element(s): ['Si'] AFLOW prototype label: A_tP106_137_a5g4h Parameter names: ['a', 'c/a', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1614', '2.3850257', '0.93992864', '0.19609985', '0.87847441', '0.10226691', '0.13030281', '0.77487209', '0.98453855', '0.85341975', '0.13332475', '0.92680675', '0.43292986', '0.065760748', '0.72131569', '0.45643579', '0.87171028', '0.86152967', '0.57092716', '0.9958931', '0.93303081', '0.43052092', '0.13256247', '0.98508065'] model name: MEAM_LAMMPS_Lee_2007_Si__MO_774917820956_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.18992864 0.94609985] [0. 0.12847441 0.85226691] [0. 0.38030281 0.52487209] [0. 0.23453855 0.60341975] [0. 0.38332475 0.67680675] [0.18292986 0.31576075 0.47131569] [0.20643579 0.12171028 0.61152967] [0.32092716 0.2458931 0.68303081] [0.18052092 0.38256247 0.73508065]] spacegroup = 137 cell = [[10.1614, 0, 0], [0, 10.1614, 0], [0, 0, 24.2352]] ========================================= Step Time Energy fmax BFGS: 0 17:24:33 -457.414305 1.5138 BFGS: 1 17:24:33 -457.922934 0.9932 BFGS: 2 17:24:33 -458.486838 0.5330 BFGS: 3 17:24:33 -458.600211 0.5301 BFGS: 4 17:24:33 -458.837353 0.4140 BFGS: 5 17:24:33 -458.942569 0.2982 BFGS: 6 17:24:33 -459.019079 0.2475 BFGS: 7 17:24:33 -459.072237 0.2298 BFGS: 8 17:24:33 -459.116765 0.2129 BFGS: 9 17:24:33 -459.146397 0.2021 BFGS: 10 17:24:33 -459.163907 0.1931 BFGS: 11 17:24:33 -459.177925 0.1833 BFGS: 12 17:24:33 -459.193777 0.1681 BFGS: 13 17:24:33 -459.208059 0.1543 BFGS: 14 17:24:33 -459.219912 0.1406 BFGS: 15 17:24:33 -459.231860 0.1267 BFGS: 16 17:24:33 -459.245691 0.1394 BFGS: 17 17:24:33 -459.257553 0.0992 BFGS: 18 17:24:33 -459.264504 0.0941 BFGS: 19 17:24:33 -459.268526 0.0930 BFGS: 20 17:24:34 -459.272266 0.0923 BFGS: 21 17:24:34 -459.276501 0.0898 BFGS: 22 17:24:34 -459.280519 0.0853 BFGS: 23 17:24:34 -459.283944 0.0797 BFGS: 24 17:24:34 -459.287245 0.0738 BFGS: 25 17:24:34 -459.290900 0.0676 BFGS: 26 17:24:34 -459.294797 0.0619 BFGS: 27 17:24:34 -459.298956 0.0566 BFGS: 28 17:24:34 -459.304098 0.0765 BFGS: 29 17:24:34 -459.311143 0.0866 BFGS: 30 17:24:34 -459.319180 0.1063 BFGS: 31 17:24:34 -459.327186 0.0868 BFGS: 32 17:24:34 -459.334559 0.0734 BFGS: 33 17:24:34 -459.338955 0.0694 BFGS: 34 17:24:35 -459.342704 0.0575 BFGS: 35 17:24:35 -459.344636 0.0380 BFGS: 36 17:24:35 -459.345590 0.0221 BFGS: 37 17:24:35 -459.346064 0.0258 BFGS: 38 17:24:36 -459.346486 0.0265 BFGS: 39 17:24:36 -459.346900 0.0244 BFGS: 40 17:24:36 -459.347288 0.0253 BFGS: 41 17:24:36 -459.347588 0.0257 BFGS: 42 17:24:36 -459.347778 0.0257 BFGS: 43 17:24:36 -459.347889 0.0254 BFGS: 44 17:24:37 -459.347977 0.0250 BFGS: 45 17:24:37 -459.348081 0.0244 BFGS: 46 17:24:37 -459.348212 0.0235 BFGS: 47 17:24:37 -459.348342 0.0222 BFGS: 48 17:24:37 -459.348444 0.0212 BFGS: 49 17:24:37 -459.348534 0.0203 BFGS: 50 17:24:37 -459.348654 0.0195 BFGS: 51 17:24:37 -459.348847 0.0200 BFGS: 52 17:24:38 -459.349120 0.0180 BFGS: 53 17:24:38 -459.349449 0.0200 BFGS: 54 17:24:38 -459.349812 0.0183 BFGS: 55 17:24:38 -459.350207 0.0205 BFGS: 56 17:24:38 -459.350610 0.0223 BFGS: 57 17:24:38 -459.350947 0.0141 BFGS: 58 17:24:39 -459.351168 0.0125 BFGS: 59 17:24:39 -459.351293 0.0098 BFGS: 60 17:24:39 -459.351359 0.0088 BFGS: 61 17:24:39 -459.351386 0.0038 BFGS: 62 17:24:39 -459.351395 0.0021 BFGS: 63 17:24:39 -459.351397 0.0011 BFGS: 64 17:24:40 -459.351398 0.0008 BFGS: 65 17:24:40 -459.351398 0.0006 BFGS: 66 17:24:41 -459.351399 0.0005 BFGS: 67 17:24:41 -459.351399 0.0005 BFGS: 68 17:24:41 -459.351399 0.0004 BFGS: 69 17:24:41 -459.351399 0.0001 BFGS: 70 17:24:41 -459.351399 0.0001 BFGS: 71 17:24:42 -459.351399 0.0000 BFGS: 72 17:24:42 -459.351399 0.0000 BFGS: 73 17:24:42 -459.351399 0.0000 BFGS: 74 17:24:43 -459.351399 0.0000 BFGS: 75 17:24:43 -459.351399 0.0000 BFGS: 76 17:24:44 -459.351399 0.0000 BFGS: 77 17:24:44 -459.351399 0.0000 BFGS: 78 17:24:44 -459.351399 0.0000 BFGS: 79 17:24:44 -459.351399 0.0000 BFGS: 80 17:24:44 -459.351399 0.0000 BFGS: 81 17:24:44 -459.351399 0.0000 BFGS: 82 17:24:44 -459.351399 0.0000 BFGS: 83 17:24:44 -459.351399 0.0000 BFGS: 84 17:24:44 -459.351399 0.0000 BFGS: 85 17:24:44 -459.351399 0.0000 BFGS: 86 17:24:44 -459.351399 0.0000 BFGS: 87 17:24:44 -459.351399 0.0000 BFGS: 88 17:24:44 -459.351399 0.0000 BFGS: 89 17:24:44 -459.351399 0.0000 BFGS: 90 17:24:45 -459.351399 0.0000 BFGS: 91 17:24:45 -459.351399 0.0000 BFGS: 92 17:24:45 -459.351399 0.0000 BFGS: 93 17:24:45 -459.351399 0.0000 Minimization converged after 93 steps. Maximum force component: 8.462272223158823e-09 eV/Angstrom Maximum stress component: 2.724537328172856e-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', '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 = [[3.14037536e-33 2.51527873e-34 3.85076395e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.44163995e-33 1.89595046e-01 9.45648553e-01] [1.15282865e-33 8.10404954e-01 9.45648553e-01] [3.10404954e-01 5.00000000e-01 4.45648553e-01] [6.89595046e-01 5.00000000e-01 4.45648553e-01] [5.00000000e-01 6.89595046e-01 5.54351447e-01] [5.00000000e-01 3.10404954e-01 5.54351447e-01] [1.89595046e-01 