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 15:45:04 -297.304306 0.807153 BFGS: 1 15:45:07 -297.397134 0.788451 BFGS: 2 15:45:09 -297.610851 0.713124 BFGS: 3 15:45:10 -297.669547 0.669696 BFGS: 4 15:45:12 -297.720510 0.624705 BFGS: 5 15:45:13 -297.784136 0.594818 BFGS: 6 15:45:14 -297.854430 0.565857 BFGS: 7 15:45:15 -297.929077 0.539372 BFGS: 8 15:45:16 -298.006010 0.513109 BFGS: 9 15:45:16 -298.084054 0.493867 BFGS: 10 15:45:17 -298.160674 0.470199 BFGS: 11 15:45:18 -298.236924 0.448768 BFGS: 12 15:45:19 -298.311847 0.426123 BFGS: 13 15:45:19 -298.385198 0.404154 BFGS: 14 15:45:20 -298.456137 0.382197 BFGS: 15 15:45:21 -298.524387 0.359786 BFGS: 16 15:45:22 -298.589567 0.337299 BFGS: 17 15:45:22 -298.651749 0.315225 BFGS: 18 15:45:23 -298.710479 0.294945 BFGS: 19 15:45:24 -298.765963 0.276976 BFGS: 20 15:45:26 -298.817644 0.257726 BFGS: 21 15:45:26 -298.865339 0.236287 BFGS: 22 15:45:27 -298.909618 0.214932 BFGS: 23 15:45:28 -298.950085 0.195134 BFGS: 24 15:45:28 -298.986187 0.169869 BFGS: 25 15:45:29 -299.018199 0.146012 BFGS: 26 15:45:30 -299.046393 0.133374 BFGS: 27 15:45:30 -299.070122 0.122755 BFGS: 28 15:45:31 -299.089584 0.107543 BFGS: 29 15:45:32 -299.104764 0.090839 BFGS: 30 15:45:32 -299.115383 0.080132 BFGS: 31 15:45:33 -299.121513 0.065414 BFGS: 32 15:45:33 -299.123505 0.052279 BFGS: 33 15:45:33 -299.126238 0.027119 BFGS: 34 15:45:34 -299.127433 0.016125 BFGS: 35 15:45:34 -299.127737 0.013701 BFGS: 36 15:45:34 -299.127797 0.011465 BFGS: 37 15:45:36 -299.127845 0.009552 BFGS: 38 15:45:36 -299.127882 0.008577 BFGS: 39 15:45:37 -299.127898 0.007449 BFGS: 40 15:45:37 -299.127903 0.006952 BFGS: 41 15:45:38 -299.127907 0.006852 BFGS: 42 15:45:38 -299.127912 0.007033 BFGS: 43 15:45:39 -299.127916 0.007362 BFGS: 44 15:45:40 -299.127925 0.007803 BFGS: 45 15:45:41 -299.127942 0.008274 BFGS: 46 15:45:41 -299.127977 0.008326 BFGS: 47 15:45:42 -299.128032 0.006730 BFGS: 48 15:45:42 -299.128087 0.005024 BFGS: 49 15:45:42 -299.128124 0.003312 BFGS: 50 15:45:43 -299.128134 0.002134 BFGS: 51 15:45:43 -299.128136 0.001487 BFGS: 52 15:45:43 -299.128137 0.000665 BFGS: 53 15:45:44 -299.128137 0.000288 BFGS: 54 15:45:44 -299.128137 0.000208 BFGS: 55 15:45:45 -299.128137 0.000100 BFGS: 56 15:45:45 -299.128137 0.000044 BFGS: 57 15:45:45 -299.128137 0.000020 BFGS: 58 15:45:46 -299.128137 0.000009 BFGS: 59 15:45:47 -299.128137 0.000003 BFGS: 60 15:45:47 -299.128137 0.000001 BFGS: 61 15:45:48 -299.128137 0.000001 BFGS: 62 15:45:48 -299.128137 0.000000 BFGS: 63 15:45:49 -299.128137 0.000000 BFGS: 64 15:45:49 -299.128137 0.000000 BFGS: 65 15:45:49 -299.128137 0.000000 BFGS: 66 15:45:49 -299.128137 0.000000 BFGS: 67 15:45:49 -299.128137 0.000000 Minimization converged after 67 steps. Maximum force component: 7.037968520527556e-09 eV/Angstrom Maximum stress component: 8.428564361771215e-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 = [[7.64642298e-35 1.84512377e-34 3.18429409e-01] [1.32097147e-34 4.42331431e-36 8.18429409e-01] [0.00000000e+00 0.00000000e+00 6.81570591e-01] [0.00000000e+00 0.00000000e+00 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([[10.191440550764945, -3.2035989440097122e-18, -2.2098458113532391e-38], [-5.095720275382472, 8.826046418121306, -4.3876487810048777e-38], [-6.645701042014662e-37, -1.9633083926042695e-36, 16.685720297257927]]) forces = [[-4.68978359e-30 3.48126148e-30 1.07669517e-09] [ 6.19721404e-30 -3.77136661e-30 1.07669517e-09] [ 