element(s): ['Si'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.7362', '0.76473335', '0.31636148', '0.12789779'] model name: MEAM_LAMMPS_Lee_2007_Si__MO_774917820956_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.88973335 0.88973335 0.88973335] [0.44136148 0.44136148 0.25289779]] spacegroup = 227 cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]] ========================================= Step Time Energy fmax BFGS: 0 15:04:19 -537.051884 1.002591 BFGS: 1 15:04:19 -537.561717 1.024180 BFGS: 2 15:04:20 -539.326380 1.124115 BFGS: 3 15:04:20 -540.993154 1.155695 BFGS: 4 15:04:21 -542.242618 1.038419 BFGS: 5 15:04:21 -543.599751 0.872582 BFGS: 6 15:04:22 -544.783931 0.986512 BFGS: 7 15:04:22 -545.952503 1.015016 BFGS: 8 15:04:23 -547.480825 0.888765 BFGS: 9 15:04:23 -549.305437 0.499123 BFGS: 10 15:04:24 -549.667931 0.219258 BFGS: 11 15:04:25 -549.747410 0.111392 BFGS: 12 15:04:25 -549.760315 0.108143 BFGS: 13 15:04:26 -549.789975 0.094482 BFGS: 14 15:04:26 -549.790386 0.093964 BFGS: 15 15:04:27 -549.801028 0.079706 BFGS: 16 15:04:27 -549.810046 0.066694 BFGS: 17 15:04:27 -549.818806 0.054383 BFGS: 18 15:04:28 -549.827140 0.042547 BFGS: 19 15:04:29 -549.834579 0.033203 BFGS: 20 15:04:29 -549.840580 0.025261 BFGS: 21 15:04:29 -549.844611 0.014868 BFGS: 22 15:04:30 -549.846104 0.002081 BFGS: 23 15:04:30 -549.846122 0.000957 BFGS: 24 15:04:31 -549.846128 0.000008 BFGS: 25 15:04:31 -549.846128 0.000000 BFGS: 26 15:04:32 -549.846128 0.000000 Minimization converged after 26 steps. Maximum force component: 3.1387883543618587e-10 eV/Angstrom Maximum stress component: 6.400168798995583e-12 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.98047999e-33 0.00000000e+00 1.29610548e-32] [2.37543908e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.02186042e-33] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [8.75322858e-01 8.75322858e-01 8.75322858e-01] [1.24677142e-01 6.24677142e-01 3.75322858e-01] [6.24677142e-01 3.75322858e-01 1.24677142e-01] [3.75322858e-01 1.24677142e-01 6.24677142e-01] [6.25322858e-01 1.25322858e-01 8.74677142e-01] [3.74677142e-01 3.74677142e-01 3.74677142e-01] [1.25322858e-01 8.74677142e-01 6.25322858e-01] [8.74677142e-01 6.25322858e-01 1.25322858e-01] [1.25322858e-01 6.25322858e-01 8.74677142e-01] [6.25322858e-01 8.74677142e-01 1.25322858e-01] [8.74677142e-01 1.25322858e-01 6.25322858e-01] [6.24677142e-01 1.24677142e-01 3.75322858e-01] [1.24677142e-01 3.75322858e-01 6.24677142e-01] [3.75322858e-01 6.24677142e-01 1.24677142e-01] [8.75322858e-01 3.75322858e-01 3.75322858e-01] [1.24677142e-01 1.24677142e-01 8.75322858e-01] [6.24677142e-01 8.75322858e-01 6.24677142e-01] [6.25322858e-01 6.25322858e-01 3.74677142e-01] [3.74677142e-01 8.74677142e-01 8.74677142e-01] [1.25322858e-01 3.74677142e-01 1.25322858e-01] [1.25322858e-01 1.25322858e-01 3.74677142e-01] [6.25322858e-01 3.74677142e-01 6.25322858e-01] [6.24677142e-01 6.24677142e-01 8.75322858e-01] [1.24677142e-01 8.75322858e-01 1.24677142e-01] [3.75322858e-01 