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: Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 ==== 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 15:38:36 -297.304306 0.8072 BFGS: 1 15:38:37 -297.397134 0.7885 BFGS: 2 15:38:37 -297.610851 0.7131 BFGS: 3 15:38:37 -297.669547 0.6697 BFGS: 4 15:38:37 -297.720510 0.6247 BFGS: 5 15:38:37 -297.784136 0.5948 BFGS: 6 15:38:37 -297.854430 0.5659 BFGS: 7 15:38:37 -297.929077 0.5394 BFGS: 8 15:38:37 -298.006010 0.5131 BFGS: 9 15:38:37 -298.084054 0.4939 BFGS: 10 15:38:37 -298.160674 0.4702 BFGS: 11 15:38:37 -298.236924 0.4488 BFGS: 12 15:38:37 -298.311847 0.4261 BFGS: 13 15:38:37 -298.385198 0.4042 BFGS: 14 15:38:37 -298.456137 0.3822 BFGS: 15 15:38:38 -298.524387 0.3598 BFGS: 16 15:38:38 -298.589567 0.3373 BFGS: 17 15:38:38 -298.651749 0.3152 BFGS: 18 15:38:38 -298.710479 0.2949 BFGS: 19 15:38:38 -298.765963 0.2770 BFGS: 20 15:38:39 -298.817644 0.2577 BFGS: 21 15:38:39 -298.865339 0.2363 BFGS: 22 15:38:39 -298.909618 0.2149 BFGS: 23 15:38:39 -298.950085 0.1951 BFGS: 24 15:38:40 -298.986187 0.1699 BFGS: 25 15:38:40 -299.018199 0.1460 BFGS: 26 15:38:40 -299.046393 0.1334 BFGS: 27 15:38:40 -299.070122 0.1228 BFGS: 28 15:38:40 -299.089584 0.1075 BFGS: 29 15:38:41 -299.104764 0.0908 BFGS: 30 15:38:41 -299.115383 0.0801 BFGS: 31 15:38:41 -299.121513 0.0654 BFGS: 32 15:38:42 -299.123505 0.0523 BFGS: 33 15:38:42 -299.126238 0.0271 BFGS: 34 15:38:42 -299.127433 0.0161 BFGS: 35 15:38:43 -299.127737 0.0137 BFGS: 36 15:38:43 -299.127797 0.0115 BFGS: 37 15:38:43 -299.127845 0.0096 BFGS: 38 15:38:44 -299.127882 0.0086 BFGS: 39 15:38:44 -299.127898 0.0074 BFGS: 40 15:38:44 -299.127903 0.0070 BFGS: 41 15:38:45 -299.127907 0.0069 BFGS: 42 15:38:45 -299.127912 0.0070 BFGS: 43 15:38:45 -299.127916 0.0074 BFGS: 44 15:38:46 -299.127925 0.0078 BFGS: 45 15:38:46 -299.127942 0.0083 BFGS: 46 15:38:46 -299.127977 0.0083 BFGS: 47 15:38:46 -299.128032 0.0067 BFGS: 48 15:38:46 -299.128087 0.0050 BFGS: 49 15:38:47 -299.128124 0.0033 BFGS: 50 15:38:47 -299.128134 0.0021 BFGS: 51 15:38:47 -299.128136 0.0015 BFGS: 52 15:38:47 -299.128137 0.0007 BFGS: 53 15:38:47 -299.128137 0.0003 BFGS: 54 15:38:48 -299.128137 0.0002 BFGS: 55 15:38:48 -299.128137 0.0001 BFGS: 56 15:38:48 -299.128137 0.0000 BFGS: 57 15:38:48 -299.128137 0.0000 BFGS: 58 15:38:48 -299.128137 0.0000 BFGS: 59 15:38:48 -299.128137 0.0000 BFGS: 60 15:38:48 -299.128137 0.0000 BFGS: 61 15:38:48 -299.128137 0.0000 BFGS: 62 15:38:49 -299.128137 0.0000 BFGS: 63 15:38:49 -299.128137 0.0000 BFGS: 64 15:38:49 -299.128137 0.0000 BFGS: 65 15:38:49 -299.128137 0.0000 BFGS: 66 15:38:49 -299.128137 0.0000 BFGS: 67 15:38:49 -299.128137 0.0000 Minimization converged after 67 steps. Maximum force component: 7.037965330039195e-09 eV/Angstrom Maximum stress component: 8.428562521040772e-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 0.00000000e+00 3.18429409e-01] [1.28922754e-35 0.00000000e+00 8.18429409e-01] [4.08056298e-35 2.27502541e-35 6.81570591e-01] [3.03353524e-35 8.23113253e-35 1.81570591e-01] [3.33333333e-01 6.66666667e-01 3.19713719e-01] [6.66666667e-01 3.33333333e-01 8.19713719e-01] [6.66666667e-01 3.33333333e-01 6.80286281e-01] [3.33333333e-01 6.66666667e-01 1.80286281e-01] [5.33577473e-01 6.71549453e-02 