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 16:53:46 -33.466528 2.314737 BFGS: 1 16:53:46 -33.696813 2.327968 BFGS: 2 16:53:47 -34.047660 2.349793 BFGS: 3 16:53:47 -34.401624 2.369728 BFGS: 4 16:53:48 -34.758574 2.389591 BFGS: 5 16:53:48 -35.118498 2.409370 BFGS: 6 16:53:49 -35.481380 2.429051 BFGS: 7 16:53:49 -35.847207 2.448617 BFGS: 8 16:53:50 -36.215959 2.468055 BFGS: 9 16:53:50 -36.587616 2.487347 BFGS: 10 16:53:51 -36.962155 2.506476 BFGS: 11 16:53:51 -37.339550 2.525424 BFGS: 12 16:53:52 -37.719772 2.544172 BFGS: 13 16:53:52 -38.102791 2.562700 BFGS: 14 16:53:53 -38.488570 2.580988 BFGS: 15 16:53:54 -38.877074 2.599014 BFGS: 16 16:53:54 -39.268260 2.616754 BFGS: 17 16:53:55 -39.662085 2.634186 BFGS: 18 16:53:55 -40.058499 2.651283 BFGS: 19 16:53:56 -40.457452 2.668021 BFGS: 20 16:53:56 -40.858886 2.684370 BFGS: 21 16:53:57 -41.262742 2.700304 BFGS: 22 16:53:57 -41.668955 2.715791 BFGS: 23 16:53:58 -42.077644 2.739003 BFGS: 24 16:53:58 -42.489598 2.753629 BFGS: 25 16:53:59 -42.903705 2.767712 BFGS: 26 16:53:59 -43.319883 2.781217 BFGS: 27 16:54:00 -43.738040 2.794105 BFGS: 28 16:54:00 -44.158081 2.806339 BFGS: 29 16:54:00 -44.579907 2.817876 BFGS: 30 16:54:01 -45.003407 2.828675 BFGS: 31 16:54:01 -45.428470 2.838689 BFGS: 32 16:54:02 -45.854973 2.847873 BFGS: 33 16:54:03 -46.282788 2.856177 BFGS: 34 16:54:03 -46.711779 2.863551 BFGS: 35 16:54:04 -47.141900 2.871272 BFGS: 36 16:54:04 -47.573007 2.876643 BFGS: 37 16:54:05 -48.004838 2.880917 BFGS: 38 16:54:05 -48.437224 2.884032 BFGS: 39 16:54:05 -48.869986 2.885924 BFGS: 40 16:54:06 -49.304307 2.900163 BFGS: 41 16:54:06 -49.739309 2.899627 BFGS: 42 16:54:07 -50.174124 2.897666 BFGS: 43 16:54:07 -50.608533 2.894202 BFGS: 44 16:54:08 -51.042305 2.889157 BFGS: 45 16:54:08 -51.475197 2.882449 BFGS: 46 16:54:09 -51.906953 2.873992 BFGS: 47 16:54:09 -52.337303 2.863695 BFGS: 48 16:54:10 -52.765965 2.851465 BFGS: 49 16:54:10 -53.192674 2.837890 BFGS: 50 16:54:11 -53.617156 2.821507 BFGS: 51 16:54:12 -54.039014 2.802883 BFGS: 52 16:54:12 -54.457904 2.781908 BFGS: 53 16:54:13 -54.873464 2.758465 BFGS: 54 16:54:13 -55.285314 2.732433 BFGS: 55 16:54:14 -55.693058 2.703683 BFGS: 56 16:54:14 -56.096277 2.672085 BFGS: 57 16:54:15 -56.494534 2.637499 BFGS: 58 16:54:15 -56.887370 2.599782 BFGS: 59 16:54:16 -57.275435 2.572217 BFGS: 60 16:54:16 -57.657996 2.528002 BFGS: 61 16:54:17 -58.033656 2.480187 BFGS: 62 16:54:17 -58.401956 2.430017 BFGS: 63 16:54:18 -58.762346 2.374503 BFGS: 64 16:54:18 -59.114100 2.314852 BFGS: 65 16:54:19 -59.456585 2.250869 BFGS: 66 16:54:19 -59.789134 2.182349 BFGS: 67 16:54:20 -60.111052 2.109081 BFGS: 68 16:54:20 -60.421610 2.030842 BFGS: 