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 17:12:12 -537.051884 1.0026 BFGS: 1 17:12:13 -537.561717 1.0242 BFGS: 2 17:12:13 -539.326380 1.1241 BFGS: 3 17:12:13 -540.993154 1.1557 BFGS: 4 17:12:13 -542.242618 1.0384 BFGS: 5 17:12:14 -543.599751 0.8726 BFGS: 6 17:12:14 -544.783931 0.9865 BFGS: 7 17:12:14 -545.952503 1.0150 BFGS: 8 17:12:14 -547.480825 0.8888 BFGS: 9 17:12:15 -549.305437 0.4991 BFGS: 10 17:12:15 -549.667931 0.2193 BFGS: 11 17:12:15 -549.747410 0.1114 BFGS: 12 17:12:15 -549.760315 0.1081 BFGS: 13 17:12:15 -549.789975 0.0945 BFGS: 14 17:12:15 -549.790386 0.0940 BFGS: 15 17:12:16 -549.801028 0.0797 BFGS: 16 17:12:16 -549.810046 0.0667 BFGS: 17 17:12:16 -549.818806 0.0544 BFGS: 18 17:12:16 -549.827140 0.0425 BFGS: 19 17:12:16 -549.834579 0.0332 BFGS: 20 17:12:17 -549.840580 0.0253 BFGS: 21 17:12:17 -549.844611 0.0149 BFGS: 22 17:12:17 -549.846104 0.0021 BFGS: 23 17:12:17 -549.846122 0.0010 BFGS: 24 17:12:17 -549.846128 0.0000 BFGS: 25 17:12:18 -549.846128 0.0000 BFGS: 26 17:12:18 -549.846128 0.0000 Minimization converged after 26 steps. Maximum force component: 3.1387369381400606e-10 eV/Angstrom Maximum stress component: 6.400581452601916e-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 = [[6.16822593e-33 0.00000000e+00 7.35148325e-33] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 9.24811874e-33] [5.00000000e-01 2.56081711e-32 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([[14.785820755667846, -1.012094168221393e-32, -1.8294164893420954e-32], [-1.0813635654637912e-32, 14.785820755667846, 5.582684752423369e-18], [-2.5113965181060632e-33, 5.582684752423363e-18, 14.785820755667846]]) forces = [[-7.63168993e-31 3.34123738e-31 -1.51874426e-31] [ 2.71475537e-31 -3.94873509e-31 2.58186525e-31] [-1.44280705e-31 3.03748853e-32 1.51874426e-31] [ 3.49311181e-31 -7.06216083e-31 -2.27811640e-31] [ 2.27811640e-31 -4.55623279e-32 -3.03748853e-32] [-1.82249312e-31 -1.51874426e-32 -2.12624197e-31] [-2.73373967e-31 -3.03748853e-32 6.07497706e-32] [-1.06312098e-31 -2.42999082e-31 -3.03748853e-32] [-2.33859405e-10 -2.33859405e-10 -2.33859405e-10] [ 2.33859405e-10 2.33859405e-10 -2.33859405e-10] [ 2.33859405e-10 -2.33859405e-10 2.33859405e-10] [-2.33859405e-10 2.33859405e-10 2.33859405e-10] [-2.33859405e-10 -2.33859405e-10 2.33859405e-10] [ 2.33859405e-10 2.33859405e-10 2.33859405e-10] [-2.33859405e-10 2.33859405e-10 -2.33859405e-10] [ 2.33859405e-10 -2.33859405e-10 -2.33859405e-10] [-2.33859405e-10 -2.33859405e-10 2.33859405e-10] [-2.33859405e-10 2.33859405e-10 -2.33859405e-10] [ 2.33859405e-10 -2.33859405e-10 -2.33859405e-10] [ 2.33859405e-10 2.33859405e-10 -2.33859405e-10] [ 2.33859405e-10 -2.33859405e-10 2.33859405e-10] [-2.33859405e-10 2.33859405e-10 2.33859405e-10] [-2.33859405e-10 -2.33859405e-10 -2.33859405e-10] [ 2.33859405e-10 2.33859405e-10 -2.33859405e-10] [ 