0.00000000e+00 5.43514471e-02] [8.10404954e-01 8.36077976e-33 5.43514471e-02] [6.58693676e-33 1.35452273e-01 8.49522778e-01] [0.00000000e+00 8.64547727e-01 8.49522778e-01] [3.64547727e-01 5.00000000e-01 3.49522778e-01] [6.35452273e-01 5.00000000e-01 3.49522778e-01] [5.00000000e-01 6.35452273e-01 6.50477222e-01] [5.00000000e-01 3.64547727e-01 6.50477222e-01] [1.35452273e-01 0.00000000e+00 1.50477222e-01] [8.64547727e-01 0.00000000e+00 1.50477222e-01] [1.31903525e-32 3.81289233e-01 5.23702860e-01] [0.00000000e+00 6.18710767e-01 5.23702860e-01] [1.18710767e-01 5.00000000e-01 2.37028603e-02] [8.81289233e-01 5.00000000e-01 2.37028603e-02] [5.00000000e-01 8.81289233e-01 9.76297140e-01] [5.00000000e-01 1.18710767e-01 9.76297140e-01] [3.81289233e-01 0.00000000e+00 4.76297140e-01] [6.18710767e-01 2.82671709e-33 4.76297140e-01] [3.09346466e-33 2.43258822e-01 6.03883439e-01] [4.28941463e-33 7.56741178e-01 6.03883439e-01] [2.56741178e-01 5.00000000e-01 1.03883439e-01] [7.43258822e-01 5.00000000e-01 1.03883439e-01] [5.00000000e-01 7.43258822e-01 8.96116561e-01] [5.00000000e-01 2.56741178e-01 8.96116561e-01] [2.43258822e-01 0.00000000e+00 3.96116561e-01] [7.56741178e-01 0.00000000e+00 3.96116561e-01] [0.00000000e+00 3.75811114e-01 6.81010951e-01] [0.00000000e+00 6.24188886e-01 6.81010951e-01] [1.24188886e-01 5.00000000e-01 1.81010951e-01] [8.75811114e-01 5.00000000e-01 1.81010951e-01] [5.00000000e-01 8.75811114e-01 8.18989049e-01] [5.00000000e-01 1.24188886e-01 8.18989049e-01] [3.75811114e-01 1.13928158e-32 3.18989049e-01] [6.24188886e-01 0.00000000e+00 3.18989049e-01] [1.83432935e-01 3.14980256e-01 4.70917316e-01] [8.16567065e-01 6.85019744e-01 4.70917316e-01] [1.85019744e-01 6.83432935e-01 9.70917316e-01] [8.14980256e-01 3.16567065e-01 9.70917316e-01] [3.16567065e-01 8.14980256e-01 2.90826840e-02] [6.83432935e-01 1.85019744e-01 2.90826840e-02] [3.14980256e-01 1.83432935e-01 5.29082684e-01] [6.85019744e-01 8.16567065e-01 5.29082684e-01] [3.16567065e-01 1.85019744e-01 2.90826840e-02] [6.83432935e-01 8.14980256e-01 2.90826840e-02] [3.14980256e-01 8.16567065e-01 5.29082684e-01] [6.85019744e-01 1.83432935e-01 5.29082684e-01] [1.83432935e-01 6.85019744e-01 4.70917316e-01] [8.16567065e-01 3.14980256e-01 4.70917316e-01] [1.85019744e-01 3.16567065e-01 9.70917316e-01] [8.14980256e-01 6.83432935e-01 9.70917316e-01] [2.00905668e-01 1.20749196e-01 6.10880629e-01] [7.99094332e-01 8.79250804e-01 6.10880629e-01] [3.79250804e-01 7.00905668e-01 1.10880629e-01] [6.20749196e-01 2.99094332e-01 1.10880629e-01] [2.99094332e-01 6.20749196e-01 