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 12:27:27 -755.637953 460.905594 BFGS: 1 12:27:27 -854.648560 162.849907 BFGS: 2 12:27:28 -895.253571 177.157268 BFGS: 3 12:27:29 -909.294124 169.444937 BFGS: 4 12:27:29 -920.749348 162.098582 BFGS: 5 12:27:30 -931.142556 155.773573 BFGS: 6 12:27:30 -941.382996 149.797691 BFGS: 7 12:27:31 -950.762876 144.046358 BFGS: 8 12:27:31 -959.933152 138.526496 BFGS: 9 12:27:32 -968.594760 133.213340 BFGS: 10 12:27:32 -976.954615 128.047151 BFGS: 11 12:27:33 -984.946289 123.020288 BFGS: 12 12:27:33 -992.607062 118.149284 BFGS: 13 12:27:34 -999.902478 113.420227 BFGS: 14 12:27:34 -1006.897110 108.818663 BFGS: 15 12:27:35 -1013.593888 104.338589 BFGS: 16 12:27:36 -1019.998555 99.985337 BFGS: 17 12:27:36 -1026.121342 95.748216 BFGS: 18 12:27:37 -1031.960461 91.640084 BFGS: 19 12:27:38 -1037.538158 87.637915 BFGS: 20 12:27:39 -1042.857974 83.743453 BFGS: 21 12:27:39 -1047.921310 79.962771 BFGS: 22 12:27:40 -1052.748511 76.286696 BFGS: 23 12:27:41 -1057.347176 72.706776 BFGS: 24 12:27:42 -1061.709452 69.247011 BFGS: 25 12:27:42 -1065.857996 65.871966 BFGS: 26 12:27:43 -1069.792526 62.584907 BFGS: 27 12:27:44 -1073.501827 59.401094 BFGS: 28 12:27:45 -1077.009823 56.302684 BFGS: 29 12:27:46 -1080.321299 53.289711 BFGS: 30 12:27:46 -1083.441766 50.361200 BFGS: 31 12:27:47 -1086.372788 47.520721 BFGS: 32 12:27:48 -1089.125055 44.760441 BFGS: 33 12:27:49 -1091.703808 42.078780 BFGS: 34 12:27:49 -1094.114438 39.474009 BFGS: 35 12:27:50 -1096.362273 36.944314 BFGS: 36 12:27:51 -1098.452544 34.487837 BFGS: 37 12:27:52 -1100.390369 32.102705 BFGS: 38 12:27:52 -1102.180750 29.787044 BFGS: 39 12:27:53 -1103.828572 27.538989 BFGS: 40 12:27:54 -1105.338606 25.356683 BFGS: 41 12:27:55 -1106.715515 23.238282 BFGS: 42 12:27:55 -1107.964027 21.189871 BFGS: 43 12:27:56 -1109.087637 19.190899 BFGS: 44 12:27:57 -1110.092046 17.258665 BFGS: 45 12:27:58 -1110.984116 15.384432 BFGS: 46 12:27:58 -1111.765374 13.562337 BFGS: 47 12:27:59 -1112.441498 11.792102 BFGS: 48 12:28:00 -1113.014258 10.069991 BFGS: 49 12:28:00 -1113.487554 8.393913 BFGS: 50 12:28:01 -1113.865395 6.761352 BFGS: 51 12:28:02 -1114.152422 5.172559 BFGS: 52 12:28:02 -1114.352338 3.618855 BFGS: 53 12:28:03 -1114.470061 2.091732 BFGS: 54 12:28:04 -1114.511785 0.568639 BFGS: 55 12:28:04 -1114.513137 0.360167 BFGS: 56 12:28:05 -1114.515649 0.132282 BFGS: 57 12:28:06 -1114.516849 0.286869 BFGS: 58 12:28:07 -1114.517349 0.291630 BFGS: 59 12:28:07 -1114.517579 0.219706 BFGS: 60 12:28:08 -1114.517807 0.105113 BFGS: 61 12:28:09 -1114.517938 0.050733 BFGS: 62 12:28:09 -1114.517976 0.024887 BFGS: 63 12:28:10 -1114.517982 0.010129 BFGS: 64 12:28:11 -1114.517984 0.005084 BFGS: 65 12:28:12 -1114.517984 0.002166 BFGS: 66 12:28:12 -1114.517984 0.000483 BFGS: 67 12:28:13 -1114.517984 0.000335 BFGS: 68 12:28:14 -1114.517984 0.000474 BFGS: 69 12:28:14 -1114.517984 0.000247 BFGS: 70 12:28:15 -1114.517984 0.000047 BFGS: 71 12:28:16 -1114.517984 0.000002 BFGS: 72 12:28:17 -1114.517984 0.000000 BFGS: 73 12:28:17 -1114.517984 0.000000 BFGS: 74 12:28:18 -1114.517984 0.000000 Minimization converged after 74 steps. Maximum force component: 6.290235258301554e-09 eV/Angstrom Maximum stress component: 5.625642746949456e-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 = [[0.00000000e+00 0.00000000e+00 2.73910037e-33] [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 7.01889475e-33 1.67861023e-01] [0.00000000e+00 1.19840634e-33 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 8.56677750e-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 3.25310889e-33 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([[5.147223363908361, -6.0558841896305794e-18, -1.855608389291922e-31], [-2.5736116819541803, 4.4576261920974325, -3.5332433213662376e-31], [-3.745322364806267e-32, -2.7441681189688485e-30, 28.755442695145152]]) forces = [[ 4.14928677e-48 -7.81432674e-31 6.30112349e-31] [-4.14928677e-48 7.81432674e-31 -1.18146065e-30] [ 4.14928677e-48 -7.81432674e-31 7.82032440e-62] [ 5.44750353e-09 -3.14511763e-09 -4.37847273e-09] [-1.25959927e-24 6.29023526e-09 -4.37847273e-09] [-5.44750353e-09 -3.14511763e-09 -4.37847273e-09] [-5.44750353e-09 3.14511763e-09 4.37847273e-09] [ 5.44750353e-09 3.14511763e-09 4.37847273e-09] [-5.13382067e-25 -6.29023526e-09 4.37847273e-09] [ 5.44750353e-09 -3.14511763e-09 -4.37847273e-09] [-1.08324920e-24 6.29023526e-09 -4.37847273e-09] [-5.44750353e-09 -3.14511763e-09 -4.37847273e-09] [-5.44750353e-09 3.14511763e-09 4.37847273e-09] [ 5.44750353e-09 3.14511763e-09 4.37847273e-09] [ 1.79180970e-24 -6.29023526e-09 4.37847273e-09] [ 5.44750353e-09 -3.14511763e-09 -4.37847273e-09] [-5.51038776e-25 6.29023526e-09 -4.37847273e-09] [-5.44750353e-09 -3.14511763e-09 -4.37847273e-09] [-5.44750353e-09 3.14511763e-09 4.37847273e-09] [ 5.44750353e-09 3.14511763e-09 4.37847273e-09] [ 5.51038776e-25 -6.29023526e-09 4.37847273e-09] [ 5.41392438e-30 -9.37719209e-30 1.70212440e-09] [-5.86508474e-30 3.90716337e-30 -1.70212440e-09] [ 3.60928292e-30 -1.62435880e-40 1.70212440e-09] [-1.62417731e-29 3.12573070e-30 -1.70212440e-09] [-1.01511082e-30 -1.62435875e-40 1.70212440e-09] [-1.44371317e-29 6.25146139e-30 -1.70212440e-09] [ 5.41392438e-30 -6.25146139e-30 1.54850630e-09] [-9.92552802e-30 4.68859604e-30 -1.54850630e-09] [ 7.21856584e-30 -6.25146139e-30 1.54850630e-09] [-3.60928292e-30 1.47775912e-40 -1.54850630e-09] [ 7.21856584e-30 -6.25146139e-30 1.54850630e-09] [-7.83891134e-30 2.44197711e-30 -1.54850630e-09] [ 1.35348109e-30 7.81432674e-31 -1.80825265e-09] [-1.80464146e-30 -1.72563826e-40 1.80825265e-09] [ 3.15812255e-30 -3.12573070e-30 -1.80825265e-09] [-1.80464146e-30 -1.72563826e-40 1.80825265e-09] [ 3.60928292e-30 -3.12573070e-30 -1.80825265e-09] [ 2.25580182e-30 2.34429802e-30 1.80825265e-09]] stress = [ 5.34565054e-11 5.34565054e-11 -5.62564275e-11 -5.47046453e-33 -9.47512251e-33 -8.70211693e-27] energy per atom = -28.577384213778377 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0