element(s): ['C', 'Si'] AFLOW prototype label: AB_hR16_160_8a_8a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0954993', '19.618736', '0.96872441', '0.84370239', '0.71888931', '0.55210798', '0.46882949', '0.34389457', '0.26040292', '0.093870175', '9.3737699e-05', '0.87501304', '0.75013702', '0.58335042', '0.50003876', '0.37516302', '0.29167551', '0.12510724'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 9.6872441e-01] [0.0000000e+00 0.0000000e+00 8.4370239e-01] [0.0000000e+00 0.0000000e+00 7.1888931e-01] [0.0000000e+00 0.0000000e+00 5.5210798e-01] [0.0000000e+00 0.0000000e+00 4.6882949e-01] [0.0000000e+00 0.0000000e+00 3.4389457e-01] [0.0000000e+00 0.0000000e+00 2.6040292e-01] [0.0000000e+00 0.0000000e+00 9.3870175e-02] [0.0000000e+00 0.0000000e+00 9.3737699e-05] [0.0000000e+00 0.0000000e+00 8.7501304e-01] [0.0000000e+00 0.0000000e+00 7.5013702e-01] [0.0000000e+00 0.0000000e+00 5.8335042e-01] [0.0000000e+00 0.0000000e+00 5.0003876e-01] [0.0000000e+00 0.0000000e+00 3.7516302e-01] [0.0000000e+00 0.0000000e+00 2.9167551e-01] [0.0000000e+00 0.0000000e+00 1.2510724e-01]] spacegroup = 160 cell = [[3.0955, 0, 0], [-1.54775, 2.6807816374147, 0], [0, 0, 60.7298]] ========================================= Step Time Energy fmax BFGS: 0 12:15:13 -16.286069 1.470186 BFGS: 1 12:15:13 -15.491407 7.991568 BFGS: 2 12:15:13 -16.296484 0.993872 BFGS: 3 12:15:13 -16.062573 3.921816 BFGS: 4 12:15:13 -16.309855 0.523655 BFGS: 5 12:15:13 -16.223400 2.466272 BFGS: 6 12:15:13 -16.313014 0.363140 BFGS: 7 12:15:14 -16.275107 2.028740 BFGS: 8 12:15:14 -16.314496 0.069917 BFGS: 9 12:15:14 -16.314000 0.270405 BFGS: 10 12:15:14 -16.314796 0.059202 BFGS: 11 12:15:14 -16.314441 0.173011 BFGS: 12 12:15:14 -16.315203 0.055635 BFGS: 13 12:15:14 -16.314796 0.289737 BFGS: 14 12:15:14 -16.315719 0.087563 BFGS: 15 12:15:14 -16.315535 0.144462 BFGS: 16 12:15:14 -16.316142 0.042320 BFGS: 17 12:15:14 -16.316261 0.038116 BFGS: 18 12:15:14 -16.316362 0.032159 BFGS: 19 12:15:14 -16.316430 0.028127 BFGS: 20 12:15:14 -16.316550 0.027178 BFGS: 21 12:15:14 -16.316670 0.023725 BFGS: 22 12:15:14 -16.316798 0.020973 BFGS: 23 12:15:14 -16.316888 0.016608 BFGS: 24 12:15:14 -16.316932 0.013168 BFGS: 25 12:15:14 -16.316947 0.013424 BFGS: 26 12:15:14 -16.316959 0.013576 BFGS: 27 12:15:15 -16.316984 0.013816 BFGS: 28 12:15:15 -16.317044 0.021859 BFGS: 29 12:15:15 -16.317195 0.040055 BFGS: 30 12:15:15 -16.317545 0.064722 BFGS: 31 12:15:15 -16.318235 0.087829 BFGS: 32 12:15:15 -16.318969 0.085832 BFGS: 33 12:15:15 -16.319663 0.057993 BFGS: 34 12:15:15 -16.319977 0.012778 BFGS: 35 12:15:15 -16.319998 0.002512 BFGS: 36 12:15:15 -16.320000 0.000275 BFGS: 37 12:15:15 -16.320000 0.000231 BFGS: 38 12:15:15 -16.320000 0.000206 BFGS: 39 12:15:15 -16.320000 0.000219 BFGS: 40 12:15:15 -16.320000 