8.75322858e-01 3.75322858e-01] [8.75322858e-01 1.24677142e-01 1.24677142e-01] [8.74677142e-01 3.74677142e-01 8.74677142e-01] [3.74677142e-01 6.25322858e-01 6.25322858e-01] [3.74677142e-01 1.25322858e-01 1.25322858e-01] [8.75322858e-01 6.24677142e-01 6.24677142e-01] [3.75322858e-01 3.75322858e-01 8.75322858e-01] [8.74677142e-01 8.74677142e-01 3.74677142e-01] [4.43458321e-01 4.43458321e-01 2.51925476e-01] [5.56541679e-01 5.65416787e-02 7.51925476e-01] [5.65416787e-02 9.43458321e-01 7.48074524e-01] [9.43458321e-01 5.56541679e-01 2.48074524e-01] [2.51925476e-01 4.43458321e-01 4.43458321e-01] [7.51925476e-01 5.56541679e-01 5.65416787e-02] [7.48074524e-01 5.65416787e-02 9.43458321e-01] [2.48074524e-01 9.43458321e-01 5.56541679e-01] [4.43458321e-01 2.51925476e-01 4.43458321e-01] [5.65416787e-02 7.51925476e-01 5.56541679e-01] [9.43458321e-01 7.48074524e-01 5.65416787e-02] [5.56541679e-01 2.48074524e-01 9.43458321e-01] [1.93458321e-01 6.93458321e-01 4.98074524e-01] [8.06541679e-01 8.06541679e-01 9.98074524e-01] [6.93458321e-01 3.06541679e-01 1.92547599e-03] [3.06541679e-01 1.93458321e-01 5.01925476e-01] [1.93458321e-01 5.01925476e-01 3.06541679e-01] [3.06541679e-01 1.92547599e-03 6.93458321e-01] [8.06541679e-01 9.98074524e-01 8.06541679e-01] [6.93458321e-01 4.98074524e-01 1.93458321e-01] [1.92547599e-03 6.93458321e-01 3.06541679e-01] [5.01925476e-01 3.06541679e-01 1.93458321e-01] [4.98074524e-01 1.93458321e-01 6.93458321e-01] [9.98074524e-01 8.06541679e-01 8.06541679e-01] [6.93458321e-01 1.93458321e-01 4.98074524e-01] [1.93458321e-01 3.06541679e-01 5.01925476e-01] [3.06541679e-01 6.93458321e-01 1.92547599e-03] [4.98074524e-01 6.93458321e-01 1.93458321e-01] [5.01925476e-01 1.93458321e-01 3.06541679e-01] [1.92547599e-03 3.06541679e-01 6.93458321e-01] [1.93458321e-01 4.98074524e-01 6.93458321e-01] [3.06541679e-01 5.01925476e-01 1.93458321e-01] [6.93458321e-01 1.92547599e-03 3.06541679e-01] [5.65416787e-02 5.56541679e-01 7.51925476e-01] [5.56541679e-01 9.43458321e-01 2.48074524e-01] [9.43458321e-01 5.65416787e-02 7.48074524e-01] [5.65416787e-02 7.48074524e-01 9.43458321e-01] [9.43458321e-01 2.48074524e-01 5.56541679e-01] [5.56541679e-01 7.51925476e-01 5.65416787e-02] [2.48074524e-01 5.56541679e-01 9.43458321e-01] [7.48074524e-01 9.43458321e-01 5.65416787e-02] [7.51925476e-01 5.65416787e-02 5.56541679e-01] [4.43458321e-01 9.43458321e-01 7.51925476e-01] [5.56541679e-01 5.56541679e-01 2.51925476e-01] [5.65416787e-02 4.43458321e-01 2.48074524e-01] [2.51925476e-01 9.43458321e-01 9.43458321e-01] [7.48074524e-01 5.56541679e-01 4.43458321e-01] [2.48074524e-01 4.43458321e-01 5.65416787e-02] [4.43458321e-01 7.51925476e-01 9.43458321e-01] [5.65416787e-02 2.51925476e-01 5.65416787e-02] [5.56541679e-01 7.48074524e-01 4.43458321e-01] [1.93458321e-01 1.93458321e-01 9.98074524e-01] [8.06541679e-01 3.06541679e-01 4.98074524e-01] [6.93458321e-01 8.06541679e-01 5.01925476e-01] [1.93458321e-01 1.92547599e-03 8.06541679e-01] [8.06541679e-01 4.98074524e-01 