element(s): ['Si'] AFLOW prototype label: A_hP68_194_ef2h2kl Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4152', '1.6357247', '0.31830311', '0.81966704', '0.46519346', '0.20236843', '0.54218647', '0.36473096', '0.87644393', '0.86132444', '0.33059886', '0.28059813', '0.064561489'] model name: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.31830311] [0.33333333 0.66666667 0.31966704] [0.53480654 0.06961308 0.25 ] [0.79763157 0.59526314 0.25 ] [0.54218647 0.08437294 0.63526904] [0.87644393 0.75288786 0.13867556] [0.28059813 0.94999927 0.06456149]] spacegroup = 194 cell = [[10.4152, 0, 0], [-5.2076, 9.0198277854957, 0], [0, 0, 17.0364]] ========================================= Step Time Energy fmax BFGS: 0 15:38:22 -311.263694 0.7128 BFGS: 1 15:38:23 -311.409866 0.2241 BFGS: 2 15:38:23 -311.436178 0.1490 BFGS: 3 15:38:23 -311.447747 0.1449 BFGS: 4 15:38:23 -311.457228 0.1390 BFGS: 5 15:38:23 -311.460294 0.1358 BFGS: 6 15:38:23 -311.463314 0.1317 BFGS: 7 15:38:23 -311.467215 0.1249 BFGS: 8 15:38:23 -311.472338 0.1139 BFGS: 9 15:38:23 -311.476675 0.1029 BFGS: 10 15:38:23 -311.480078 0.0942 BFGS: 11 15:38:23 -311.484041 0.0844 BFGS: 12 15:38:23 -311.490585 0.1106 BFGS: 13 15:38:23 -311.498948 0.1279 BFGS: 14 15:38:23 -311.505842 0.0948 BFGS: 15 15:38:23 -311.508417 0.0483 BFGS: 16 15:38:23 -311.509322 0.0347 BFGS: 17 15:38:23 -311.509922 0.0272 BFGS: 18 15:38:23 -311.510415 0.0171 BFGS: 19 15:38:23 -311.510584 0.0074 BFGS: 20 15:38:23 -311.510609 0.0076 BFGS: 21 15:38:23 -311.510613 0.0078 BFGS: 22 15:38:23 -311.510615 0.0077 BFGS: 23 15:38:23 -311.510620 0.0075 BFGS: 24 15:38:23 -311.510630 0.0071 BFGS: 25 15:38:23 -311.510650 0.0075 BFGS: 26 15:38:23 -311.510684 0.0097 BFGS: 27 15:38:23 -311.510725 0.0090 BFGS: 28 15:38:23 -311.510755 0.0054 BFGS: 29 15:38:23 -311.510772 0.0041 BFGS: 30 15:38:24 -311.510782 0.0048 BFGS: 31 15:38:24 -311.510789 0.0033 BFGS: 32 15:38:24 -311.510791 0.0011 BFGS: 33 15:38:24 -311.510792 0.0001 BFGS: 34 15:38:24 -311.510792 0.0000 BFGS: 35 15:38:24 -311.510792 0.0000 BFGS: 36 15:38:24 -311.510792 0.0000 BFGS: 37 15:38:24 -311.510792 0.0000 BFGS: 38 15:38:24 -311.510792 0.0000 BFGS: 39 15:38:24 -311.510792 0.0000 Minimization converged after 39 steps. Maximum force component: 3.323632990537849e-09 eV/Angstrom Maximum stress component: 3.201672784727394e-11 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'] basis = [[0.00000000e+00 5.82968039e-35 3.17965479e-01] [1.02084945e-35 0.00000000e+00 8.17965479e-01] [0.00000000e+00 0.00000000e+00 6.82034521e-01] [0.00000000e+00 5.60995969e-35 1.82034521e-01] [3.33333333e-01 6.66666667e-01 3.19294088e-01] [6.66666667e-01 3.33333333e-01 8.19294088e-01] [6.66666667e-01 3.33333333e-01 6.80705912e-01] [3.33333333e-01 6.66666667e-01 1.80705912e-01] [5.33575869e-01 6.71517370e-02 2.50000000e-01] [9.32848263e-01 4.66424131e-01 2.50000000e-01] [5.33575869e-01 4.66424131e-01 2.50000000e-01] [4.66424131e-01 9.32848263e-01 7.50000000e-01] [6.71517370e-02 5.33575869e-01 7.50000000e-01] [4.66424131e-01 5.33575869e-01 7.50000000e-01] [7.98127027e-01 5.96254055e-01 2.50000000e-01] [4.03745945e-01 