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 16:48:46 -897.561003 144.845784 BFGS: 1 16:48:46 -926.871093 81.350187 BFGS: 2 16:48:47 -943.147206 72.190763 BFGS: 3 16:48:47 -951.346466 69.449380 BFGS: 4 16:48:48 -958.658269 67.114884 BFGS: 5 16:48:48 -965.741725 64.621307 BFGS: 6 16:48:48 -972.750500 62.411826 BFGS: 7 16:48:49 -979.183758 60.016793 BFGS: 8 16:48:49 -985.743144 57.934222 BFGS: 9 16:48:50 -991.717879 55.712063 BFGS: 10 16:48:51 -997.663946 53.670675 BFGS: 11 16:48:52 -1003.230510 51.567521 BFGS: 12 16:48:53 -1008.654550 49.570784 BFGS: 13 16:48:54 -1013.808754 47.597040 BFGS: 14 16:48:55 -1018.761740 45.679577 BFGS: 15 16:48:55 -1023.491956 43.799073 BFGS: 16 16:48:56 -1028.021189 41.966197 BFGS: 17 16:48:57 -1032.346969 40.174812 BFGS: 18 16:48:58 -1036.477282 38.426352 BFGS: 19 16:48:59 -1040.415956 36.719098 BFGS: 20 16:49:00 -1044.168273 35.052519 BFGS: 21 16:49:01 -1047.738877 33.425676 BFGS: 22 16:49:01 -1051.132843 31.842110 BFGS: 23 16:49:02 -1054.352668 30.294814 BFGS: 24 16:49:04 -1057.408400 28.782762 BFGS: 25 16:49:05 -1060.304743 27.314509 BFGS: 26 16:49:07 -1063.036820 25.876337 BFGS: 27 16:49:08 -1065.613600 24.482699 BFGS: 28 16:49:09 -1068.039112 23.111179 BFGS: 29 16:49:11 -1070.319609 21.775181 BFGS: 30 16:49:12 -1072.457330 20.472184 BFGS: 31 16:49:13 -1074.458280 19.235356 BFGS: 32 16:49:14 -1076.318463 18.001398 BFGS: 33 16:49:15 -1078.050682 16.796894 BFGS: 34 16:49:17 -1079.657930 15.638158 BFGS: 35 16:49:18 -1081.148048 14.501837 BFGS: 36 16:49:20 -1082.517326 13.386003 BFGS: 37 16:49:21 -1083.770832 12.298785 BFGS: 38 16:49:22 -1084.912136 11.240345 BFGS: 39 16:49:24 -1085.945096 10.216360 BFGS: 40 16:49:26 -1086.874128 9.215362 BFGS: 41 16:49:28 -1087.701538 8.241847 BFGS: 42 16:49:29 -1088.432106 7.294991 BFGS: 43 16:49:29 -1089.067409 6.375090 BFGS: 44 16:49:29 -1089.611054 5.482514 BFGS: 45 16:49:29 -1090.066724 4.617594 BFGS: 46 16:49:29 -1090.438234 3.780833 BFGS: 47 16:49:29 -1090.729594 2.973084 BFGS: 48 16:49:29 -1090.945112 2.195850 BFGS: 49 16:49:29 -1091.089618 1.451950 BFGS: 50 16:49:29 -1091.168962 0.747502 BFGS: 51 16:49:29 -1091.191833 0.163957 BFGS: 52 16:49:29 -1091.193404 0.176731 BFGS: 53 16:49:29 -1091.205521 0.179698 BFGS: 54 16:49:29 -1091.212240 0.149710 BFGS: 55 16:49:29 -1091.214579 0.129135 BFGS: 56 16:49:29 -1091.214791 0.089213 BFGS: 57 16:49:29 -1091.214841 0.052798 BFGS: 58 16:49:29 -1091.214865 0.015343 BFGS: 59 16:49:29 -1091.214868 0.008293 BFGS: 60 16:49:29 -1091.214869 0.003322 BFGS: 61 16:49:29 -1091.214870 0.001183 BFGS: 62 16:49:29 -1091.214870 0.001035 BFGS: 63 16:49:30 -1091.214870 0.000674 BFGS: 64 16:49:30 -1091.214870 0.000339 BFGS: 65 16:49:30 -1091.214870 0.000107 BFGS: 66 16:49:30 -1091.214870 