2.50000000e-01] [9.32845055e-01 4.66422527e-01 2.50000000e-01] [5.33577473e-01 4.66422527e-01 2.50000000e-01] [4.66422527e-01 9.32845055e-01 7.50000000e-01] [6.71549453e-02 5.33577473e-01 7.50000000e-01] [4.66422527e-01 5.33577473e-01 7.50000000e-01] [7.96781096e-01 5.93562193e-01 2.50000000e-01] [4.06437807e-01 2.03218904e-01 2.50000000e-01] [7.96781096e-01 2.03218904e-01 2.50000000e-01] [2.03218904e-01 4.06437807e-01 7.50000000e-01] [5.93562193e-01 7.96781096e-01 7.50000000e-01] [2.03218904e-01 7.96781096e-01 7.50000000e-01] [5.42350346e-01 8.47006928e-02 6.34843717e-01] [9.15299307e-01 4.57649654e-01 6.34843717e-01] [5.42350346e-01 4.57649654e-01 6.34843717e-01] [4.57649654e-01 9.15299307e-01 1.34843717e-01] [8.47006928e-02 5.42350346e-01 1.34843717e-01] [4.57649654e-01 5.42350346e-01 1.34843717e-01] [8.47006928e-02 5.42350346e-01 3.65156283e-01] [4.57649654e-01 9.15299307e-01 3.65156283e-01] [4.57649654e-01 5.42350346e-01 3.65156283e-01] [9.15299307e-01 4.57649654e-01 8.65156283e-01] [5.42350346e-01 8.47006928e-02 8.65156283e-01] [5.42350346e-01 4.57649654e-01 8.65156283e-01] [8.75966585e-01 7.51933170e-01 1.39138265e-01] [2.48066830e-01 1.24033415e-01 1.39138265e-01] [8.75966585e-01 1.24033415e-01 1.39138265e-01] [1.24033415e-01 2.48066830e-01 6.39138265e-01] [7.51933170e-01 8.75966585e-01 6.39138265e-01] [1.24033415e-01 8.75966585e-01 6.39138265e-01] [7.51933170e-01 8.75966585e-01 8.60861735e-01] [1.24033415e-01 2.48066830e-01 8.60861735e-01] [1.24033415e-01 8.75966585e-01 8.60861735e-01] [2.48066830e-01 1.24033415e-01 3.60861735e-01] [8.75966585e-01 7.51933170e-01 3.60861735e-01] [8.75966585e-01 1.24033415e-01 3.60861735e-01] [2.80313638e-01 9.50338378e-01 6.47511871e-02] [4.96616223e-02 3.29975260e-01 6.47511871e-02] [6.70024740e-01 7.19686362e-01 6.47511871e-02] [7.19686362e-01 4.96616223e-02 5.64751187e-01] [9.50338378e-01 6.70024740e-01 5.64751187e-01] [3.29975260e-01 2.80313638e-01 5.64751187e-01] [9.50338378e-01 2.80313638e-01 9.35248813e-01] [3.29975260e-01 4.96616223e-02 9.35248813e-01] [7.19686362e-01 6.70024740e-01 9.35248813e-01] [4.96616223e-02 7.19686362e-01 4.35248813e-01] [6.70024740e-01 9.50338378e-01 4.35248813e-01] [2.80313638e-01 3.29975260e-01 4.35248813e-01] [7.19686362e-01 4.96616223e-02 9.35248813e-01] [9.50338378e-01 6.70024740e-01 9.35248813e-01] [3.29975260e-01 2.80313638e-01 9.35248813e-01] [2.80313638e-01 9.50338378e-01 4.35248813e-01] [4.96616223e-02 3.29975260e-01 4.35248813e-01] [6.70024740e-01 7.19686362e-01 4.35248813e-01] [4.96616223e-02 7.19686362e-01 6.47511871e-02] [6.70024740e-01 9.50338378e-01 6.47511871e-02] [2.80313638e-01 3.29975260e-01 6.47511871e-02] [9.50338378e-01 2.80313638e-01 5.64751187e-01] [3.29975260e-01 4.96616223e-02 5.64751187e-01] [7.19686362e-01 6.70024740e-01 5.64751187e-01]] cellpar = Cell([[10.19144055076494, -1.118737735953971e-18, -1.4301305451431812e-38], [-5.09572027538247, 8.82604641812131, 2.321916375582521e-37], [2.9095255785756172e-36, 1.1716456156040424e-35, 16.685720297257927]]) forces = [[-3.34984542e-30 1.16042049e-30 1.07671123e-09] [ 3.26609929e-30 -1.01536793e-30 1.07671123e-09] [ 2.67987634e-30 -2.32084099e-30 -1.07671123e-09] [-3.34984542e-30 2.32084099e-30 -1.07671123e-09] [-1.67492271e-31 2.90105124e-31 5.88439065e-09] [-9.63080559e-31 