2.01872973e-01 2.50000000e-01] [7.98127027e-01 2.01872973e-01 2.50000000e-01] [2.01872973e-01 4.03745945e-01 7.50000000e-01] [5.96254055e-01 7.98127027e-01 7.50000000e-01] [2.01872973e-01 7.98127027e-01 7.50000000e-01] [5.42453492e-01 8.49069833e-02 6.35535939e-01] [9.15093017e-01 4.57546508e-01 6.35535939e-01] [5.42453492e-01 4.57546508e-01 6.35535939e-01] [4.57546508e-01 9.15093017e-01 1.35535939e-01] [8.49069833e-02 5.42453492e-01 1.35535939e-01] [4.57546508e-01 5.42453492e-01 1.35535939e-01] [8.49069833e-02 5.42453492e-01 3.64464061e-01] [4.57546508e-01 9.15093017e-01 3.64464061e-01] [4.57546508e-01 5.42453492e-01 3.64464061e-01] [9.15093017e-01 4.57546508e-01 8.64464061e-01] [5.42453492e-01 8.49069833e-02 8.64464061e-01] [5.42453492e-01 4.57546508e-01 8.64464061e-01] [8.76901266e-01 7.53802533e-01 1.39335100e-01] [2.46197467e-01 1.23098734e-01 1.39335100e-01] [8.76901266e-01 1.23098734e-01 1.39335100e-01] [1.23098734e-01 2.46197467e-01 6.39335100e-01] [7.53802533e-01 8.76901266e-01 6.39335100e-01] [1.23098734e-01 8.76901266e-01 6.39335100e-01] [7.53802533e-01 8.76901266e-01 8.60664900e-01] [1.23098734e-01 2.46197467e-01 8.60664900e-01] [1.23098734e-01 8.76901266e-01 8.60664900e-01] [2.46197467e-01 1.23098734e-01 3.60664900e-01] [8.76901266e-01 7.53802533e-01 3.60664900e-01] [8.76901266e-01 1.23098734e-01 3.60664900e-01] [2.79131189e-01 9.50021894e-01 6.49807459e-02] [4.99781057e-02 3.29109295e-01 6.49807459e-02] [6.70890705e-01 7.20868811e-01 6.49807459e-02] [7.20868811e-01 4.99781057e-02 5.64980746e-01] [9.50021894e-01 6.70890705e-01 5.64980746e-01] [3.29109295e-01 2.79131189e-01 5.64980746e-01] [9.50021894e-01 2.79131189e-01 9.35019254e-01] [3.29109295e-01 4.99781057e-02 9.35019254e-01] [7.20868811e-01 6.70890705e-01 9.35019254e-01] [4.99781057e-02 7.20868811e-01 4.35019254e-01] [6.70890705e-01 9.50021894e-01 4.35019254e-01] [2.79131189e-01 3.29109295e-01 4.35019254e-01] [7.20868811e-01 4.99781057e-02 9.35019254e-01] [9.50021894e-01 6.70890705e-01 9.35019254e-01] [3.29109295e-01 2.79131189e-01 9.35019254e-01] [2.79131189e-01 9.50021894e-01 4.35019254e-01] [4.99781057e-02 3.29109295e-01 4.35019254e-01] [6.70890705e-01 7.20868811e-01 4.35019254e-01] [4.99781057e-02 7.20868811e-01 6.49807459e-02] [6.70890705e-01 9.50021894e-01 6.49807459e-02] [2.79131189e-01 3.29109295e-01 6.49807459e-02] [9.50021894e-01 2.79131189e-01 5.64980746e-01] [3.29109295e-01 4.99781057e-02 5.64980746e-01] [7.20868811e-01 6.70890705e-01 5.64980746e-01]] cellpar = Cell([[10.370393829101575, -3.4050606916477023e-18, -3.7990175512695536e-38], [-5.1851969145507875, 8.981024503251351, -5.001272761767945e-38], [-9.684868622401531e-37, 6.616927270738099e-36, 16.98605243876981]]) forces = [[ 4.94304545e-47 -3.37720350e-46 -8.66948562e-10] [-1.02259978e-30 1.77119478e-30 -8.66948562e-10] [ 1.70433297e-31 -2.95199130e-31 8.66948562e-10] [ 3.40866594e-31 -5.90398260e-31 8.66948562e-10] [-1.36346638e-30 5.90398260e-31 -3.09090918e-09] [ 6.81733189e-31 -1.20428943e-45 -3.09090918e-09] [-3.40866594e-31 1.20417751e-45 3.09090918e-09] [-6.81733189e-31 5.90398260e-31 3.09090918e-09] [ 9.73944542e-25 