0.000015 BFGS: 67 16:49:30 -1091.214870 0.000002 BFGS: 68 16:49:30 -1091.214870 0.000000 BFGS: 69 16:49:30 -1091.214870 0.000000 BFGS: 70 16:49:30 -1091.214870 0.000000 BFGS: 71 16:49:30 -1091.214870 0.000000 Minimization converged after 71 steps. Maximum force component: 4.859651125051156e-09 eV/Angstrom Maximum stress component: 9.793251396326773e-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([[5.131093413864701, 7.24554255956638e-18, 2.474359650667536e-18], [-2.5655467069323503, 4.443657245597852, -1.3397851195434408e-18], [1.3033121140250917e-17, 9.272496970688505e-16, 28.246568982386666]]) forces = [[ 6.06096829e-28 4.23563204e-26 1.29019477e-09] [-6.04297843e-28 -4.23500885e-26 -1.29019477e-09] [ 6.04297843e-28 4.23500885e-26 1.29019477e-09] [-6.07895815e-28 -4.23563204e-26 -1.29019477e-09] [ 6.06096829e-28 4.23594363e-26 1.29019477e-09] [-6.02498856e-28 -4.23532045e-26 -1.29019477e-09] [-2.23327463e-27 -1.59537043e-25 -4.85965113e-09] [ 2.23889646e-27 1.59531200e-25 4.85965113e-09] [-2.23687260e-27 -1.59537043e-25 -4.85965113e-09] [ 2.23327463e-27 1.59537043e-25 4.85965113e-09] [-2.23327463e-27 -1.59537043e-25 -4.85965113e-09] [ 2.24047057e-27 1.59530811e-25 4.85965113e-09] [ 8.66519160e-28 6.11964181e-26 1.86435312e-09] [-8.60672455e-28 -6.12034289e-26 -1.86435312e-09] [ 8.64270427e-28 6.11971970e-26 1.86435312e-09] [-8.61571948e-28 -6.12034289e-26 -1.86435312e-09] [ 8.66519160e-28 6.11964181e-26 1.86435312e-09] [-8.60222708e-28 -6.12042079e-26 -1.86435312e-09] [ 1.79898622e-30 -1.16847583e-30 -2.70795656e-30] [ 2.02385950e-30 -1.16847583e-30 2.47584600e-30] [ 1.79898622e-30 -1.55796777e-30 -2.78532675e-30] [ 3.18715712e-09 -1.84010602e-09 -7.12863330e-11] [-7.15285010e-25 3.68021204e-09 -7.12863330e-11] [-3.18715712e-09 -1.84010602e-09 -7.12863330e-11] [-3.18715712e-09 1.84010602e-09 7.12863330e-11] [ 3.18715712e-09 1.84010602e-09 7.12863330e-11] [ 7.15285010e-25 -3.68021204e-09 7.12863330e-11] [ 3.18715712e-09 -1.84010602e-09 -7.12863330e-11] [ 6.42438227e-25 3.68021204e-09 -7.12863330e-11] [-3.18715712e-09 -1.84010602e-09 -7.12863330e-11] [-3.18715712e-09 1.84010602e-09 7.12863330e-11] [ 3.18715712e-09 1.84010602e-09 7.12863330e-11] [-1.11895602e-25 -3.68021204e-09 7.12863330e-11] [ 3.18715712e-09 -1.84010602e-09 -7.12863330e-11] [-7.15285010e-25 3.68021204e-09 -7.12863330e-11] [-3.18715712e-09 -1.84010602e-09 -7.12863330e-11] [-3.18715712e-09 1.84010602e-09 7.12863330e-11] [ 3.18715712e-09 1.84010602e-09 7.12863330e-11] [ 1.84742386e-25 -3.68021204e-09 7.12863330e-11]] stress = [ 9.57382657e-11 9.57382657e-11 9.79325140e-11 -3.40440372e-27 -1.82813751e-28 3.98681728e-26] energy per atom = -27.97986845057142 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0