8.89119371e-01] [7.00905668e-01 3.79250804e-01 8.89119371e-01] [1.20749196e-01 2.00905668e-01 3.89119371e-01] [8.79250804e-01 7.99094332e-01 3.89119371e-01] [2.99094332e-01 3.79250804e-01 8.89119371e-01] [7.00905668e-01 6.20749196e-01 8.89119371e-01] [1.20749196e-01 7.99094332e-01 3.89119371e-01] [8.79250804e-01 2.00905668e-01 3.89119371e-01] [2.00905668e-01 8.79250804e-01 6.10880629e-01] [7.99094332e-01 1.20749196e-01 6.10880629e-01] [3.79250804e-01 2.99094332e-01 1.10880629e-01] [6.20749196e-01 7.00905668e-01 1.10880629e-01] [3.20344233e-01 2.36696580e-01 6.80508183e-01] [6.79655767e-01 7.63303420e-01 6.80508183e-01] [2.63303420e-01 8.20344233e-01 1.80508183e-01] [7.36696580e-01 1.79655767e-01 1.80508183e-01] [1.79655767e-01 7.36696580e-01 8.19491817e-01] [8.20344233e-01 2.63303420e-01 8.19491817e-01] [2.36696580e-01 3.20344233e-01 3.19491817e-01] [7.63303420e-01 6.79655767e-01 3.19491817e-01] [1.79655767e-01 2.63303420e-01 8.19491817e-01] [8.20344233e-01 7.36696580e-01 8.19491817e-01] [2.36696580e-01 6.79655767e-01 3.19491817e-01] [7.63303420e-01 3.20344233e-01 3.19491817e-01] [3.20344233e-01 7.63303420e-01 6.80508183e-01] [6.79655767e-01 2.36696580e-01 6.80508183e-01] [2.63303420e-01 1.79655767e-01 1.80508183e-01] [7.36696580e-01 8.20344233e-01 1.80508183e-01] [1.86862673e-01 3.82147636e-01 7.34812010e-01] [8.13137327e-01 6.17852364e-01 7.34812010e-01] [1.17852364e-01 6.86862673e-01 2.34812010e-01] [8.82147636e-01 3.13137327e-01 2.34812010e-01] [3.13137327e-01 8.82147636e-01 7.65187990e-01] [6.86862673e-01 1.17852364e-01 7.65187990e-01] [3.82147636e-01 1.86862673e-01 2.65187990e-01] [6.17852364e-01 8.13137327e-01 2.65187990e-01] [3.13137327e-01 1.17852364e-01 7.65187990e-01] [6.86862673e-01 8.82147636e-01 7.65187990e-01] [3.82147636e-01 8.13137327e-01 2.65187990e-01] [6.17852364e-01 1.86862673e-01 2.65187990e-01] [1.86862673e-01 6.17852364e-01 7.34812010e-01] [8.13137327e-01 3.82147636e-01 7.34812010e-01] [1.17852364e-01 3.13137327e-01 2.34812010e-01] [8.82147636e-01 6.86862673e-01 2.34812010e-01]] cellpar = Cell([[10.08369862068733, 1.6896549063514602e-36, 4.9398925396866956e-37], [-2.243203586822649e-36, 10.083698620687343, -9.497079562512847e-19], [2.4353070244550656e-53, -2.2642317404396377e-18, 24.096113477418005]]) forces = [[-3.72873545e-31 -2.48582363e-31 2.34121087e-50] [-4.97164726e-31 2.48582363e-31 -2.34121087e-50] [ 1.24291182e-31 2.92355338e-09 -2.48888770e-09] [ 6.50369043e-46 -2.92355338e-09 -2.48888770e-09] [-2.92355338e-09 2.33996801e-28 -2.48888770e-09] [ 2.92355338e-09 2.34121092e-28 -2.48888770e-09] [ 3.72873545e-31 2.92355338e-09 2.48888770e-09] [ 2.48582363e-31 -2.92355338e-09 2.48888770e-09] [ 2.92355338e-09 -2.33623927e-28 2.48888770e-09] [-2.92355338e-09 -2.34121092e-28 2.48888770e-09] [ 1.00018451e-46 -4.49605166e-10 -2.27745918e-09] [-4.97164726e-31 4.49605166e-10 -2.27745918e-09] [ 4.49605166e-10 2.14005273e-28 -2.27745918e-09] [-4.49605166e-10 2.14005273e-28 -2.27745918e-09] [ 1.00018451e-46 -4.49605166e-10 2.27745918e-09] [-1.00018451e-46 4.49605166e-10 2.27745918e-09] [-4.49605166e-10 -2.15061749e-28 2.27745918e-09] [ 4.49605166e-10 -2.15061749e-28 2.27745918e-09] [-2.48582363e-31 2.60356907e-09 1.45807148e-09] [ 4.97164726e-31 -2.60356907e-09 1.45807148e-09] [-2.60356907e-09 -1.36761551e-28 1.45807148e-09] [ 2.60356907e-09 -1.36761551e-28 1.45807148e-09] [-5.79185843e-46 2.60356907e-09 -1.45807148e-09] [ 5.79185843e-46 -2.60356907e-09 -1.45807148e-09] [ 2.60356907e-09 1.37010133e-28 -1.45807148e-09] [-2.60356907e-09 1.37010133e-28 -1.45807148e-09] [ 4.84080192e-46 -2.17604804e-09 -6.92020318e-09] [-4.84080192e-46 2.17604804e-09 -6.92020318e-09] [ 2.17604804e-09 6.49771341e-28 -6.92020318e-09] [-2.17604804e-09 6.49771341e-28 -6.92020318e-09] [-1.24291182e-31 -2.17604804e-09 6.92020318e-09] [ 1.24291182e-31 2.17604804e-09 6.92020318e-09] [-2.17604804e-09 -6.50144214e-28 6.92020318e-09] [ 2.17604804e-09 -6.50268505e-28 6.92020318e-09] [-5.71726593e-46 2.57003809e-09 -2.06413930e-09] [-9.94329453e-31 -2.57003809e-09 -2.06413930e-09] [-2.57003809e-09 1.92468819e-28 -2.06413930e-09] [ 2.57003809e-09 1.93463148e-28 -2.06413930e-09] [ 9.94329453e-31 2.57003809e-09 2.06413930e-09] [ 5.71726593e-46 -2.57003809e-09 2.06413930e-09] [ 2.57003809e-09 -1.94208895e-28 2.06413930e-09] [-2.57003809e-09 -1.93587439e-28 2.06413930e-09] [-2.53556315e-09 -6.02039876e-11 9.50097128e-10] [ 2.53556315e-09 6.02039876e-11 9.50097128e-10] [ 6.02039876e-11 -2.53556315e-09 9.50097128e-10] [-6.02039876e-11 2.53556315e-09 9.50097128e-10] [ 2.53556315e-09 -6.02039876e-11 -9.50097128e-10] [-2.53556315e-09 6.02039876e-11 -9.50097128e-10] [-6.02039876e-11 -2.53556315e-09 -9.50097128e-10] [ 6.02039876e-11 2.53556315e-09 -9.50097128e-10] [ 2.53556315e-09 6.02039876e-11 -9.50097128e-10] [-2.53556315e-09 -6.02039876e-11 -9.50097128e-10] [-6.02039876e-11 2.53556315e-09 -9.50097128e-10] [ 6.02039876e-11 -2.53556315e-09 -9.50097128e-10] [-2.53556315e-09 6.02039876e-11 9.50097128e-10] [ 2.53556315e-09 -6.02039876e-11 9.50097128e-10] [ 6.02039876e-11 2.53556315e-09 9.50097128e-10] [-6.02039876e-11 -2.53556315e-09 9.50097128e-10] [ 