element(s): ['Nb', 'Ni'] AFLOW prototype label: A6B7_hR13_166_3c_ah 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: ['4.9087905', '5.3888855', '0.8323235', '0.655484', '0.54981799', '0.90979935', '0.40794659'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Nb', 'Nb', 'Nb', 'Ni', 'Ni'] representative atom coordinates = [[0. 0. 0.8323235 ] [0. 0. 0.655484 ] [0. 0. 0.54981799] [0. 0. 0. ] [0.50061759 0.49938241 0.40918176]] spacegroup = 166 cell = [[4.9088, 0, 0], [-2.4544, 4.2511455020971, 0], [0, 0, 26.4529]] ========================================= Step Time Energy fmax BFGS: 0 16:59:56 -897.561003 144.8458 BFGS: 1 16:59:56 -926.871093 81.3502 BFGS: 2 16:59:56 -943.147206 72.1908 BFGS: 3 16:59:56 -951.346466 69.4494 BFGS: 4 16:59:56 -958.658269 67.1149 BFGS: 5 16:59:56 -965.741725 64.6213 BFGS: 6 16:59:56 -972.750500 62.4118 BFGS: 7 16:59:56 -979.183758 60.0168 BFGS: 8 16:59:56 -985.743144 57.9342 BFGS: 9 16:59:56 -991.717879 55.7121 BFGS: 10 16:59:57 -997.663946 53.6707 BFGS: 11 16:59:57 -1003.230510 51.5675 BFGS: 12 16:59:57 -1008.654550 49.5708 BFGS: 13 16:59:57 -1013.808754 47.5970 BFGS: 14 16:59:57 -1018.761740 45.6796 BFGS: 15 16:59:57 -1023.491956 43.7991 BFGS: 16 16:59:57 -1028.021189 41.9662 BFGS: 17 16:59:57 -1032.346969 40.1748 BFGS: 18 16:59:57 -1036.477282 38.4264 BFGS: 19 16:59:57 -1040.415956 36.7191 BFGS: 20 16:59:57 -1044.168273 35.0525 BFGS: 21 16:59:57 -1047.738877 33.4257 BFGS: 22 16:59:58 -1051.132843 31.8421 BFGS: 23 16:59:58 -1054.352668 30.2948 BFGS: 24 16:59:58 -1057.408400 28.7828 BFGS: 25 16:59:58 -1060.304743 27.3145 BFGS: 26 16:59:58 -1063.036820 25.8763 BFGS: 27 16:59:58 -1065.613600 24.4827 BFGS: 28 16:59:59 -1068.039112 23.1112 BFGS: 29 16:59:59 -1070.319609 21.7752 BFGS: 30 16:59:59 -1072.457330 20.4722 BFGS: 31 16:59:59 -1074.458280 19.2354 BFGS: 32 16:59:59 -1076.318463 18.0014 BFGS: 33 17:00:00 -1078.050682 16.7969 BFGS: 34 17:00:00 -1079.657930 15.6382 BFGS: 35 17:00:00 -1081.148048 14.5018 BFGS: 36 17:00:00 -1082.517326 13.3860 BFGS: 37 17:00:00 -1083.770832 12.2988 BFGS: 38 17:00:00 -1084.912136 11.2403 BFGS: 39 17:00:00 -1085.945096 10.2164 BFGS: 40 17:00:00 -1086.874128 9.2154 BFGS: 41 17:00:01 -1087.701538 8.2418 BFGS: 42 17:00:01 -1088.432106 7.2950 BFGS: 43 17:00:01 -1089.067409 6.3751 BFGS: 44 17:00:01 -1089.611054 5.4825 BFGS: 45 17:00:01 -1090.066724 4.6176 BFGS: 46 17:00:02 -1090.438234 3.7808 BFGS: 47 17:00:02 -1090.729594 2.9731 BFGS: 48 17:00:02 -1090.945112 2.1958 BFGS: 49 17:00:02 -1091.089618 1.4519 BFGS: 50 17:00:02 -1091.168962 0.7475 BFGS: 51 17:00:02 -1091.191833 0.1640 BFGS: 52 17:00:02 -1091.193404 0.1767 BFGS: 53 17:00:02 -1091.205521 0.1797 BFGS: 54 17:00:02 -1091.212240 0.1497 BFGS: 55 17:00:02 -1091.214579 0.1291 BFGS: 56 17:00:03 -1091.214791 0.0892 BFGS: 57 17:00:03 -1091.214841 0.0528 BFGS: 58 17:00:03 -1091.214865 0.0153 BFGS: 59 17:00:03 -1091.214868 0.0083 BFGS: 60 17:00:03 -1091.214869 0.0033 BFGS: 61 17:00:03 -1091.214870 0.0012 BFGS: 62 17:00:04 -1091.214870 0.0010 BFGS: 63 17:00:04 -1091.214870 0.0007 BFGS: 64 17:00:04 -1091.214870 0.0003 BFGS: 65 17:00:04 -1091.214870 0.0001 BFGS: 66 17:00:04 -1091.214870 0.0000 BFGS: 67 17:00:04 -1091.214870 0.0000 BFGS: 68 17:00:04 -1091.214870 0.0000 BFGS: 69 17:00:04 -1091.214870 0.0000 BFGS: 70 17:00:04 -1091.214870 0.0000 BFGS: 71 17:00:04 -1091.214870 0.0000 Minimization converged after 71 steps. Maximum force component: 4.859495762222796e-09 eV/Angstrom Maximum stress component: 9.792972067563262e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 8.29440631e-01] [6.08315060e-17 1.21663012e-16 1.70559369e-01] [6.66666667e-01 3.33333333e-01 1.62773964e-01] [6.66666667e-01 3.33333333e-01 5.03892703e-01] [3.33333333e-01 6.66666667e-01 4.96107297e-01] [3.33333333e-01 6.66666667e-01 8.37226036e-01] [9.87346487e-18 