element(s): ['Fe', 'W'] AFLOW prototype label: A7B6_hR13_166_ah_3c Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.9312343', '5.4550203', '0.16734244', '0.35052263', '0.4535137', '0.092019447', '0.58871325'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'W', 'W', 'W'] representative atom coordinates = [[0. 0. 0. ] [0.50110207 0.49889793 0.59091738] [0. 0. 0.16734244] [0. 0. 0.35052263] [0. 0. 0.4535137 ]] spacegroup = 166 cell = [[4.9312, 0, 0], [-2.4656, 4.2705444711418, 0], [0, 0, 26.9]] ========================================= Step Time Energy fmax BFGS: 0 15:55:36 -755.637953 460.905594 BFGS: 1 15:55:36 -854.648560 162.849907 BFGS: 2 15:55:36 -895.253571 177.157268 BFGS: 3 15:55:36 -909.294124 169.444937 BFGS: 4 15:55:36 -920.749348 162.098582 BFGS: 5 15:55:36 -931.142556 155.773573 BFGS: 6 15:55:36 -941.382996 149.797691 BFGS: 7 15:55:36 -950.762876 144.046358 BFGS: 8 15:55:36 -959.933152 138.526496 BFGS: 9 15:55:36 -968.594760 133.213340 BFGS: 10 15:55:36 -976.954615 128.047151 BFGS: 11 15:55:36 -984.946289 123.020288 BFGS: 12 15:55:36 -992.607062 118.149284 BFGS: 13 15:55:36 -999.902478 113.420227 BFGS: 14 15:55:36 -1006.897110 108.818663 BFGS: 15 15:55:36 -1013.593888 104.338589 BFGS: 16 15:55:36 -1019.998555 99.985337 BFGS: 17 15:55:36 -1026.121342 95.748216 BFGS: 18 15:55:37 -1031.960461 91.640084 BFGS: 19 15:55:37 -1037.538158 87.637915 BFGS: 20 15:55:37 -1042.857974 83.743453 BFGS: 21 15:55:38 -1047.921310 79.962771 BFGS: 22 15:55:38 -1052.748511 76.286696 BFGS: 23 15:55:38 -1057.347176 72.706776 BFGS: 24 15:55:38 -1061.709452 69.247011 BFGS: 25 15:55:39 -1065.857996 65.871966 BFGS: 26 15:55:39 -1069.792526 62.584907 BFGS: 27 15:55:39 -1073.501827 59.401094 BFGS: 28 15:55:40 -1077.009823 56.302684 BFGS: 29 15:55:40 -1080.321299 53.289711 BFGS: 30 15:55:40 -1083.441766 50.361200 BFGS: 31 15:55:41 -1086.372788 47.520721 BFGS: 32 15:55:41 -1089.125055 44.760441 BFGS: 33 15:55:41 -1091.703808 42.078780 BFGS: 34 15:55:41 -1094.114438 39.474009 BFGS: 35 15:55:41 -1096.362273 36.944314 BFGS: 36 15:55:41 -1098.452544 34.487837 BFGS: 37 15:55:42 -1100.390369 32.102705 BFGS: 38 15:55:42 -1102.180750 29.787044 BFGS: 39 15:55:42 -1103.828572 27.538989 BFGS: 40 15:55:42 -1105.338606 25.356683 BFGS: 41 15:55:42 -1106.715515 23.238282 BFGS: 42 15:55:42 -1107.964027 21.189871 BFGS: 43 15:55:42 -1109.087637 19.190899 BFGS: 44 15:55:42 -1110.092046 17.258665 BFGS: 45 15:55:42 -1110.984116 15.384432 BFGS: 46 15:55:42 -1111.765374 13.562337 BFGS: 47 15:55:42 -1112.441498 11.792102 BFGS: 48 15:55:43 -1113.014258 10.069991 BFGS: 49 15:55:43 -1113.487554 8.393913 BFGS: 50 15:55:43 -1113.865395 6.761352 