5.07683966e-31 5.88439065e-09] [-7.53715220e-31 1.45052562e-31 -5.88439065e-09] [-3.34984542e-31 -4.13189184e-45 -5.88439065e-09] [-1.41579657e-24 -7.03796533e-09 -1.79449617e-46] [ 6.09505677e-09 3.51898267e-09 8.11718205e-47] [-6.09505677e-09 3.51898267e-09 9.82777965e-47] [ 5.88615962e-25 7.03796533e-09 1.79449617e-46] [-6.09505677e-09 -3.51898267e-09 -8.11718205e-47] [ 6.09505677e-09 -3.51898267e-09 -9.82777965e-47] [ 3.27184210e-25 2.64712206e-09 -6.85557938e-32] [-2.29247495e-09 -1.32356103e-09 -4.11334763e-31] [ 2.29247495e-09 -1.32356103e-09 -2.05667382e-31] [-6.37416459e-26 -2.64712206e-09 2.74223175e-31] [ 2.29247495e-09 1.32356103e-09 -2.74223175e-31] [-2.29247495e-09 1.32356103e-09 2.74223175e-31] [ 2.56826752e-26 -2.57169358e-09 3.26414006e-09] [ 2.22715197e-09 1.28584679e-09 3.26414006e-09] [-2.22715197e-09 1.28584679e-09 3.26414006e-09] [ 3.09647354e-26 2.57169358e-09 3.26414006e-09] [-2.22715197e-09 -1.28584679e-09 3.26414006e-09] [ 2.22715197e-09 -1.28584679e-09 3.26414006e-09] [-2.22715197e-09 -1.28584679e-09 -3.26414006e-09] [-2.56826752e-26 2.57169358e-09 -3.26414006e-09] [ 2.22715197e-09 -1.28584679e-09 -3.26414006e-09] [ 2.22715197e-09 1.28584679e-09 -3.26414006e-09] [-2.37759889e-25 -2.57169358e-09 -3.26414006e-09] [-2.22715197e-09 1.28584679e-09 -3.26414006e-09] [ 7.86626713e-26 3.78422892e-10 -4.36776702e-09] [-3.27723838e-10 -1.89211446e-10 -4.36776702e-09] [ 3.27723838e-10 -1.89211446e-10 -4.36776702e-09] [-4.57323508e-26 -3.78422892e-10 -4.36776702e-09] [ 3.27723838e-10 1.89211446e-10 -4.36776702e-09] [-3.27723838e-10 1.89211446e-10 -4.36776702e-09] [ 3.27723838e-10 1.89211446e-10 4.36776702e-09] [-2.69638830e-26 -3.78422892e-10 4.36776702e-09] [-3.27723838e-10 1.89211446e-10 4.36776702e-09] [-3.27723838e-10 -1.89211446e-10 4.36776702e-09] [ 4.57323508e-26 3.78422892e-10 4.36776702e-09] [ 3.27723838e-10 -1.89211446e-10 4.36776702e-09] [-6.77067707e-10 3.41664779e-09 3.93329893e-09] [-2.62036993e-09 -2.29468173e-09 3.93329893e-09] [ 3.29743764e-09 -1.12196606e-09 3.93329893e-09] [ 6.77067707e-10 -3.41664779e-09 3.93329893e-09] [ 2.62036993e-09 2.29468173e-09 3.93329893e-09] [-3.29743764e-09 1.12196606e-09 3.93329893e-09] [ 3.29743764e-09 1.12196606e-09 -3.93329893e-09] [-6.77067707e-10 -3.41664779e-09 -3.93329893e-09] [-2.62036993e-09 2.29468173e-09 -3.93329893e-09] [-3.29743764e-09 -1.12196606e-09 -3.93329893e-09] [ 6.77067707e-10 3.41664779e-09 -3.93329893e-09] [ 2.62036993e-09 -2.29468173e-09 -3.93329893e-09] [ 6.77067707e-10 -3.41664779e-09 -3.93329893e-09] [ 2.62036993e-09 2.29468173e-09 -3.93329893e-09] [-3.29743764e-09 1.12196606e-09 -3.93329893e-09] [-6.77067707e-10 3.41664779e-09 -3.93329893e-09] [-2.62036993e-09 -2.29468173e-09 -3.93329893e-09] [ 3.29743764e-09 -1.12196606e-09 -3.93329893e-09] [-3.29743764e-09 -1.12196606e-09 3.93329893e-09] [ 6.77067707e-10 3.41664779e-09 3.93329893e-09] [ 2.62036993e-09 -2.29468173e-09 3.93329893e-09] [ 3.29743764e-09 1.12196606e-09 3.93329893e-09] [-6.77067707e-10 -3.41664779e-09 3.93329893e-09] [-2.62036993e-09 2.29468173e-09 3.93329893e-09]] stress = [ 8.42856252e-11 8.42856252e-11 6.50778605e-11 8.36968847e-34 1.93289676e-34 -2.61593506e-27] energy per atom = -4.3989431898818045 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0