69 16:54:21 -60.720044 1.947400 BFGS: 70 16:54:22 -61.005557 1.858512 BFGS: 71 16:54:22 -61.277313 1.763927 BFGS: 72 16:54:23 -61.534437 1.663380 BFGS: 73 16:54:23 -61.776015 1.556595 BFGS: 74 16:54:24 -62.001090 1.443284 BFGS: 75 16:54:24 -62.208659 1.323147 BFGS: 76 16:54:25 -62.397677 1.195870 BFGS: 77 16:54:26 -62.567047 1.061124 BFGS: 78 16:54:26 -62.715624 0.918568 BFGS: 79 16:54:27 -62.842209 0.767843 BFGS: 80 16:54:27 -62.945550 0.608577 BFGS: 81 16:54:28 -63.024335 0.440378 BFGS: 82 16:54:29 -63.077196 0.262839 BFGS: 83 16:54:29 -63.102699 0.075535 BFGS: 84 16:54:30 -63.104905 0.002863 BFGS: 85 16:54:30 -63.104908 0.000030 BFGS: 86 16:54:31 -63.104908 0.000000 BFGS: 87 16:54:32 -63.104908 0.000000 Minimization converged after 87 steps. Maximum force component: 3.94662711947389e-30 eV/Angstrom Maximum stress component: 2.296617559028774e-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 8.02462722e-33 1.05846065e-32] [2.02864912e-32 4.30312325e-33 5.00000000e-01] [1.34171626e-32 5.00000000e-01 6.18942385e-33] [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, -3.890570580544923e-33, -2.8278146392586712e-33], [-8.829612785884959e-33, 6.534457778779539, -3.5955409358870855e-18], [2.8222786064398485e-33, -3.595540935887093e-18, 6.534457778779539]]) forces = [[ 3.22173642e-31 1.26184677e-30 4.83260464e-31] [-1.61086821e-31 -3.94662712e-30 1.55717260e-30] [ 3.75869249e-31 8.59129713e-31 -2.14782428e-31] [-1.33903420e-30 2.63108475e-30 1.28869457e-30] [ 8.05434106e-31 3.75869249e-31 -1.07391214e-31] [-4.29564857e-31 -2.01358527e-31 -1.87934625e-31] [ 2.68478035e-31 -1.34239018e-30 -5.36956071e-31] [ 4.29564857e-31 9.12825320e-31 6.98042892e-31] [-1.79880284e-30 -2.68478035e-31 7.51738499e-31] [-1.08733604e-30 -5.36956071e-32 -8.32281910e-31] [ 4.29564857e-31 -1.07391214e-31 -1.07391214e-30] [ 1.07391214e-30 9.12825320e-31 -4.42988758e-31] [-8.05434106e-32 9.66520927e-31 5.10108267e-31] [-1.66456382e-30 2.09412868e-30 -8.05434106e-32] [ 2.14782428e-31 -3.14622698e-31 -1.31554237e-30] [-5.36956071e-31 1.07391214e-30 1.07391214e-31] [ 1.00679263e-32 5.03396316e-33 -1.34239018e-32] [ 3.35597544e-32 7.71874352e-32 -1.00679263e-32] [-1.00679263e-32 3.35597544e-32 -3.35597544e-33] [-3.69157299e-32 4.02717053e-32 -1.00679263e-32] [ 2.85257913e-32 -1.34239018e-32 7.38641062e-51] [ 2.18138404e-32 2.01358527e-32 3.02037790e-32] [ 1.67798772e-33 -8.78846069e-32 -2.34918281e-32] [-1.51018895e-32 2.09748465e-32 3.18817667e-32]] stress = [-2.29661756e-15 -2.29661756e-15 -2.29661756e-15 1.23445373e-34 3.48977741e-64 1.14709554e-63] energy per atom = -2.629371178945481 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0