2.33859405e-10 -2.33859405e-10 2.33859405e-10] [-2.33859405e-10 -2.33859405e-10 2.33859405e-10] [ 2.33859405e-10 2.33859405e-10 2.33859405e-10] [-2.33859405e-10 2.33859405e-10 -2.33859405e-10] [-2.33859405e-10 -2.33859405e-10 2.33859405e-10] [-2.33859405e-10 2.33859405e-10 -2.33859405e-10] [ 2.33859405e-10 2.33859405e-10 -2.33859405e-10] [ 2.33859405e-10 -2.33859405e-10 2.33859405e-10] [-2.33859405e-10 -2.33859405e-10 -2.33859405e-10] [-2.33859405e-10 2.33859405e-10 2.33859405e-10] [ 2.33859405e-10 2.33859405e-10 2.33859405e-10] [ 2.33859405e-10 -2.33859405e-10 -2.33859405e-10] [ 2.33859405e-10 -2.33859405e-10 -2.33859405e-10] [-2.33859405e-10 2.33859405e-10 2.33859405e-10] [-2.33859405e-10 -2.33859405e-10 -2.33859405e-10] [ 2.33859405e-10 2.33859405e-10 2.33859405e-10] [ 3.13873694e-10 3.13873694e-10 -1.54202501e-10] [-3.13873694e-10 -3.13873694e-10 -1.54202501e-10] [-3.13873694e-10 3.13873694e-10 1.54202501e-10] [ 3.13873694e-10 -3.13873694e-10 1.54202501e-10] [-1.54202501e-10 3.13873694e-10 3.13873694e-10] [-1.54202501e-10 -3.13873694e-10 -3.13873694e-10] [ 1.54202501e-10 -3.13873694e-10 3.13873694e-10] [ 1.54202501e-10 3.13873694e-10 -3.13873694e-10] [ 3.13873694e-10 -1.54202501e-10 3.13873694e-10] [-3.13873694e-10 -1.54202501e-10 -3.13873694e-10] [ 3.13873694e-10 1.54202501e-10 -3.13873694e-10] [-3.13873694e-10 1.54202501e-10 3.13873694e-10] [ 3.13873694e-10 3.13873694e-10 1.54202501e-10] [-3.13873694e-10 -3.13873694e-10 1.54202501e-10] [ 3.13873694e-10 -3.13873694e-10 -1.54202501e-10] [-3.13873694e-10 3.13873694e-10 -1.54202501e-10] [ 3.13873694e-10 -1.54202501e-10 -3.13873694e-10] [-3.13873694e-10 -1.54202501e-10 3.13873694e-10] [-3.13873694e-10 1.54202501e-10 -3.13873694e-10] [ 3.13873694e-10 1.54202501e-10 3.13873694e-10] [-1.54202501e-10 3.13873694e-10 -3.13873694e-10] [-1.54202501e-10 -3.13873694e-10 3.13873694e-10] [ 1.54202501e-10 3.13873694e-10 3.13873694e-10] [ 1.54202501e-10 -3.13873694e-10 -3.13873694e-10] [ 3.13873694e-10 3.13873694e-10 1.54202501e-10] [ 3.13873694e-10 -3.13873694e-10 -1.54202501e-10] [-3.13873694e-10 3.13873694e-10 -1.54202501e-10] [ 1.54202501e-10 3.13873694e-10 3.13873694e-10] [-1.54202501e-10 3.13873694e-10 -3.13873694e-10] [-1.54202501e-10 -3.13873694e-10 3.13873694e-10] [ 3.13873694e-10 1.54202501e-10 3.13873694e-10] [-3.13873694e-10 -1.54202501e-10 3.13873694e-10] [ 3.13873694e-10 -1.54202501e-10 -3.13873694e-10] [-3.13873694e-10 -3.13873694e-10 -1.54202501e-10] [-3.13873694e-10 3.13873694e-10 1.54202501e-10] [ 3.13873694e-10 -3.13873694e-10 1.54202501e-10] [-3.13873694e-10 1.54202501e-10 3.13873694e-10] [ 3.13873694e-10 1.54202501e-10 -3.13873694e-10] [-3.13873694e-10 -1.54202501e-10 -3.13873694e-10] [ 1.54202501e-10 -3.13873694e-10 3.13873694e-10] [ 1.54202501e-10 3.13873694e-10 -3.13873694e-10] [-1.54202501e-10 -3.13873694e-10 -3.13873694e-10] [ 