1.97469297e-17 6.58178410e-01] [9.45899579e-17 1.89179916e-16 3.41821590e-01] [6.66666667e-01 3.33333333e-01 9.91511743e-01] [6.66666667e-01 3.33333333e-01 6.75154923e-01] [3.33333333e-01 6.66666667e-01 3.24845077e-01] [3.33333333e-01 6.66666667e-01 8.48825668e-03] [2.09116979e-17 4.18233959e-17 5.52423514e-01] [8.35517248e-17 1.67103450e-16 4.47576486e-01] [6.66666667e-01 3.33333333e-01 8.85756847e-01] [6.66666667e-01 3.33333333e-01 7.80909820e-01] [3.33333333e-01 6.66666667e-01 2.19090180e-01] [3.33333333e-01 6.66666667e-01 1.14243153e-01] [7.83475671e-17 1.56695134e-16 1.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [5.05877417e-01 4.94122583e-01 4.07497952e-01] [5.05877417e-01 1.17548340e-02 4.07497952e-01] [9.88245166e-01 4.94122583e-01 4.07497952e-01] [4.94122583e-01 5.05877417e-01 5.92502048e-01] [1.17548340e-02 5.05877417e-01 5.92502048e-01] [4.94122583e-01 9.88245166e-01 5.92502048e-01] [1.72544084e-01 8.27455916e-01 7.40831285e-01] [1.72544084e-01 3.45088167e-01 7.40831285e-01] [6.54911833e-01 8.27455916e-01 7.40831285e-01] [1.60789250e-01 8.39210750e-01 9.25835382e-01] [6.78421501e-01 8.39210750e-01 9.25835382e-01] [1.60789250e-01 3.21578499e-01 9.25835382e-01] [8.39210750e-01 1.60789250e-01 7.41646184e-02] [8.39210750e-01 6.78421501e-01 7.41646184e-02] [3.21578499e-01 1.60789250e-01 7.41646184e-02] [8.27455916e-01 1.72544084e-01 2.59168715e-01] [3.45088167e-01 1.72544084e-01 2.59168715e-01] [8.27455916e-01 6.54911833e-01 2.59168715e-01]] cellpar = Cell([[5.1310934138647, -2.2151126917655235e-17, 2.474359650667548e-18], [-2.56554670693235, 4.4436572455978505, -1.339785119543426e-18], [1.3033121140250914e-17, 9.272496970688505e-16, 28.24656898238668]]) forces = [[ 5.90796502e-28 4.23650319e-26 1.29017539e-09] [-5.93494981e-28 -4.23556841e-26 -1.29017539e-09] [ 5.89897009e-28 4.23619159e-26 1.29017539e-09] [-5.95293967e-28 -4.23525681e-26 -1.29017539e-09] [ 5.88098022e-28 4.23650319e-26 1.29017539e-09] [-5.95293967e-28 -4.23525681e-26 -1.29017539e-09] [-2.24939382e-27 -1.59516363e-25 -4.85949576e-09] [ 2.26108723e-27 1.59516363e-25 4.85949576e-09] [-2.25299179e-27 -1.59516363e-25 -4.85949576e-09] [ 2.25928824e-27 1.59511689e-25 4.85949576e-09] [-2.25299179e-27 -1.59516363e-25 -4.85949576e-09] [ 2.26018774e-27 1.59516363e-25 4.85949576e-09] [ 8.67297151e-28 6.11924476e-26 1.86408979e-09] [-8.64598671e-28 -6.11971215e-26 -1.86408979e-09] [ 8.63699178e-28 6.11924476e-26 1.86408979e-09] [-8.63699178e-28 -6.11986795e-26 -1.86408979e-09] [ 8.68196644e-28 6.11908896e-26 1.86408979e-09] [-8.60101206e-28 -6.11986795e-26 -1.86408979e-09] [-2.85592215e-49 -2.03186399e-47 -6.18961499e-31] [-2.24873278e-31 3.89491942e-31 5.57065349e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.18715986e-09 -1.84010760e-09 -7.12475189e-11] [ 1.37108727e-26 3.68021521e-09 -7.12475189e-11] [-3.18715986e-09 -1.84010760e-09 -7.12475189e-11] [-3.18715986e-09 1.84010760e-09 7.12475189e-11] [ 3.18715986e-09 1.84010760e-09 7.12475189e-11] [-1.37108727e-26 -3.68021521e-09 7.12475189e-11] [ 3.18715986e-09 -1.84010760e-09 -7.12475189e-11] [ 4.27301179e-25 3.68021521e-09 -7.12475189e-11] [-3.18715986e-09 -1.84010760e-09 -7.12475189e-11] [-3.18715986e-09 1.84010760e-09 7.12475189e-11] [ 3.18715986e-09 1.84010760e-09 7.12475189e-11] [-1.37108727e-26 -3.68021521e-09 7.12475189e-11] [ 3.18715986e-09 -1.84010760e-09 -7.12475189e-11] [-3.99879434e-25 3.68021521e-09 -7.12475189e-11] [-3.18715986e-09 -1.84010760e-09 -7.12475189e-11] [-3.18715986e-09 1.84010760e-09 7.12475189e-11] [ 3.18715986e-09 1.84010760e-09 7.12475189e-11] [-5.44253497e-25 -3.68021521e-09 7.12475189e-11]] stress = [ 9.57389937e-11 9.57389937e-11 9.79297207e-11 -3.40441457e-27 -1.82800457e-28 -3.50483190e-27] energy per atom = -27.979868450571413 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0