element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: MEAM_LAMMPS_Lee_2007_Si__MO_774917820956_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 15:59:14 -58.970758 3.617335 BFGS: 1 15:59:14 -59.352746 3.217166 BFGS: 2 15:59:14 -59.610763 2.883906 BFGS: 3 15:59:14 -59.808174 2.612481 BFGS: 4 15:59:14 -59.981812 2.382832 BFGS: 5 15:59:14 -60.145065 2.181149 BFGS: 6 15:59:14 -60.302406 1.999407 BFGS: 7 15:59:14 -60.455167 1.832761 BFGS: 8 15:59:14 -60.603496 1.678067 BFGS: 9 15:59:14 -60.747076 1.533147 BFGS: 10 15:59:14 -60.885416 1.396411 BFGS: 11 15:59:14 -61.017984 1.266659 BFGS: 12 15:59:14 -61.144272 1.142964 BFGS: 13 15:59:14 -61.263838 1.024604 BFGS: 14 15:59:14 -61.376343 0.911005 BFGS: 15 15:59:14 -61.481573 0.837304 BFGS: 16 15:59:14 -61.579431 0.852313 BFGS: 17 15:59:14 -61.669923 0.864793 BFGS: 18 15:59:14 -61.753155 0.874834 BFGS: 19 15:59:14 -61.829339 0.882648 BFGS: 20 15:59:15 -61.898792 0.888603 BFGS: 21 15:59:15 -61.961945 0.893254 BFGS: 22 15:59:15 -62.019354 0.897406 BFGS: 23 15:59:15 -62.071722 0.902211 BFGS: 24 15:59:15 -62.119918 0.909296 BFGS: 25 15:59:15 -62.165005 0.920939 BFGS: 26 15:59:15 -62.208257 0.940224 BFGS: 27 15:59:15 -62.251139 0.971050 BFGS: 28 15:59:15 -62.295216 1.017684 BFGS: 29 15:59:15 -62.341045 1.083318 BFGS: 30 15:59:15 -62.392005 1.169169 BFGS: 31 15:59:15 -62.452185 1.276801 BFGS: 32 15:59:15 -62.523554 1.402544 BFGS: 33 15:59:15 -62.607256 1.540456 BFGS: 34 15:59:15 -62.705317 1.686220 BFGS: 35 15:59:15 -62.819262 1.834639 BFGS: 36 15:59:15 -62.950032 1.979434 BFGS: 37 15:59:15 -63.097863 2.113147 BFGS: 38 15:59:15 -63.262152 2.227203 BFGS: 39 15:59:15 -63.441337 2.312126 BFGS: 40 15:59:15 -63.632809 2.358172 BFGS: 41 15:59:15 -63.832937 2.365134 BFGS: 42 15:59:15 -64.033386 2.404072 BFGS: 43 15:59:15 -64.227178 2.392381 BFGS: 44 15:59:15 -64.409613 2.330636 BFGS: 45 15:59:15 -64.576452 2.221991 BFGS: 46 15:59:15 -64.724285 2.072014 BFGS: 47 15:59:15 -64.850851 1.888284 BFGS: 48 15:59:15 -64.955290 1.679768 BFGS: 49 15:59:15 -65.038319 1.456100 BFGS: 50 15:59:15 -65.102290 1.226834 BFGS: 51 15:59:15 -65.151157 1.104124 BFGS: 52 15:59:15 -65.190228 1.118633 BFGS: 53 15:59:15 -65.225385 1.129617 BFGS: 54 15:59:15 -65.261572 1.136380 BFGS: 55 15:59:15 -65.301715 1.138377 BFGS: 56 15:59:15 -65.346974 1.135069 BFGS: 57 15:59:15 -65.397471 1.125716 BFGS: 58 15:59:15 -65.452783 1.109240 BFGS: 59 15:59:15 -65.508860 1.085651 BFGS: 60 15:59:15 -65.560247 1.057101 BFGS: 61 15:59:15 -65.607599 1.023810 BFGS: 62 15:59:15 -65.651282 0.985877 BFGS: 63 15:59:15 -65.691521 0.943326 BFGS: 64 15:59:15 -65.728473 0.896121 BFGS: 65 15:59:16 -65.762255 0.844181 BFGS: 66 15:59:16 -65.792967 0.787380 BFGS: 67 15:59:16 -65.820711 0.725547 BFGS: 68 15:59:16 -65.845605 0.658461 BFGS: 69 15:59:16 -65.867808 0.585832 BFGS: 70 15:59:16 -65.887547 0.559219 BFGS: 71 15:59:16 -65.905161 0.626908 BFGS: 72 15:59:16 -65.921177 0.683046 BFGS: 73 15:59:16 -65.936427 0.721625 BFGS: 74 15:59:16 -65.952248 0.730520 BFGS: 75 15:59:16 -65.970882 0.679008 BFGS: 76 15:59:16 -65.989094 0.537693 BFGS: 77 15:59:16 -66.005845 0.288072 BFGS: 78 15:59:16 -66.014382 0.141719 BFGS: 79 15:59:16 -66.017715 0.118903 BFGS: 80 15:59:16 -66.019807 0.102527 BFGS: 81 15:59:16 -66.022621 0.101162 BFGS: 82 15:59:16 -66.028262 0.156323 BFGS: 83 15:59:16 -66.045206 0.287644 BFGS: 84 15:59:16 -66.061897 0.387867 BFGS: 85 15:59:16 -66.069584 0.406471 BFGS: 86 15:59:16 -66.079122 0.337023 BFGS: 87 15:59:16 -66.094780 0.180678 BFGS: 88 15:59:16 -66.103270 0.072326 BFGS: 89 15:59:16 -66.104682 0.031692 BFGS: 90 15:59:16 -66.104927 0.012044 BFGS: 91 15:59:16 -66.104961 0.001843 BFGS: 92 15:59:16 -66.104961 0.000494 BFGS: 93 15:59:16 -66.104961 0.000344 BFGS: 94 15:59:16 -66.104961 0.000092 BFGS: 95 15:59:16 -66.104961 0.000035 BFGS: 96 15:59:16 -66.104961 0.000004 BFGS: 97 15:59:16 -66.104961 0.000000 BFGS: 98 15:59:16 -66.104961 0.000000 BFGS: 99 15:59:16 -66.104961 0.000000 Minimization converged after 99 steps. Maximum force component: 2.371279552923489e-10 eV/Angstrom Maximum stress component: 2.870887052092454e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.40143722e-35 2.68475269e-01 0.00000000e+00] [0.00000000e+00 7.31524731e-01 0.00000000e+00] [1.41130453e-35 7.68475269e-01 5.00000000e-01] [0.00000000e+00 2.31524731e-01 5.00000000e-01] [5.00000000e-01 2.68475269e-01 5.00000000e-01] [5.00000000e-01 7.31524731e-01 5.00000000e-01] [5.00000000e-01 7.68475269e-01 0.00000000e+00] [5.00000000e-01 2.31524731e-01 2.59176184e-32] [2.21225034e-01 1.00000000e+00 0.00000000e+00] [7.78774966e-01 1.00000000e+00 1.10202595e-36] [2.21225034e-01 5.00000000e-01 5.00000000e-01] [7.78774966e-01 5.00000000e-01 5.00000000e-01] [7.21225034e-01 1.00000000e+00 5.00000000e-01] [2.78774966e-01 1.00000000e+00 5.00000000e-01] [7.21225034e-01 5.00000000e-01 4.71229426e-33] [2.78774966e-01 5.00000000e-01 4.71229426e-33]] cellpar = Cell([[6.175885734413972, -2.0618931704831332e-54, -9.146032357436752e-38], [-1.0925950243417292e-52, 8.437649818713195, 4.291354745318802e-16], [5.685626974052112e-38, 2.5678091013199634e-16, 5.231401503352794]]) forces = [[ 1.95346550e-63 -1.50857889e-10 -7.67257151e-27] [-1.95346550e-63 1.50857889e-10 7.67257151e-27] [ 1.95346550e-63 -1.50857889e-10 -7.67257151e-27] [-1.95346550e-63 1.50857889e-10 7.67257151e-27] [ 1.95346550e-63 -1.50857889e-10 -7.67257151e-27] [-1.95346550e-63 1.50857889e-10 7.67257151e-27] [ 1.95346550e-63 -1.50857889e-10 -7.67257151e-27] [-1.95346550e-63 1.50857889e-10 7.67257151e-27] [-2.37127955e-10 3.16506908e-48 6.44820020e-32] [ 2.37127955e-10 4.74760362e-48 9.67230029e-32] [-2.37127955e-10 6.33013816e-48 1.28964004e-31] [ 2.37127955e-10 1.58253454e-48 3.22410010e-32] [-2.37127955e-10 3.16506908e-48 6.44820020e-32] [ 2.37127955e-10 6.33013816e-48 1.28964004e-31] [-2.37127955e-10 6.33013816e-48 1.28964004e-31] [ 2.37127955e-10 -7.91679983e-65 -3.51169054e-48]] stress = [-7.34455361e-11 2.87088705e-10 1.23460259e-11 1.68481011e-24 1.19221114e-35 -3.18147007e-52] energy per atom = -4.131560086734447 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0