3.06541679e-01] [6.93458321e-01 9.98074524e-01 6.93458321e-01] [1.92547599e-03 1.93458321e-01 8.06541679e-01] [5.01925476e-01 8.06541679e-01 6.93458321e-01] [9.98074524e-01 3.06541679e-01 3.06541679e-01] [6.93458321e-01 6.93458321e-01 9.98074524e-01] [1.93458321e-01 8.06541679e-01 1.92547599e-03] [5.01925476e-01 6.93458321e-01 8.06541679e-01] [1.92547599e-03 8.06541679e-01 1.93458321e-01] [1.93458321e-01 9.98074524e-01 1.93458321e-01] [6.93458321e-01 5.01925476e-01 8.06541679e-01] [5.65416787e-02 5.65416787e-02 2.51925476e-01] [5.56541679e-01 4.43458321e-01 7.48074524e-01] [5.65416787e-02 2.48074524e-01 4.43458321e-01] [5.56541679e-01 2.51925476e-01 5.56541679e-01] [2.48074524e-01 5.65416787e-02 4.43458321e-01] [7.48074524e-01 4.43458321e-01 5.56541679e-01] [9.43458321e-01 4.43458321e-01 7.51925476e-01] [4.43458321e-01 5.56541679e-01 7.48074524e-01] [7.51925476e-01 4.43458321e-01 9.43458321e-01] [2.51925476e-01 5.56541679e-01 5.56541679e-01] [9.43458321e-01 2.51925476e-01 9.43458321e-01] [4.43458321e-01 7.48074524e-01 5.56541679e-01] [3.06541679e-01 8.06541679e-01 4.98074524e-01] [8.06541679e-01 1.93458321e-01 1.92547599e-03] [8.06541679e-01 1.92547599e-03 1.93458321e-01] [3.06541679e-01 9.98074524e-01 3.06541679e-01] [9.98074524e-01 1.93458321e-01 1.93458321e-01] [4.98074524e-01 8.06541679e-01 3.06541679e-01] [8.06541679e-01 6.93458321e-01 5.01925476e-01] [9.98074524e-01 6.93458321e-01 6.93458321e-01] [8.06541679e-01 5.01925476e-01 6.93458321e-01] [4.43458321e-01 5.65416787e-02 2.48074524e-01] [4.43458321e-01 2.48074524e-01 5.65416787e-02] [2.51925476e-01 5.65416787e-02 5.65416787e-02] [9.43458321e-01 9.43458321e-01 2.51925476e-01] [7.51925476e-01 9.43458321e-01 4.43458321e-01] [9.43458321e-01 7.51925476e-01 4.43458321e-01] [3.06541679e-01 3.06541679e-01 9.98074524e-01] [3.06541679e-01 4.98074524e-01 8.06541679e-01] [4.98074524e-01 3.06541679e-01 8.06541679e-01]] cellpar = Cell([[14.785820755667851, 7.612363595882022e-34, 5.127032520981247e-34], [1.9174663553510144e-32, 14.785820755667851, -1.1305091585224349e-19], [-9.153536586224612e-35, -1.1305091585224137e-19, 14.785820755667851]]) forces = [[ 4.25248394e-31 -1.51874426e-31 3.03748853e-32] [-1.82249312e-31 3.03748853e-32 6.07497706e-32] [-1.51874426e-31 -6.68247476e-31 1.21499541e-31] [ 1.51874426e-31 -3.34123738e-31 -1.21499541e-31] [ 4.55623279e-32 2.27811640e-32 -3.03748853e-31] [ 1.97436754e-31 2.42999082e-31 -4.55623279e-32] [ 3.03748853e-32 -3.03748853e-32 1.51874426e-31] [-1.51874426e-32 1.21499541e-31 6.07497706e-32] [-2.33863770e-10 -2.33863770e-10 -2.33863770e-10] [ 2.33863770e-10 2.33863770e-10 -2.33863770e-10] [ 2.33863770e-10 -2.33863770e-10 2.33863770e-10] [-2.33863770e-10 2.33863770e-10 2.33863770e-10] [-2.33863770e-10 -2.33863770e-10 2.33863770e-10] [ 2.33863770e-10 2.33863770e-10 2.33863770e-10] [-2.33863770e-10 2.33863770e-10 -2.33863770e-10] [ 2.33863770e-10 -2.33863770e-10 -2.33863770e-10] [-2.33863770e-10 -2.33863770e-10 2.33863770e-10] [-2.33863770e-10 2.33863770e-10 -2.33863770e-10] [ 