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 18:16:58 -33.466528 2.3147 BFGS: 1 18:16:58 -33.696813 2.3280 BFGS: 2 18:16:58 -34.047660 2.3498 BFGS: 3 18:16:58 -34.401624 2.3697 BFGS: 4 18:16:58 -34.758574 2.3896 BFGS: 5 18:16:59 -35.118498 2.4094 BFGS: 6 18:16:59 -35.481380 2.4291 BFGS: 7 18:16:59 -35.847207 2.4486 BFGS: 8 18:16:59 -36.215959 2.4681 BFGS: 9 18:16:59 -36.587616 2.4873 BFGS: 10 18:16:59 -36.962155 2.5065 BFGS: 11 18:16:59 -37.339550 2.5254 BFGS: 12 18:16:59 -37.719772 2.5442 BFGS: 13 18:16:59 -38.102791 2.5627 BFGS: 14 18:16:59 -38.488570 2.5810 BFGS: 15 18:16:59 -38.877074 2.5990 BFGS: 16 18:16:59 -39.268260 2.6168 BFGS: 17 18:16:59 -39.662085 2.6342 BFGS: 18 18:16:59 -40.058499 2.6513 BFGS: 19 18:16:59 -40.457452 2.6680 BFGS: 20 18:16:59 -40.858886 2.6844 BFGS: 21 18:16:59 -41.262742 2.7003 BFGS: 22 18:16:59 -41.668955 2.7158 BFGS: 23 18:16:59 -42.077644 2.7390 BFGS: 24 18:16:59 -42.489598 2.7536 BFGS: 25 18:16:59 -42.903705 2.7677 BFGS: 26 18:16:59 -43.319883 2.7812 BFGS: 27 18:16:59 -43.738040 2.7941 BFGS: 28 18:16:59 -44.158081 2.8063 BFGS: 29 18:16:59 -44.579907 2.8179 BFGS: 30 18:16:59 -45.003407 2.8287 BFGS: 31 18:16:59 -45.428470 2.8387 BFGS: 32 18:17:00 -45.854973 2.8479 BFGS: 33 18:17:00 -46.282788 2.8562 BFGS: 34 18:17:00 -46.711779 2.8636 BFGS: 35 18:17:00 -47.141900 2.8713 BFGS: 36 18:17:00 -47.573007 2.8766 BFGS: 37 18:17:00 -48.004838 2.8809 BFGS: 38 18:17:00 -48.437224 2.8840 BFGS: 39 18:17:00 -48.869986 2.8859 BFGS: 40 18:17:00 -49.304307 2.9002 BFGS: 41 18:17:00 -49.739309 2.8996 BFGS: 42 18:17:00 -50.174124 2.8977 BFGS: 43 18:17:00 -50.608533 2.8942 BFGS: 44 18:17:00 -51.042305 2.8892 BFGS: 45 18:17:00 -51.475197 2.8824 BFGS: 46 18:17:00 -51.906953 2.8740 BFGS: 47 18:17:00 -52.337303 2.8637 BFGS: 48 18:17:00 -52.765965 2.8515 BFGS: 49 18:17:00 -53.192674 2.8379 BFGS: 50 18:17:00 -53.617156 2.8215 BFGS: 51 18:17:00 -54.039014 2.8029 BFGS: 52 18:17:00 -54.457904 2.7819 BFGS: 53 18:17:00 -54.873464 2.7585 BFGS: 54 18:17:00 -55.285314 2.7324 BFGS: 55 18:17:00 -55.693058 2.7037 BFGS: 56 18:17:00 -56.096277 2.6721 BFGS: 57 18:17:00 -56.494534 2.6375 BFGS: 58 18:17:01 -56.887370 2.5998 BFGS: 59 18:17:01 -57.275435 2.5722 BFGS: 60 18:17:01 -57.657996 2.5280 BFGS: 61 18:17:01 -58.033656 2.4802 BFGS: 62 18:17:01 -58.401956 2.4300 BFGS: 63 18:17:01 -58.762346 2.3745 BFGS: 64 18:17:01 -59.114100 2.3149 BFGS: 65 18:17:01 -59.456585 2.2509 BFGS: 66 18:17:01 -59.789134 2.1823 BFGS: 67 18:17:01 -60.111052 2.1091 BFGS: 68 18:17:01 -60.421610 2.0308 BFGS: 69 18:17:01 -60.720044 1.9474 BFGS: 70 18:17:01 -61.005557 1.8585 BFGS: 71 18:17:01 -61.277313 1.7639 BFGS: 72 18:17:01 -61.534437 1.6634 BFGS: 73 18:17:01 -61.776015 1.5566 BFGS: 74 18:17:01 -62.001090 1.4433 BFGS: 75 18:17:01 -62.208659 1.3231 BFGS: 76 18:17:01 -62.397677 1.1959 BFGS: 77 18:17:01 -62.567047 1.0611 BFGS: 78 18:17:01 -62.715624 0.9186 BFGS: 79 18:17:01 -62.842209 0.7678 BFGS: 80 18:17:01 -62.945550 0.6086 BFGS: 81 18:17:01 -63.024335 0.4404 BFGS: 82 18:17:02 -63.077196 0.2628 BFGS: 83 18:17:02 -63.102699 0.0755 BFGS: 84 18:17:02 -63.104905 0.0029 BFGS: 85 18:17:02 -63.104908 0.0000 BFGS: 86 18:17:02 -63.104908 0.0000 BFGS: 87 18:17:02 -63.104908 0.0000 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