0.000144 BFGS: 41 12:15:15 -16.320000 0.000063 BFGS: 42 12:15:15 -16.320000 0.000026 BFGS: 43 12:15:15 -16.320000 0.000014 BFGS: 44 12:15:15 -16.320000 0.000003 BFGS: 45 12:15:15 -16.320000 0.000001 BFGS: 46 12:15:15 -16.320000 0.000000 BFGS: 47 12:15:16 -16.320000 0.000000 Minimization converged after 47 steps. Maximum force component: 2.3195457406662472e-09 eV/Angstrom Maximum stress component: 4.77431277411098e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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 = [[9.48190337e-19 0.00000000e+00 9.68812500e-01] [6.66666667e-01 3.33333333e-01 3.02145833e-01] [3.33333333e-01 6.66666667e-01 6.35479166e-01] [4.73851600e-18 0.00000000e+00 8.43812500e-01] [6.66666667e-01 3.33333333e-01 1.77145833e-01] [3.33333333e-01 6.66666667e-01 5.10479166e-01] [8.52250716e-18 0.00000000e+00 7.18812500e-01] [6.66666667e-01 3.33333333e-01 5.21458329e-02] [3.33333333e-01 6.66666667e-01 3.85479166e-01] [8.53102790e-17 0.00000000e+00 5.52145833e-01] [6.66666667e-01 3.33333333e-01 8.85479166e-01] [3.33333333e-01 6.66666667e-01 2.18812500e-01] [8.78350551e-17 0.00000000e+00 4.68812500e-01] [6.66666667e-01 3.33333333e-01 8.02145833e-01] [3.33333333e-01 6.66666667e-01 1.35479166e-01] [9.16227401e-17 0.00000000e+00 3.43812500e-01] [6.66666667e-01 3.33333333e-01 6.77145833e-01] [3.33333333e-01 6.66666667e-01 1.04791662e-02] [9.41539785e-17 1.00000000e+00 2.60479166e-01] [6.66666667e-01 3.33333333e-01 5.93812500e-01] [3.33333333e-01 6.66666667e-01 9.27145833e-01] [9.92027958e-17 1.00000000e+00 9.38124995e-02] [6.66666667e-01 3.33333333e-01 4.27145833e-01] [3.33333333e-01 6.66666667e-01 7.60479166e-01] [1.02045841e-16 1.00000000e+00 6.24995411e-05] [6.66666667e-01 3.33333333e-01 3.33395833e-01] [3.33333333e-01 6.66666667e-01 6.66729166e-01] [3.78926274e-18 0.00000000e+00 8.75062500e-01] [6.66666667e-01 3.33333333e-01 2.08395833e-01] [3.33333333e-01 6.66666667e-01 5.41729166e-01] [7.57516207e-18 0.00000000e+00 7.50062500e-01] [6.66666667e-01 3.33333333e-01 8.33958329e-02] [3.33333333e-01 6.66666667e-01 4.16729166e-01] [8.43630937e-17 0.00000000e+00 5.83395833e-01] [6.66666667e-01 3.33333333e-01 9.16729166e-01] [3.33333333e-01 6.66666667e-01 2.50062500e-01] [8.68888754e-17 0.00000000e+00 5.00062500e-01] [6.66666667e-01 3.33333333e-01 8.33395833e-01] [3.33333333e-01 6.66666667e-01 1.66729166e-01] [9.06747662e-17 0.00000000e+00 3.75062500e-01] [6.66666667e-01 3.33333333e-01 7.08395833e-01] [3.33333333e-01 6.66666667e-01 4.17291662e-02] [9.32058791e-17 1.00000000e+00 2.91729166e-01] [6.66666667e-01 3.33333333e-01 6.25062500e-01] [3.33333333e-01 6.66666667e-01 9.58395833e-01] [9.82557734e-17 1.00000000e+00 1.25062500e-01] [6.66666667e-01 3.33333333e-01 4.58395833e-01] [3.33333333e-01 6.66666667e-01 7.91729166e-01]] cellpar = Cell([[3.0826991815937665, -8.192010333535689e-19, -8.763376112442574e-18], [-1.541349590796883, 2.6696958034856997, 8.746193245352144e-18], [4.938905213770658e-17, -1.2236241709245066e-16, 60.408320202503205]]) forces = [[-4.29387596e-28 1.06381682e-27 -5.25188929e-10] [-4.29387596e-28 1.06381682e-27 -5.25188929e-10] [-4.29387596e-28 1.06381682e-27 -5.25188929e-10] [ 1.90507672e-27 -4.70593395e-27 2.31954574e-09] [ 1.90075348e-27 -4.70593395e-27 2.31954574e-09] [ 1.90507672e-27 -4.70593395e-27 2.31954574e-09] [-1.37001407e-27 3.39423873e-27 -1.67568004e-09] [-1.37001407e-27 3.39423873e-27 -1.67568004e-09] [-1.37001407e-27 3.39423873e-27 -1.67568004e-09] [ 3.24015528e-28 -8.02755296e-28 3.96307135e-10] [ 3.24015528e-28 -8.02755296e-28 3.96307135e-10] [ 3.24015528e-28 -8.02755296e-28 3.96307135e-10] [-3.02875711e-28 7.50380955e-28 -3.70450781e-10] [-3.02875711e-28 7.50380955e-28 -3.70450781e-10] [-3.02875711e-28 7.50380955e-28 -3.70450781e-10] [ 1.21781611e-27 -3.01716506e-27 1.48952495e-09] [ 1.21781611e-27 -3.01716506e-27 1.48952495e-09] [ 1.21781611e-27 -3.01716506e-27 1.48952495e-09] [-4.08317975e-28 1.01161639e-27 -4.99418433e-10] [-4.08317975e-28 1.01161639e-27 -4.99418433e-10] [-4.08317975e-28 1.01161639e-27 -4.99418433e-10] [-1.00921258e-27 2.50034542e-27 -1.23437956e-09] [-1.00921258e-27 2.50034542e-27 -1.23437956e-09] [-1.00921258e-27 2.50034542e-27 -1.23437956e-09] [ 1.75422065e-27 -4.34611862e-27 2.14560754e-09] [ 1.75422065e-27 -4.34611862e-27 2.14560754e-09] [ 1.75422065e-27 -4.34611862e-27 2.14560754e-09] [-1.24674646e-27 3.11670814e-27 -1.54606120e-09] [-1.24674646e-27 3.11670814e-27 -1.54606120e-09] [-1.24674646e-27 3.11670814e-27 -1.54606120e-09] [ 2.21845304e-28 -5.63560169e-28 2.81917156e-10] [ 2.21845304e-28 -5.63560169e-28 2.81917156e-10] [ 2.17522067e-28 -5.63560169e-28 2.81917156e-10] [-1.02478805e-27 2.53893398e-27 -1.25343010e-09] [-1.02478805e-27 2.53893398e-27 -1.25343010e-09] [-1.02478805e-27 2.53893398e-27 -1.25343010e-09] [-6.93627318e-28 1.71847629e-27 -8.48383586e-10] [-6.93627318e-28 1.71847629e-27 -8.48383586e-10] [-6.93627318e-28 1.71847629e-27 -8.48383586e-10] [ 1.44162440e-27 -3.57165482e-27 1.76326746e-09] [ 1.44162440e-27 -3.57165482e-27 1.76326746e-09] [ 1.44162440e-27 -3.57165482e-27 1.76326746e-09] [ 1.93197254e-28 -4.78650266e-28 2.36301793e-10] [ 1.93197254e-28 -4.78650266e-28 2.36301793e-10] [ 1.93197254e-28 -4.78650266e-28 2.36301793e-10] [-5.55533253e-28 1.37634534e-27 -6.79479140e-10] [-5.55533253e-28 1.37634534e-27 -6.79479140e-10] [-5.55533253e-28 1.37634534e-27 -6.79479140e-10]] stress = [ 4.77431277e-11 4.77431277e-11 -3.70943060e-11 4.58862744e-27 -7.81968235e-27 -2.19079861e-27] energy per atom = -0.340000000006569 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0