3.13873694e-10 3.13873694e-10 -1.54202501e-10] [-3.13873694e-10 -3.13873694e-10 -1.54202501e-10] [-3.13873694e-10 3.13873694e-10 1.54202501e-10] [-1.54202501e-10 3.13873694e-10 3.13873694e-10] [ 1.54202501e-10 -3.13873694e-10 3.13873694e-10] [ 1.54202501e-10 3.13873694e-10 -3.13873694e-10] [ 3.13873694e-10 -1.54202501e-10 3.13873694e-10] [-3.13873694e-10 -1.54202501e-10 -3.13873694e-10] [-3.13873694e-10 1.54202501e-10 3.13873694e-10] [ 3.13873694e-10 3.13873694e-10 1.54202501e-10] [-3.13873694e-10 -3.13873694e-10 1.54202501e-10] [ 3.13873694e-10 -3.13873694e-10 -1.54202501e-10] [ 3.13873694e-10 -1.54202501e-10 -3.13873694e-10] [-3.13873694e-10 1.54202501e-10 -3.13873694e-10] [ 3.13873694e-10 1.54202501e-10 3.13873694e-10] [-1.54202501e-10 3.13873694e-10 -3.13873694e-10] [-1.54202501e-10 -3.13873694e-10 3.13873694e-10] [ 1.54202501e-10 -3.13873694e-10 -3.13873694e-10] [ 3.13873694e-10 3.13873694e-10 1.54202501e-10] [ 3.13873694e-10 -3.13873694e-10 -1.54202501e-10] [-1.54202501e-10 3.13873694e-10 -3.13873694e-10] [-1.54202501e-10 -3.13873694e-10 3.13873694e-10] [ 3.13873694e-10 1.54202501e-10 3.13873694e-10] [ 3.13873694e-10 -1.54202501e-10 -3.13873694e-10] [-3.13873694e-10 -3.13873694e-10 -1.54202501e-10] [-3.13873694e-10 3.13873694e-10 1.54202501e-10] [-3.13873694e-10 1.54202501e-10 3.13873694e-10] [-3.13873694e-10 -1.54202501e-10 -3.13873694e-10] [ 1.54202501e-10 -3.13873694e-10 3.13873694e-10] [ 1.54202501e-10 3.13873694e-10 -3.13873694e-10] [ 3.13873694e-10 3.13873694e-10 -1.54202501e-10] [ 3.13873694e-10 -3.13873694e-10 1.54202501e-10] [-1.54202501e-10 3.13873694e-10 3.13873694e-10] [-1.54202501e-10 -3.13873694e-10 -3.13873694e-10] [ 3.13873694e-10 -1.54202501e-10 3.13873694e-10] [ 3.13873694e-10 1.54202501e-10 -3.13873694e-10] [-3.13873694e-10 -3.13873694e-10 1.54202501e-10] [-3.13873694e-10 3.13873694e-10 -1.54202501e-10] [-3.13873694e-10 -1.54202501e-10 3.13873694e-10] [-3.13873694e-10 1.54202501e-10 -3.13873694e-10] [ 1.54202501e-10 3.13873694e-10 3.13873694e-10] [ 1.54202501e-10 -3.13873694e-10 -3.13873694e-10] [-3.13873694e-10 3.13873694e-10 -1.54202501e-10] [ 1.54202501e-10 3.13873694e-10 3.13873694e-10] [-3.13873694e-10 -1.54202501e-10 3.13873694e-10] [ 3.13873694e-10 -3.13873694e-10 1.54202501e-10] [ 3.13873694e-10 1.54202501e-10 -3.13873694e-10] [-1.54202501e-10 -3.13873694e-10 -3.13873694e-10] [ 3.13873694e-10 3.13873694e-10 -1.54202501e-10] [-1.54202501e-10 3.13873694e-10 3.13873694e-10] [ 3.13873694e-10 -1.54202501e-10 3.13873694e-10] [-3.13873694e-10 -3.13873694e-10 1.54202501e-10] [-3.13873694e-10 1.54202501e-10 -3.13873694e-10] [ 1.54202501e-10 -3.13873694e-10 -3.13873694e-10]] stress = [-6.40058145e-12 -6.40058145e-12 -6.40058145e-12 -2.38819896e-27 -6.99347118e-62 2.21955301e-60] energy per atom = -4.042986232159686 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0