BFGS: 51 15:55:43 -1114.152422 5.172559 BFGS: 52 15:55:43 -1114.352338 3.618855 BFGS: 53 15:55:43 -1114.470061 2.091732 BFGS: 54 15:55:43 -1114.511785 0.568639 BFGS: 55 15:55:43 -1114.513137 0.360167 BFGS: 56 15:55:43 -1114.515649 0.132282 BFGS: 57 15:55:43 -1114.516849 0.286869 BFGS: 58 15:55:43 -1114.517349 0.291630 BFGS: 59 15:55:43 -1114.517579 0.219706 BFGS: 60 15:55:43 -1114.517807 0.105113 BFGS: 61 15:55:44 -1114.517938 0.050733 BFGS: 62 15:55:44 -1114.517976 0.024887 BFGS: 63 15:55:44 -1114.517982 0.010129 BFGS: 64 15:55:44 -1114.517984 0.005084 BFGS: 65 15:55:44 -1114.517984 0.002166 BFGS: 66 15:55:45 -1114.517984 0.000483 BFGS: 67 15:55:45 -1114.517984 0.000335 BFGS: 68 15:55:45 -1114.517984 0.000474 BFGS: 69 15:55:45 -1114.517984 0.000247 BFGS: 70 15:55:46 -1114.517984 0.000047 BFGS: 71 15:55:46 -1114.517984 0.000002 BFGS: 72 15:55:46 -1114.517984 0.000000 BFGS: 73 15:55:46 -1114.517984 0.000000 BFGS: 74 15:55:47 -1114.517984 0.000000 Minimization converged after 74 steps. Maximum force component: 6.290195443233799e-09 eV/Angstrom Maximum stress component: 5.6256607752594985e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W'] basis = [[1.02716264e-33 9.75804505e-33 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [4.98606782e-01 5.01393218e-01 5.92446924e-01] [4.98606782e-01 9.97213563e-01 5.92446924e-01] [2.78643668e-03 5.01393218e-01 5.92446924e-01] [5.01393218e-01 4.98606782e-01 4.07553076e-01] [9.97213563e-01 4.98606782e-01 4.07553076e-01] [5.01393218e-01 2.78643668e-03 4.07553076e-01] [1.65273448e-01 8.34726552e-01 9.25780257e-01] [1.65273448e-01 3.30546897e-01 9.25780257e-01] [6.69453103e-01 8.34726552e-01 9.25780257e-01] [1.68059885e-01 8.31940115e-01 7.40886409e-01] [6.63880230e-01 8.31940115e-01 7.40886409e-01] [1.68059885e-01 3.36119770e-01 7.40886409e-01] [8.31940115e-01 1.68059885e-01 2.59113591e-01] [8.31940115e-01 6.63880230e-01 2.59113591e-01] [3.36119770e-01 1.68059885e-01 2.59113591e-01] [8.34726552e-01 1.65273448e-01 7.42197427e-02] [3.30546897e-01 1.65273448e-01 7.42197427e-02] [8.34726552e-01 6.69453103e-01 7.42197427e-02] [0.00000000e+00 1.11274627e-32 1.67861023e-01] [0.00000000e+00 0.00000000e+00 8.32138977e-01] [6.66666667e-01 3.33333333e-01 5.01194357e-01] [6.66666667e-01 3.33333333e-01 1.65472310e-01] [3.33333333e-01 6.66666667e-01 8.34527690e-01] [3.33333333e-01 6.66666667e-01 4.98805643e-01] [3.49421263e-18 2.50161785e-34 3.44003225e-01] [0.00000000e+00 1.03988897e-16 6.55996775e-01] [6.66666667e-01 3.33333333e-01 6.77336559e-01] [6.66666667e-01 3.33333333e-01 9.89330108e-01] [3.33333333e-01 6.66666667e-01 1.06698918e-02] [3.33333333e-01 6.66666667e-01 