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 17:04:36 -755.637953 460.9056 BFGS: 1 17:04:36 -854.648560 162.8499 BFGS: 2 17:04:36 -895.253571 177.1573 BFGS: 3 17:04:36 -909.294124 169.4449 BFGS: 4 17:04:36 -920.749348 162.0986 BFGS: 5 17:04:36 -931.142556 155.7736 BFGS: 6 17:04:37 -941.382996 149.7977 BFGS: 7 17:04:37 -950.762876 144.0464 BFGS: 8 17:04:37 -959.933152 138.5265 BFGS: 9 17:04:37 -968.594760 133.2133 BFGS: 10 17:04:37 -976.954615 128.0472 BFGS: 11 17:04:37 -984.946289 123.0203 BFGS: 12 17:04:37 -992.607062 118.1493 BFGS: 13 17:04:37 -999.902478 113.4202 BFGS: 14 17:04:37 -1006.897110 108.8187 BFGS: 15 17:04:38 -1013.593888 104.3386 BFGS: 16 17:04:38 -1019.998555 99.9853 BFGS: 17 17:04:38 -1026.121342 95.7482 BFGS: 18 17:04:38 -1031.960461 91.6401 BFGS: 19 17:04:39 -1037.538158 87.6379 BFGS: 20 17:04:39 -1042.857974 83.7435 BFGS: 21 17:04:39 -1047.921310 79.9628 BFGS: 22 17:04:40 -1052.748511 76.2867 BFGS: 23 17:04:40 -1057.347176 72.7068 BFGS: 24 17:04:40 -1061.709452 69.2470 BFGS: 25 17:04:41 -1065.857996 65.8720 BFGS: 26 17:04:41 -1069.792526 62.5849 BFGS: 27 17:04:42 -1073.501827 59.4011 BFGS: 28 17:04:42 -1077.009823 56.3027 BFGS: 29 17:04:42 -1080.321299 53.2897 BFGS: 30 17:04:43 -1083.441766 50.3612 BFGS: 31 17:04:43 -1086.372788 47.5207 BFGS: 32 17:04:44 -1089.125055 44.7604 BFGS: 33 17:04:44 -1091.703808 42.0788 BFGS: 34 17:04:44 -1094.114438 39.4740 BFGS: 35 17:04:44 -1096.362273 36.9443 BFGS: 36 17:04:45 -1098.452544 34.4878 BFGS: 37 17:04:45 -1100.390369 32.1027 BFGS: 38 17:04:45 -1102.180750 29.7870 BFGS: 39 17:04:46 -1103.828572 27.5390 BFGS: 40 17:04:46 -1105.338606 25.3567 BFGS: 41 17:04:46 -1106.715515 23.2383 BFGS: 42 17:04:47 -1107.964027 21.1899 BFGS: 43 17:04:47 -1109.087637 19.1909 BFGS: 44 17:04:47 -1110.092046 17.2587 BFGS: 45 17:04:48 -1110.984116 15.3844 BFGS: 46 17:04:48 -1111.765374 13.5623 BFGS: 47 17:04:49 -1112.441498 11.7921 BFGS: 48 17:04:49 -1113.014258 10.0700 BFGS: 49 17:04:49 -1113.487554 8.3939 BFGS: 50 17:04:49 -1113.865395 6.7614 BFGS: 51 17:04:50 -1114.152422 5.1726 BFGS: 52 17:04:50 -1114.352338 3.6189 BFGS: 53 17:04:50 -1114.470061 2.0917 BFGS: 54 17:04:50 -1114.511785 0.5686 BFGS: 55 17:04:51 -1114.513137 0.3602 BFGS: 56 17:04:51 -1114.515649 0.1323 BFGS: 57 17:04:51 -1114.516849 0.2869 BFGS: 58 17:04:52 -1114.517349 0.2916 BFGS: 59 17:04:52 -1114.517579 0.2197 BFGS: 60 17:04:52 -1114.517807 0.1051 BFGS: 61 17:04:52 -1114.517938 0.0507 BFGS: 62 17:04:53 -1114.517976 0.0249 BFGS: 63 17:04:53 -1114.517982 0.0101 BFGS: 64 17:04:53 -1114.517984 0.0051 BFGS: 65 17:04:53 -1114.517984 0.0022 BFGS: 66 17:04:53 -1114.517984 0.0005 BFGS: 67 17:04:54 -1114.517984 0.0003 BFGS: 68 17:04:54 -1114.517984 0.0005 BFGS: 69 17:04:54 -1114.517984 0.0002 BFGS: 70 17:04:54 -1114.517984 0.0000 BFGS: 71 17:04:55 -1114.517984 0.0000 BFGS: 72 17:04:55 -1114.517984 0.0000 BFGS: 73 17:04:55 -1114.517984 0.0000 BFGS: 74 17:04:56 -1114.517984 0.0000 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