element(s): ['Mg', 'Si'] AFLOW prototype label: A2B_cF24_227_c_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9016'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Si'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[7.9016, 0, 0], [0, 7.9016, 0], [0, 0, 7.9016]] ========================================= Step Time Energy fmax BFGS: 0 17:17:00 -33.466528 2.314737 BFGS: 1 17:17:01 -33.696813 2.327968 BFGS: 2 17:17:02 -34.047660 2.349793 BFGS: 3 17:17:02 -34.401624 2.369728 BFGS: 4 17:17:03 -34.758574 2.389591 BFGS: 5 17:17:04 -35.118498 2.409370 BFGS: 6 17:17:05 -35.481380 2.429051 BFGS: 7 17:17:06 -35.847207 2.448617 BFGS: 8 17:17:07 -36.215959 2.468055 BFGS: 9 17:17:09 -36.587616 2.487347 BFGS: 10 17:17:10 -36.962155 2.506476 BFGS: 11 17:17:11 -37.339550 2.525424 BFGS: 12 17:17:11 -37.719772 2.544172 BFGS: 13 17:17:11 -38.102791 2.562700 BFGS: 14 17:17:12 -38.488570 2.580988 BFGS: 15 17:17:13 -38.877074 2.599014 BFGS: 16 17:17:13 -39.268260 2.616754 BFGS: 17 17:17:14 -39.662085 2.634186 BFGS: 18 17:17:15 -40.058499 2.651283 BFGS: 19 17:17:15 -40.457452 2.668021 BFGS: 20 17:17:16 -40.858886 2.684370 BFGS: 21 17:17:16 -41.262742 2.700304 BFGS: 22 17:17:16 -41.668955 2.715791 BFGS: 23 17:17:17 -42.077644 2.739003 BFGS: 24 17:17:17 -42.489598 2.753629 BFGS: 25 17:17:18 -42.903705 2.767712 BFGS: 26 17:17:18 -43.319883 2.781217 BFGS: 27 17:17:18 -43.738040 2.794105 BFGS: 28 17:17:19 -44.158081 2.806339 BFGS: 29 17:17:20 -44.579907 2.817876 BFGS: 30 17:17:21 -45.003407 2.828675 BFGS: 31 17:17:21 -45.428470 2.838689 BFGS: 32 17:17:22 -45.854973 2.847873 BFGS: 33 17:17:22 -46.282788 2.856177 BFGS: 34 17:17:23 -46.711779 2.863551 BFGS: 35 17:17:23 -47.141900 2.871272 BFGS: 36 17:17:24 -47.573007 2.876643 BFGS: 37 17:17:24 -48.004838 2.880917 BFGS: 38 17:17:25 -48.437224 2.884032 BFGS: 39 17:17:25 -48.869986 2.885924 BFGS: 40 17:17:25 -49.304307 2.900163 BFGS: 41 17:17:26 -49.739309 2.899627 BFGS: 42 17:17:26 -50.174124 2.897666 BFGS: 43 17:17:27 -50.608533 2.894202 BFGS: 44 17:17:27 -51.042305 2.889157 BFGS: 45 17:17:28 -51.475197 2.882449 BFGS: 46 17:17:28 -51.906953 2.873992 BFGS: 47 17:17:29 -52.337303 2.863695 BFGS: 48 17:17:30 -52.765965 2.851465 BFGS: 49 17:17:30 -53.192674 2.837890 BFGS: 50 17:17:30 -53.617156 2.821507 BFGS: 51 17:17:31 -54.039014 2.802883 BFGS: 52 17:17:31 -54.457904 2.781908 BFGS: 53 17:17:32 -54.873464 2.758465 BFGS: 54 17:17:32 -55.285314 2.732433 BFGS: 55 17:17:32 -55.693058 2.703683 BFGS: 56 17:17:33 -56.096277 2.672085 BFGS: 57 17:17:33 -56.494534 2.637499 BFGS: 58 17:17:33 -56.887370 2.599782 BFGS: 59 17:17:34 -57.275435 2.572217 BFGS: 60 17:17:34 -57.657996 2.528002 BFGS: 61 17:17:34 -58.033656 2.480187 BFGS: 62 17:17:34 -58.401956 2.430017 BFGS: 63 17:17:35 -58.762346 2.374503 BFGS: 64 17:17:35 -59.114100 