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 11:17:40 -897.561003 144.845784 BFGS: 1 11:17:40 -926.871093 81.350187 BFGS: 2 11:17:40 -943.147206 72.190763 BFGS: 3 11:17:40 -951.346466 69.449380 BFGS: 4 11:17:40 -958.658269 67.114884 BFGS: 5 11:17:40 -965.741725 64.621307 BFGS: 6 11:17:41 -972.750500 62.411826 BFGS: 7 11:17:41 -979.183758 60.016793 BFGS: 8 11:17:41 -985.743144 57.934222 BFGS: 9 11:17:41 -991.717879 55.712063 BFGS: 10 11:17:41 -997.663946 53.670675 BFGS: 11 11:17:41 -1003.230510 51.567521 BFGS: 12 11:17:41 -1008.654550 49.570784 BFGS: 13 11:17:41 -1013.808754 47.597040 BFGS: 14 11:17:41 -1018.761740 45.679577 BFGS: 15 11:17:41 -1023.491956 43.799073 BFGS: 16 11:17:41 -1028.021189 41.966197 BFGS: 17 11:17:41 -1032.346969 40.174812 BFGS: 18 11:17:41 -1036.477282 38.426352 BFGS: 19 11:17:42 -1040.415956 36.719098 BFGS: 20 11:17:42 -1044.168273 35.052519 BFGS: 21 11:17:42 -1047.738877 33.425676 BFGS: 22 11:17:42 -1051.132843 31.842110 BFGS: 23 11:17:42 -1054.352668 30.294814 BFGS: 24 11:17:42 -1057.408400 28.782762 BFGS: 25 11:17:42 -1060.304743 27.314509 BFGS: 26 11:17:42 -1063.036820 25.876337 BFGS: 27 11:17:42 -1065.613600 24.482699 BFGS: 28 11:17:42 -1068.039112 23.111179 BFGS: 29 11:17:42 -1070.319609 21.775181 BFGS: 30 11:17:42 -1072.457330 20.472184 BFGS: 31 11:17:42 -1074.458280 19.235356 BFGS: 32 11:17:42 -1076.318463 18.001398 BFGS: 33 11:17:43 -1078.050682 16.796894 BFGS: 34 11:17:43 -1079.657930 15.638158 BFGS: 35 11:17:43 -1081.148048 14.501837 BFGS: 36 11:17:43 -1082.517326 13.386003 BFGS: 37 11:17:43 -1083.770832 12.298785 BFGS: 38 11:17:43 -1084.912136 11.240345 BFGS: 39 11:17:43 -1085.945096 10.216360 BFGS: 40 11:17:44 -1086.874128 9.215362 BFGS: 41 11:17:44 -1087.701538 8.241847 BFGS: 42 11:17:44 -1088.432106 7.294991 BFGS: 43 11:17:44 -1089.067409 6.375090 BFGS: 44 11:17:44 -1089.611054 5.482514 BFGS: 45 11:17:44 -1090.066724 4.617594 BFGS: 46 11:17:44 -1090.438234 3.780833 BFGS: 47 11:17:44 -1090.729594 2.973084 BFGS: 48 11:17:44 -1090.945112 2.195850 BFGS: 49 11:17:45 -1091.089618 1.451950 BFGS: 50 11:17:45 -1091.168962 0.747502 BFGS: 51 11:17:45 -1091.191833 0.163957 BFGS: 52 11:17:45 -1091.193404 0.176731 BFGS: 53 11:17:45 -1091.205521 0.179698 BFGS: 54 11:17:45 -1091.212240 0.149710 BFGS: 55 11:17:45 -1091.214579 0.129135 BFGS: 56 11:17:45 -1091.214791 0.089213 BFGS: 57 11:17:45 -1091.214841 0.052798 BFGS: 58 11:17:46 -1091.214865 0.015343 BFGS: 59 11:17:46 -1091.214868 0.008293 BFGS: 60 11:17:46 -1091.214869 0.003322 BFGS: 61 11:17:46 -1091.214870 0.001183 BFGS: 62 11:17:46 -1091.214870 0.001035 BFGS: 63 11:17:46 -1091.214870 0.000674 BFGS: 64 11:17:47 -1091.214870 0.000339 BFGS: 65 11:17:47 -1091.214870 0.000107 BFGS: 66 11:17:47 -1091.214870 0.000015 BFGS: 67 11:17:47 -1091.214870 0.000002 BFGS: 68 11:17:47 -1091.214870 0.000000 BFGS: 69 11:17:47 -1091.214870 0.000000 BFGS: 70 11:17:48 -1091.214870 0.000000 BFGS: 71 11:17:48 -1091.214870 0.000000 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