2.33863770e-10 -2.33863770e-10 -2.33863770e-10] [ 2.33863770e-10 2.33863770e-10 -2.33863770e-10] [ 2.33863770e-10 -2.33863770e-10 2.33863770e-10] [-2.33863770e-10 2.33863770e-10 2.33863770e-10] [-2.33863770e-10 -2.33863770e-10 -2.33863770e-10] [ 2.33863770e-10 2.33863770e-10 -2.33863770e-10] [ 2.33863770e-10 -2.33863770e-10 2.33863770e-10] [-2.33863770e-10 -2.33863770e-10 2.33863770e-10] [ 2.33863770e-10 2.33863770e-10 2.33863770e-10] [-2.33863770e-10 2.33863770e-10 -2.33863770e-10] [-2.33863770e-10 -2.33863770e-10 2.33863770e-10] [-2.33863770e-10 2.33863770e-10 -2.33863770e-10] [ 2.33863770e-10 2.33863770e-10 -2.33863770e-10] [ 2.33863770e-10 -2.33863770e-10 2.33863770e-10] [-2.33863770e-10 -2.33863770e-10 -2.33863770e-10] [-2.33863770e-10 2.33863770e-10 2.33863770e-10] [ 2.33863770e-10 2.33863770e-10 2.33863770e-10] [ 2.33863770e-10 -2.33863770e-10 -2.33863770e-10] [ 2.33863770e-10 -2.33863770e-10 -2.33863770e-10] [-2.33863770e-10 2.33863770e-10 2.33863770e-10] [-2.33863770e-10 -2.33863770e-10 -2.33863770e-10] [ 2.33863770e-10 2.33863770e-10 2.33863770e-10] [ 3.13878835e-10 3.13878835e-10 -1.54210555e-10] [-3.13878835e-10 -3.13878835e-10 -1.54210555e-10] [-3.13878835e-10 3.13878835e-10 1.54210555e-10] [ 3.13878835e-10 -3.13878835e-10 1.54210555e-10] [-1.54210555e-10 3.13878835e-10 3.13878835e-10] [-1.54210555e-10 -3.13878835e-10 -3.13878835e-10] [ 1.54210555e-10 -3.13878835e-10 3.13878835e-10] [ 1.54210555e-10 3.13878835e-10 -3.13878835e-10] [ 3.13878835e-10 -1.54210555e-10 3.13878835e-10] [-3.13878835e-10 -1.54210555e-10 -3.13878835e-10] [ 3.13878835e-10 1.54210555e-10 -3.13878835e-10] [-3.13878835e-10 1.54210555e-10 3.13878835e-10] [ 3.13878835e-10 3.13878835e-10 1.54210555e-10] [-3.13878835e-10 -3.13878835e-10 1.54210555e-10] [ 3.13878835e-10 -3.13878835e-10 -1.54210555e-10] [-3.13878835e-10 3.13878835e-10 -1.54210555e-10] [ 3.13878835e-10 -1.54210555e-10 -3.13878835e-10] [-3.13878835e-10 -1.54210555e-10 3.13878835e-10] [-3.13878835e-10 1.54210555e-10 -3.13878835e-10] [ 3.13878835e-10 1.54210555e-10 3.13878835e-10] [-1.54210555e-10 3.13878835e-10 -3.13878835e-10] [-1.54210555e-10 -3.13878835e-10 3.13878835e-10] [ 1.54210555e-10 3.13878835e-10 3.13878835e-10] [ 1.54210555e-10 -3.13878835e-10 -3.13878835e-10] [ 3.13878835e-10 3.13878835e-10 1.54210555e-10] [ 3.13878835e-10 -3.13878835e-10 -1.54210555e-10] [-3.13878835e-10 3.13878835e-10 -1.54210555e-10] [ 1.54210555e-10 3.13878835e-10 3.13878835e-10] [-1.54210555e-10 3.13878835e-10 -3.13878835e-10] [-1.54210555e-10 -3.13878835e-10 3.13878835e-10] [ 3.13878835e-10 1.54210555e-10 3.13878835e-10] [-3.13878835e-10 -1.54210555e-10 3.13878835e-10] [ 3.13878835e-10 -1.54210555e-10 -3.13878835e-10] [-3.13878835e-10 -3.13878835e-10 -1.54210555e-10] [-3.13878835e-10 3.13878835e-10 1.54210555e-10] [ 3.13878835e-10 -3.13878835e-10 1.54210555e-10] [-3.13878835e-10 1.54210555e-10 3.13878835e-10] [ 3.13878835e-10 1.54210555e-10 -3.13878835e-10] [-3.13878835e-10 -1.54210555e-10 -3.13878835e-10] [ 