2.314852 BFGS: 65 17:17:35 -59.456585 2.250869 BFGS: 66 17:17:36 -59.789134 2.182349 BFGS: 67 17:17:36 -60.111052 2.109081 BFGS: 68 17:17:37 -60.421610 2.030842 BFGS: 69 17:17:37 -60.720044 1.947400 BFGS: 70 17:17:37 -61.005557 1.858512 BFGS: 71 17:17:38 -61.277313 1.763927 BFGS: 72 17:17:38 -61.534437 1.663380 BFGS: 73 17:17:39 -61.776015 1.556595 BFGS: 74 17:17:39 -62.001090 1.443284 BFGS: 75 17:17:40 -62.208659 1.323147 BFGS: 76 17:17:40 -62.397677 1.195870 BFGS: 77 17:17:41 -62.567047 1.061124 BFGS: 78 17:17:41 -62.715624 0.918568 BFGS: 79 17:17:41 -62.842209 0.767843 BFGS: 80 17:17:41 -62.945550 0.608577 BFGS: 81 17:17:41 -63.024335 0.440378 BFGS: 82 17:17:42 -63.077196 0.262839 BFGS: 83 17:17:42 -63.102699 0.075535 BFGS: 84 17:17:43 -63.104905 0.002863 BFGS: 85 17:17:43 -63.104908 0.000030 BFGS: 86 17:17:43 -63.104908 0.000000 BFGS: 87 17:17:43 -63.104908 0.000000 Minimization converged after 87 steps. Maximum force component: 5.584343135037885e-30 eV/Angstrom Maximum stress component: 2.8726107142600645e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 1.45009359e-32 5.00000000e-01] [1.04063644e-32 5.00000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01]] cellpar = Cell([[6.534457778779539, 2.3832514063577088e-33, 2.371963306923644e-34], [3.206237213075057e-33, 6.534457778779539, -9.450764560635054e-18], [-2.442798694355965e-34, -9.450764560635063e-18, 6.534457778779539]]) forces = [[ 3.22173642e-31 4.29564857e-31 -1.07391214e-30] [-1.18130336e-30 -1.28869457e-30 8.59129713e-31] [ 1.07391214e-30 1.28869457e-30 1.50347700e-30] [-3.22173642e-31 3.43651885e-30 -3.22173642e-31] [ 3.11434521e-30 -1.82565064e-30 7.51738499e-31] [ 1.50347700e-30 6.44347285e-31 -9.66520927e-31] [ 1.28869457e-30 -2.14782428e-31 -4.29564857e-31] [ 1.18130336e-30 -8.59129713e-31 -8.59129713e-31] [-2.14782428e-30 -4.51043099e-30 7.51738499e-31] [ 1.50347700e-30 9.66520927e-31 -6.44347285e-31] [ 2.79217157e-30 1.28869457e-30 -4.29564857e-31] [ 6.44347285e-31 1.28869457e-30 -6.44347285e-31] [ 1.07391214e-31 -7.51738499e-31 -8.59129713e-31] [ 3.52794062e-64 7.51738499e-31 4.29564857e-31] [ 1.50347700e-30 -5.58434314e-30 3.22173642e-31] [-2.14782428e-31 1.07391214e-30 -1.07391214e-30] [-2.51698158e-32 1.59408833e-32 9.22893246e-33] [-2.51698158e-33 4.11106992e-32 3.35597544e-33] [ 3.35597544e-33 -3.39792513e-32 -5.87295702e-33] [-3.35597544e-33 1.30044048e-32 2.18138404e-32] [ 3.35597544e-33 1.34239018e-32 1.34239018e-32] [-1.34239018e-32 3.35597544e-33 6.71195088e-33] [ 3.35597544e-33 6.71195088e-33 6.71195088e-33] [-6.71195088e-33 -1.34239018e-32 3.35597544e-33]] stress = [-2.87261071e-15 -2.87261071e-15 -2.87261071e-15 3.54347050e-35 1.44334899e-34 -2.31098650e-52] energy per atom = -2.629371178945484 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0