3.32363299e-09 -2.55379163e-47] [-2.87835060e-09 -1.66181650e-09 2.33133064e-47] [ 2.87835060e-09 -1.66181650e-09 2.22460983e-48] [-9.73944542e-25 -3.32363299e-09 2.55379163e-47] [ 2.87835060e-09 1.66181650e-09 -2.33133064e-47] [-2.87835060e-09 1.66181650e-09 -2.22460983e-48] [-2.30465880e-25 -1.96756928e-09 -8.37477044e-31] [ 1.70396498e-09 9.83784638e-10 9.77056551e-31] [-1.70396498e-09 9.83784638e-10 -4.18738522e-31] [ 4.37261033e-25 1.96756928e-09 -1.51182816e-47] [-1.70396498e-09 -9.83784638e-10 1.38013269e-47] [ 1.70396498e-09 -9.83784638e-10 1.31695466e-48] [ 1.78802037e-25 1.73308037e-09 3.28245255e-11] [-1.50089163e-09 -8.66540184e-10 3.28245255e-11] [ 1.50089163e-09 -8.66540184e-10 3.28245255e-11] [ 2.23300559e-25 -1.73308037e-09 3.28245255e-11] [ 1.50089163e-09 8.66540184e-10 3.28245255e-11] [-1.50089163e-09 8.66540184e-10 3.28245255e-11] [ 1.50089163e-09 8.66540184e-10 -3.28245255e-11] [ 2.96061514e-25 -1.73308037e-09 -3.28245255e-11] [-1.50089163e-09 8.66540184e-10 -3.28245255e-11] [-1.50089163e-09 -8.66540184e-10 -3.28245255e-11] [ 1.17528792e-25 1.73308037e-09 -3.28245255e-11] [ 1.50089163e-09 -8.66540184e-10 -3.28245255e-11] [ 1.23401999e-26 2.43351408e-10 -1.03209103e-10] [-2.10748501e-10 -1.21675704e-10 -1.03209103e-10] [ 2.10748501e-10 -1.21675704e-10 -1.03209103e-10] [ 2.11683498e-26 -2.43351408e-10 -1.03209103e-10] [ 2.10748501e-10 1.21675704e-10 -1.03209103e-10] [-2.10748501e-10 1.21675704e-10 -1.03209103e-10] [ 2.10748501e-10 1.21675704e-10 1.03209103e-10] [ 4.41407498e-27 -2.43351408e-10 1.03209103e-10] [-2.10748501e-10 1.21675704e-10 1.03209103e-10] [-2.10748501e-10 -1.21675704e-10 1.03209103e-10] [-4.41407498e-27 2.43351408e-10 1.03209103e-10] [ 2.10748501e-10 -1.21675704e-10 1.03209103e-10] [-1.49036912e-09 -1.16765562e-09 -1.66945864e-09] [ 1.75640399e-09 -7.06869709e-10 -1.66945864e-09] [-2.66034872e-10 1.87452533e-09 -1.66945864e-09] [ 1.49036912e-09 1.16765562e-09 -1.66945864e-09] [-1.75640399e-09 7.06869709e-10 -1.66945864e-09] [ 2.66034872e-10 -1.87452533e-09 -1.66945864e-09] [-2.66034872e-10 -1.87452533e-09 1.66945864e-09] [-1.49036912e-09 1.16765562e-09 1.66945864e-09] [ 1.75640399e-09 7.06869709e-10 1.66945864e-09] [ 2.66034872e-10 1.87452533e-09 1.66945864e-09] [ 1.49036912e-09 -1.16765562e-09 1.66945864e-09] [-1.75640399e-09 -7.06869709e-10 1.66945864e-09] [ 1.49036912e-09 1.16765562e-09 1.66945864e-09] [-1.75640399e-09 7.06869709e-10 1.66945864e-09] [ 2.66034872e-10 -1.87452533e-09 1.66945864e-09] [-1.49036912e-09 -1.16765562e-09 1.66945864e-09] [ 1.75640399e-09 -7.06869709e-10 1.66945864e-09] [-2.66034872e-10 1.87452533e-09 1.66945864e-09] [ 2.66034872e-10 1.87452533e-09 -1.66945864e-09] [ 1.49036912e-09 -1.16765562e-09 -1.66945864e-09] [-1.75640399e-09 -7.06869709e-10 -1.66945864e-09] [-2.66034872e-10 -1.87452533e-09 -1.66945864e-09] [-1.49036912e-09 1.16765562e-09 -1.66945864e-09] [ 1.75640399e-09 7.06869709e-10 -1.66945864e-09]] stress = [-1.34206126e-11 -1.34206126e-11 3.20167278e-11 1.50823457e-33 3.16323203e-47 -5.75954738e-27] energy per atom = -4.581041052569763 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0