5.19226041e-30 -4.35157685e-30 -1.07669517e-09] [-4.68978359e-30 3.48126148e-30 -1.07669517e-09] [-3.34984542e-31 5.80210247e-31 5.88444605e-09] [-1.67492271e-30 5.80210247e-31 5.88444605e-09] [-1.33993817e-30 1.16042049e-30 -5.88444605e-09] [-6.69969085e-31 6.92597989e-46 -5.88444605e-09] [-2.44897189e-25 -7.03796852e-09 3.22426468e-31] [ 6.09505953e-09 3.51898426e-09 -1.11403165e-30] [-6.09505953e-09 3.51898426e-09 1.02833691e-31] [ 1.29866744e-24 7.03796852e-09 -4.37982589e-47] [-6.09505953e-09 -3.51898426e-09 3.51152609e-47] [ 6.09505953e-09 -3.51898426e-09 8.68299804e-48] [-7.12653339e-26 2.64711143e-09 1.37111588e-31] [-2.29246575e-09 -1.32355572e-09 5.48446351e-31] [ 2.29246575e-09 -1.32355572e-09 -2.74223175e-31] [ 7.12653339e-26 -2.64711143e-09 1.64733433e-47] [ 2.29246575e-09 1.32355572e-09 -1.32075056e-47] [-2.29246575e-09 1.32355572e-09 1.09689270e-30] [-2.91716894e-25 -2.57168375e-09 3.26415360e-09] [ 2.22714346e-09 1.28584187e-09 3.26415360e-09] [-2.22714346e-09 1.28584187e-09 3.26415360e-09] [ 2.82743307e-26 2.57168375e-09 3.26415360e-09] [-2.22714346e-09 -1.28584187e-09 3.26415360e-09] [ 2.22714346e-09 -1.28584187e-09 3.26415360e-09] [-2.22714346e-09 -1.28584187e-09 -3.26415360e-09] [ 2.82743307e-26 2.57168375e-09 -3.26415360e-09] [ 2.22714346e-09 -1.28584187e-09 -3.26415360e-09] [ 2.22714346e-09 1.28584187e-09 -3.26415360e-09] [-2.91716894e-25 -2.57168375e-09 -3.26415360e-09] [-2.22714346e-09 1.28584187e-09 -3.26415360e-09] [ 9.56717746e-26 3.78414059e-10 -4.36777431e-09] [-3.27716188e-10 -1.89207029e-10 -4.36777431e-09] [ 3.27716188e-10 -1.89207029e-10 -4.36777431e-09] [-9.56717746e-26 -3.78414059e-10 -4.36777431e-09] [ 3.27716188e-10 1.89207029e-10 -4.36777431e-09] [-3.27716188e-10 1.89207029e-10 -4.36777431e-09] [ 3.27716188e-10 1.89207029e-10 4.36777431e-09] [-6.98223805e-26 -3.78414059e-10 4.36777431e-09] [-3.27716188e-10 1.89207029e-10 4.36777431e-09] [-3.27716188e-10 -1.89207029e-10 4.36777431e-09] [ 2.98111337e-26 3.78414059e-10 4.36777431e-09] [ 3.27716188e-10 -1.89207029e-10 4.36777431e-09] [-6.77069114e-10 3.41664722e-09 3.93326387e-09] [-2.62036873e-09 -2.29468266e-09 3.93326387e-09] [ 3.29743785e-09 -1.12196456e-09 3.93326387e-09] [ 6.77069114e-10 -3.41664722e-09 3.93326387e-09] [ 2.62036873e-09 2.29468266e-09 3.93326387e-09] [-3.29743785e-09 1.12196456e-09 3.93326387e-09] [ 3.29743785e-09 1.12196456e-09 -3.93326387e-09] [-6.77069114e-10 -3.41664722e-09 -3.93326387e-09] [-2.62036873e-09 2.29468266e-09 -3.93326387e-09] [-3.29743785e-09 -1.12196456e-09 -3.93326387e-09] [ 6.77069114e-10 3.41664722e-09 -3.93326387e-09] [ 2.62036873e-09 -2.29468266e-09 -3.93326387e-09] [ 6.77069114e-10 -3.41664722e-09 -3.93326387e-09] [ 2.62036873e-09 2.29468266e-09 -3.93326387e-09] [-3.29743785e-09 1.12196456e-09 -3.93326387e-09] [-6.77069114e-10 3.41664722e-09 -3.93326387e-09] [-2.62036873e-09 -2.29468266e-09 -3.93326387e-09] [ 3.29743785e-09 -1.12196456e-09 -3.93326387e-09] [-3.29743785e-09 -1.12196456e-09 3.93326387e-09] [ 6.77069114e-10 3.41664722e-09 3.93326387e-09] [ 2.62036873e-09 -2.29468266e-09 3.93326387e-09] [ 3.29743785e-09 1.12196456e-09 3.93326387e-09] [-6.77069114e-10 -3.41664722e-09 3.93326387e-09] [-2.62036873e-09 2.29468266e-09 3.93326387e-09]] stress = [ 8.42856436e-11 8.42856436e-11 6.50778365e-11 -2.78989616e-35 -4.83224189e-35 -4.07066178e-27] energy per atom = -4.398943189881803 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0