2.02894143e-09 6.53412862e-10 2.41628642e-09] [-2.02894143e-09 -6.53412862e-10 2.41628642e-09] [-6.53412862e-10 2.02894143e-09 2.41628642e-09] [ 6.53412862e-10 -2.02894143e-09 2.41628642e-09] [-2.02894143e-09 6.53412862e-10 -2.41628642e-09] [ 2.02894143e-09 -6.53412862e-10 -2.41628642e-09] [ 6.53412862e-10 2.02894143e-09 -2.41628642e-09] [-6.53412862e-10 -2.02894143e-09 -2.41628642e-09] [-2.02894143e-09 -6.53412862e-10 -2.41628642e-09] [ 2.02894143e-09 6.53412862e-10 -2.41628642e-09] [ 6.53412862e-10 -2.02894143e-09 -2.41628642e-09] [-6.53412862e-10 2.02894143e-09 -2.41628642e-09] [ 2.02894143e-09 -6.53412862e-10 2.41628642e-09] [-2.02894143e-09 6.53412862e-10 2.41628642e-09] [-6.53412862e-10 -2.02894143e-09 2.41628642e-09] [ 6.53412862e-10 2.02894143e-09 2.41628642e-09] [-2.49841889e-09 2.90019369e-09 -3.43811527e-09] [ 2.49841889e-09 -2.90019369e-09 -3.43811527e-09] [-2.90019369e-09 -2.49841889e-09 -3.43811527e-09] [ 2.90019369e-09 2.49841889e-09 -3.43811527e-09] [ 2.49841889e-09 2.90019369e-09 3.43811527e-09] [-2.49841889e-09 -2.90019369e-09 3.43811527e-09] [ 2.90019369e-09 -2.49841889e-09 3.43811527e-09] [-2.90019369e-09 2.49841889e-09 3.43811527e-09] [ 2.49841889e-09 -2.90019369e-09 3.43811527e-09] [-2.49841889e-09 2.90019369e-09 3.43811527e-09] [ 2.90019369e-09 2.49841889e-09 3.43811527e-09] [-2.90019369e-09 -2.49841889e-09 3.43811527e-09] [-2.49841889e-09 -2.90019369e-09 -3.43811527e-09] [ 2.49841889e-09 2.90019369e-09 -3.43811527e-09] [-2.90019369e-09 2.49841889e-09 -3.43811527e-09] [ 2.90019369e-09 -2.49841889e-09 -3.43811527e-09] [ 8.46227222e-09 2.76767681e-09 -1.17643362e-09] [-8.46227222e-09 -2.76767681e-09 -1.17643362e-09] [-2.76767681e-09 8.46227222e-09 -1.17643362e-09] [ 2.76767681e-09 -8.46227222e-09 -1.17643362e-09] [-8.46227222e-09 2.76767681e-09 1.17643362e-09] [ 8.46227222e-09 -2.76767681e-09 1.17643362e-09] [ 2.76767681e-09 8.46227222e-09 1.17643362e-09] [-2.76767681e-09 -8.46227222e-09 1.17643362e-09] [-8.46227222e-09 -2.76767681e-09 1.17643362e-09] [ 8.46227222e-09 2.76767681e-09 1.17643362e-09] [ 2.76767681e-09 -8.46227222e-09 1.17643362e-09] [-2.76767681e-09 8.46227222e-09 1.17643362e-09] [ 8.46227222e-09 -2.76767681e-09 -1.17643362e-09] [-8.46227222e-09 2.76767681e-09 -1.17643362e-09] [-2.76767681e-09 -8.46227222e-09 -1.17643362e-09] [ 2.76767681e-09 8.46227222e-09 -1.17643362e-09]] stress = [-1.79742812e-11 -1.79742812e-11 -2.72453733e-11 -2.09806617e-26 -2.02914739e-34 -1.38971825e-49] energy per atom = -4.333503766978984 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0