element(s): ['Ca', 'Cd'] AFLOW prototype label: A3B2_tP20_136_dfg_j Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8551', '0.90512812', '0.19891606', '0.35438573', '0.3753618', '0.30367902'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'Cd'] representative atom coordinates = [[0. 0.5 0.25 ] [0.19891606 0.19891606 0. ] [0.35438573 0.64561427 0. ] [0.3753618 0.3753618 0.30367902]] spacegroup = 136 cell = [[8.8551, 0, 0], [0, 8.8551, 0], [0, 0, 8.015]] ========================================= Step Time Energy fmax BFGS: 0 17:11:06 -12.160600 0.786530 BFGS: 1 17:11:06 -12.186459 0.786535 BFGS: 2 17:11:06 -12.301507 0.786680 BFGS: 3 17:11:06 -12.416441 0.786187 BFGS: 4 17:11:06 -12.531185 0.784958 BFGS: 5 17:11:06 -12.645666 0.783209 BFGS: 6 17:11:06 -12.759800 0.780882 BFGS: 7 17:11:06 -12.873493 0.777962 BFGS: 8 17:11:06 -12.986664 0.774585 BFGS: 9 17:11:06 -13.099230 0.770668 BFGS: 10 17:11:06 -13.211070 0.765780 BFGS: 11 17:11:06 -13.322115 0.760732 BFGS: 12 17:11:06 -13.432247 0.754500 BFGS: 13 17:11:06 -13.541339 0.747369 BFGS: 14 17:11:06 -13.649341 0.740371 BFGS: 15 17:11:06 -13.756081 0.731507 BFGS: 16 17:11:07 -13.861412 0.721813 BFGS: 17 17:11:07 -13.965218 0.711155 BFGS: 18 17:11:07 -14.067376 0.699596 BFGS: 19 17:11:07 -14.167787 0.687232 BFGS: 20 17:11:07 -14.266277 0.673528 BFGS: 21 17:11:07 -14.362688 0.658592 BFGS: 22 17:11:07 -14.456803 0.642281 BFGS: 23 17:11:07 -14.548432 0.624699 BFGS: 24 17:11:07 -14.637390 0.605792 BFGS: 25 17:11:07 -14.723491 0.585825 BFGS: 26 17:11:07 -14.806534 0.564095 BFGS: 27 17:11:07 -14.886316 0.541117 BFGS: 28 17:11:07 -14.962647 0.516573 BFGS: 29 17:11:07 -15.035256 0.490265 BFGS: 30 17:11:07 -15.103928 0.462119 BFGS: 31 17:11:07 -15.168426 0.433220 BFGS: 32 17:11:07 -15.228468 0.401460 BFGS: 33 17:11:07 -15.283734 0.367790 BFGS: 34 17:11:07 -15.333962 0.332152 BFGS: 35 17:11:07 -15.378838 0.294925 BFGS: 36 17:11:07 -15.418022 0.255040 BFGS: 37 17:11:07 -15.451226 0.213525 BFGS: 38 17:11:07 -15.478122 0.169637 BFGS: 39 17:11:07 -15.498352 0.123064 BFGS: 40 17:11:08 -15.511654 0.090481 BFGS: 41 17:11:08 -15.517915 0.081322 BFGS: 42 17:11:08 -15.519179 0.075023 BFGS: 43 17:11:08 -15.521921 0.061835 BFGS: 44 17:11:08 -15.526240 0.074229 BFGS: 45 17:11:08 -15.530415 0.092208 BFGS: 46 17:11:08 -15.533255 0.097746 BFGS: 47 17:11:08 -15.535335 0.088030 BFGS: 48 17:11:08 -15.538128 0.071027 BFGS: 49 17:11:08 -15.541572 0.070891 BFGS: 50 17:11:08 -15.543954 0.051797 BFGS: 51 17:11:08 -15.544612 0.033950 BFGS: 52 17:11:08 -15.544729 0.027609 BFGS: 53 17:11:08 -15.544784 0.025519 BFGS: 54 17:11:08 -15.544898 0.022657 BFGS: 55 17:11:09 -15.545009 0.021360 BFGS: 56 17:11:09 -15.545098 0.021829 BFGS: 57 17:11:09 -15.545172 0.022938 BFGS: 58 17:11:09 -15.545293 0.024133 BFGS: 59 17:11:09 -15.545548 0.024572 BFGS: 60 17:11:09 -15.546023 0.024856 BFGS: 61 17:11:09 -15.546615 0.018247 BFGS: 62 17:11:09 -15.546978 0.008425 