3.22663441e-01] [3.49421263e-18 1.54913113e-32 4.48690928e-01] [0.00000000e+00 1.03988897e-16 5.51309072e-01] [6.66666667e-01 3.33333333e-01 7.82024262e-01] [6.66666667e-01 3.33333333e-01 8.84642405e-01] [3.33333333e-01 6.66666667e-01 1.15357595e-01] [3.33333333e-01 6.66666667e-01 2.17975738e-01]] cellpar = Cell([[5.147223363908359, 5.2438534608595806e-18, -1.8555784997984983e-31], [-2.5736116819541794, 4.457626192097433, -3.5331679513082864e-31], [-3.7451803289189726e-32, -2.744134784416573e-30, 28.755442695145156]]) forces = [[ 4.51160365e-31 -2.34429802e-30 -5.04089879e-30] [-9.02320729e-31 -9.19260220e-49 1.26022470e-30] [ 4.51160365e-31 -2.34429802e-30 -5.04089879e-30] [ 5.44746905e-09 -3.14509772e-09 -4.37857298e-09] [ 1.69047034e-24 6.29019544e-09 -4.37857298e-09] [-5.44746905e-09 -3.14509772e-09 -4.37857298e-09] [-5.44746905e-09 3.14509772e-09 4.37857298e-09] [ 5.44746905e-09 3.14509772e-09 4.37857298e-09] [-1.03963980e-24 -6.29019544e-09 4.37857298e-09] [ 5.44746905e-09 -3.14509772e-09 -4.37857298e-09] [ 1.03963980e-24 6.29019544e-09 -4.37857298e-09] [-5.44746905e-09 -3.14509772e-09 -4.37857298e-09] [-5.44746905e-09 3.14509772e-09 4.37857298e-09] [ 5.44746905e-09 3.14509772e-09 4.37857298e-09] [-1.15825992e-24 -6.29019544e-09 4.37857298e-09] [ 5.44746905e-09 -3.14509772e-09 -4.37857298e-09] [-1.26555196e-24 6.29019544e-09 -4.37857298e-09] [-5.44746905e-09 -3.14509772e-09 -4.37857298e-09] [-5.44746905e-09 3.14509772e-09 4.37857298e-09] [ 5.44746905e-09 3.14509772e-09 4.37857298e-09] [ 7.33341539e-25 -6.29019544e-09 4.37857298e-09] [-7.21856584e-30 1.25029228e-29 1.70212494e-09] [-3.60928292e-30 -9.37719209e-30 -1.70212494e-09] [-1.26324902e-29 9.37719209e-30 1.70212494e-09] [ 3.60928292e-30 -6.25146139e-30 -1.70212494e-09] [ 2.70696219e-30 1.56286535e-30 1.70212494e-09] [ 4.51160365e-30 -7.81432674e-30 -1.70212494e-09] [-2.01740183e-42 -1.47817249e-40 1.54895833e-09] [-1.35348109e-29 4.68859604e-30 -1.54895833e-09] [ 9.02320729e-31 4.68859604e-30 1.54895833e-09] [-1.44371317e-29 1.47817234e-40 -1.54895833e-09] [-1.80464146e-30 3.12573070e-30 1.54895833e-09] [-1.30836506e-29 3.12573070e-30 -1.54895833e-09] [-1.17301695e-29 1.56286535e-30 -1.80897267e-09] [ 6.76740547e-30 -8.59575941e-30 1.80897267e-09] [-1.21813298e-29 5.47002872e-30 -1.80897267e-09] [ 9.02320729e-30 -1.25029228e-29 1.80897267e-09] [-1.62417731e-29 3.12573070e-30 -1.80897267e-09] [ 8.57204693e-30 -1.01586248e-29 1.80897267e-09]] stress = [ 5.34526815e-11 5.34526815e-11 -5.62566078e-11 1.36761614e-33 2.36878063e-33 -2.44690120e-26] energy per atom = -28.577384213778398 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0