18:57:00 -180.205625 0.072013 BFGS: 33 18:57:00 -180.207430 0.045532 BFGS: 34 18:57:00 -180.209028 0.007334 BFGS: 35 18:57:00 -180.209058 0.002055 BFGS: 36 18:57:00 -180.209059 0.000116 BFGS: 37 18:57:00 -180.209059 0.000006 BFGS: 38 18:57:00 -180.209059 0.000000 BFGS: 39 18:57:00 -180.209059 0.000000 BFGS: 40 18:57:00 -180.209059 0.000000 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