BFGS: 63 17:11:09 -15.547064 0.002689 BFGS: 64 17:11:09 -15.547070 0.000681 BFGS: 65 17:11:09 -15.547071 0.000501 BFGS: 66 17:11:09 -15.547071 0.000500 BFGS: 67 17:11:09 -15.547071 0.000427 BFGS: 68 17:11:09 -15.547071 0.000269 BFGS: 69 17:11:09 -15.547071 0.000100 BFGS: 70 17:11:09 -15.547071 0.000029 BFGS: 71 17:11:09 -15.547071 0.000004 BFGS: 72 17:11:09 -15.547071 0.000000 BFGS: 73 17:11:09 -15.547071 0.000000 Minimization converged after 73 steps. Maximum force component: 3.777375187359087e-09 eV/Angstrom Maximum stress component: 2.0566496827794537e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd'] basis = [[1.96575239e-33 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [5.00000000e-01 2.87857200e-33 7.50000000e-01] [2.10626922e-01 2.10626922e-01 0.00000000e+00] [7.89373078e-01 7.89373078e-01 0.00000000e+00] [2.89373078e-01 7.10626922e-01 5.00000000e-01] [7.10626922e-01 2.89373078e-01 5.00000000e-01] [3.51732575e-01 6.48267425e-01 1.65973851e-32] [6.48267425e-01 3.51732575e-01 0.00000000e+00] [8.51732575e-01 8.51732575e-01 5.00000000e-01] [1.48267425e-01 1.48267425e-01 5.00000000e-01] [3.83227174e-01 3.83227174e-01 3.11576799e-01] [6.16772826e-01 6.16772826e-01 3.11576799e-01] [1.16772826e-01 8.83227174e-01 8.11576799e-01] [8.83227174e-01 1.16772826e-01 8.11576799e-01] [1.16772826e-01 8.83227174e-01 1.88423201e-01] [8.83227174e-01 1.16772826e-01 1.88423201e-01] [3.83227174e-01 3.83227174e-01 6.88423201e-01] [6.16772826e-01 6.16772826e-01 6.88423201e-01]] cellpar = Cell([[8.028688979484684, 1.6145107116019133e-36, 1.3561535151615046e-31], [2.297753766161116e-37, 8.028688979484686, 1.4824091921964115e-17], [1.0668689405911524e-31, 1.3489363780450905e-17, 7.1479503567676685]]) forces = [[-2.47403080e-32 4.94806161e-32 -2.20263226e-32] [ 2.47403080e-32 4.15673114e-50 2.20263226e-32] [-1.41610009e-69 -4.94806161e-32 -9.13605201e-50] [ 4.94806161e-32 9.95019048e-69 8.35794132e-64] [ 1.99793604e-09 1.99793604e-09 3.68905744e-27] [-1.99793604e-09 -1.99793604e-09 -3.68892528e-27] [-1.99793604e-09 1.99793604e-09 3.68888123e-27] [ 1.99793604e-09 -1.99793604e-09 -3.68905744e-27] [ 3.77737519e-09 -3.77737519e-09 -6.97455224e-27] [-3.77737519e-09 3.77737519e-09 6.97450818e-27] [ 3.77737519e-09 3.77737519e-09 6.97455224e-27] [-3.77737519e-09 -3.77737519e-09 -6.97450818e-27] [-8.75665448e-10 -8.75665448e-10 1.10082190e-09] [ 8.75665448e-10 8.75665448e-10 1.10082190e-09] [ 8.75665448e-10 -8.75665448e-10 1.10082190e-09] [-8.75665448e-10 8.75665448e-10 1.10082190e-09] [ 8.75665448e-10 -8.75665448e-10 -1.10082190e-09] [-8.75665448e-10 8.75665448e-10 -1.10082190e-09] [-8.75665448e-10 -8.75665448e-10 -1.10082190e-09] [ 8.75665448e-10 8.75665448e-10 -1.10082190e-09]] stress = [ 1.80550293e-10 1.80550293e-10 -2.05664968e-10 2.05771581e-26 5.36950517e-35 -9.96083589e-51] energy per atom = -0.7773535663337428 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0