1.54210555e-10 -3.13878835e-10 3.13878835e-10] [ 1.54210555e-10 3.13878835e-10 -3.13878835e-10] [-1.54210555e-10 -3.13878835e-10 -3.13878835e-10] [ 3.13878835e-10 3.13878835e-10 -1.54210555e-10] [-3.13878835e-10 -3.13878835e-10 -1.54210555e-10] [-3.13878835e-10 3.13878835e-10 1.54210555e-10] [-1.54210555e-10 3.13878835e-10 3.13878835e-10] [ 1.54210555e-10 -3.13878835e-10 3.13878835e-10] [ 1.54210555e-10 3.13878835e-10 -3.13878835e-10] [ 3.13878835e-10 -1.54210555e-10 3.13878835e-10] [-3.13878835e-10 -1.54210555e-10 -3.13878835e-10] [-3.13878835e-10 1.54210555e-10 3.13878835e-10] [ 3.13878835e-10 3.13878835e-10 1.54210555e-10] [-3.13878835e-10 -3.13878835e-10 1.54210555e-10] [ 3.13878835e-10 -3.13878835e-10 -1.54210555e-10] [ 3.13878835e-10 -1.54210555e-10 -3.13878835e-10] [-3.13878835e-10 1.54210555e-10 -3.13878835e-10] [ 3.13878835e-10 1.54210555e-10 3.13878835e-10] [-1.54210555e-10 3.13878835e-10 -3.13878835e-10] [-1.54210555e-10 -3.13878835e-10 3.13878835e-10] [ 1.54210555e-10 -3.13878835e-10 -3.13878835e-10] [ 3.13878835e-10 3.13878835e-10 1.54210555e-10] [ 3.13878835e-10 -3.13878835e-10 -1.54210555e-10] [-1.54210555e-10 3.13878835e-10 -3.13878835e-10] [-1.54210555e-10 -3.13878835e-10 3.13878835e-10] [ 3.13878835e-10 1.54210555e-10 3.13878835e-10] [ 3.13878835e-10 -1.54210555e-10 -3.13878835e-10] [-3.13878835e-10 -3.13878835e-10 -1.54210555e-10] [-3.13878835e-10 3.13878835e-10 1.54210555e-10] [-3.13878835e-10 1.54210555e-10 3.13878835e-10] [-3.13878835e-10 -1.54210555e-10 -3.13878835e-10] [ 1.54210555e-10 -3.13878835e-10 3.13878835e-10] [ 1.54210555e-10 3.13878835e-10 -3.13878835e-10] [ 3.13878835e-10 3.13878835e-10 -1.54210555e-10] [ 3.13878835e-10 -3.13878835e-10 1.54210555e-10] [-1.54210555e-10 3.13878835e-10 3.13878835e-10] [-1.54210555e-10 -3.13878835e-10 -3.13878835e-10] [ 3.13878835e-10 -1.54210555e-10 3.13878835e-10] [ 3.13878835e-10 1.54210555e-10 -3.13878835e-10] [-3.13878835e-10 -3.13878835e-10 1.54210555e-10] [-3.13878835e-10 3.13878835e-10 -1.54210555e-10] [-3.13878835e-10 -1.54210555e-10 3.13878835e-10] [-3.13878835e-10 1.54210555e-10 -3.13878835e-10] [ 1.54210555e-10 3.13878835e-10 3.13878835e-10] [ 1.54210555e-10 -3.13878835e-10 -3.13878835e-10] [-3.13878835e-10 3.13878835e-10 -1.54210555e-10] [ 1.54210555e-10 3.13878835e-10 3.13878835e-10] [-3.13878835e-10 -1.54210555e-10 3.13878835e-10] [ 3.13878835e-10 -3.13878835e-10 1.54210555e-10] [ 3.13878835e-10 1.54210555e-10 -3.13878835e-10] [-1.54210555e-10 -3.13878835e-10 -3.13878835e-10] [ 3.13878835e-10 3.13878835e-10 -1.54210555e-10] [-1.54210555e-10 3.13878835e-10 3.13878835e-10] [ 3.13878835e-10 -1.54210555e-10 3.13878835e-10] [-3.13878835e-10 -3.13878835e-10 1.54210555e-10] [-3.13878835e-10 1.54210555e-10 -3.13878835e-10] [ 1.54210555e-10 -3.13878835e-10 -3.13878835e-10]] stress = [-6.40016880e-12 -6.40016880e-12 -6.40016880e-12 -3.35594998e-29 1.90103543e-62 -1.09569143e-60] energy per atom = -4.042986232159688 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0