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_HuangDongLiu_2018_Si__MO_050147023220_002 ==== 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 17:36:12 -460.609044 1.421084 BFGS: 1 17:36:12 -461.560448 0.837863 BFGS: 2 17:36:13 -462.061642 0.449488 BFGS: 3 17:36:13 -462.275347 0.487561 BFGS: 4 17:36:13 -462.580560 0.375577 BFGS: 5 17:36:14 -462.738827 0.320502 BFGS: 6 17:36:14 -462.858391 0.299657 BFGS: 7 17:36:14 -462.935181 0.293584 BFGS: 8 17:36:14 -462.994428 0.290031 BFGS: 9 17:36:15 -463.030097 0.286641 BFGS: 10 17:36:15 -463.053484 0.281601 BFGS: 11 17:36:15 -463.074504 0.273579 BFGS: 12 17:36:15 -463.097282 0.261052 BFGS: 13 17:36:15 -463.119638 0.245162 BFGS: 14 17:36:15 -463.139095 0.228757 BFGS: 15 17:36:15 -463.154769 0.214666 BFGS: 16 17:36:16 -463.169124 0.202270 BFGS: 17 17:36:16 -463.185003 0.189195 BFGS: 18 17:36:16 -463.203075 0.174569 BFGS: 19 17:36:16 -463.220881 0.160580 BFGS: 20 17:36:16 -463.238764 0.146668 BFGS: 21 17:36:16 -463.256283 0.143155 BFGS: 22 17:36:16 -463.272948 0.131162 BFGS: 23 17:36:16 -463.288413 0.111429 BFGS: 24 17:36:16 -463.302471 0.097874 BFGS: 25 17:36:16 -463.315007 0.093492 BFGS: 26 17:36:17 -463.325941 0.079355 BFGS: 27 17:36:17 -463.335221 0.066184 BFGS: 28 17:36:17 -463.342882 0.082589 BFGS: 29 17:36:17 -463.348032 0.082306 BFGS: 30 17:36:17 -463.352874 0.066780 BFGS: 31 17:36:17 -463.357408 0.069845 BFGS: 32 17:36:17 -463.360745 0.052066 BFGS: 33 17:36:17 -463.363727 0.043575 BFGS: 34 17:36:17 -463.366016 0.032970 BFGS: 35 17:36:17 -463.367350 0.042015 BFGS: 36 17:36:17 -463.368107 0.040614 BFGS: 37 17:36:18 -463.368736 0.029847 BFGS: 38 17:36:18 -463.369225 0.029289 BFGS: 39 17:36:18 -463.369467 0.027828 BFGS: 40 17:36:18 -463.369564 0.026853 BFGS: 41 17:36:18 -463.369640 0.026369 BFGS: 42 17:36:18 -463.369753 0.026153 BFGS: 43 17:36:18 -463.369898 0.026297 BFGS: 44 17:36:18 -463.370050 0.026589 BFGS: 45 17:36:18 -463.370181 0.026585 BFGS: 46 17:36:18 -463.370293 0.026023 BFGS: 47 17:36:19 -463.370390 0.024955 BFGS: 48 17:36:19 -463.370483 0.023646 BFGS: 49 17:36:19 -463.370590 0.022247 BFGS: 50 17:36:19 -463.370753 0.020618 BFGS: 51 17:36:19 -463.371027 0.018491 BFGS: 52 17:36:19 -463.371457 0.021127 BFGS: 53 17:36:20 -463.371987 0.021314 BFGS: 54 17:36:20 -463.372432 0.017538 BFGS: 55 17:36:20 -463.372694 0.012931 BFGS: 56 17:36:20 -463.372854 0.012644 BFGS: 57 17:36:20 -463.373012 0.014058 BFGS: 58 17:36:20 -463.373211 0.012937 BFGS: 59 17:36:21 -463.373418 0.010052 BFGS: 60 17:36:21 -463.373550 0.005754 BFGS: 61 17:36:21 -463.373591 0.002766 BFGS: 62 17:36:21 -463.373597 0.001094 BFGS: 63 17:36:21 -463.373597 0.000314 BFGS: 64 17:36:21 -463.373597 0.000062 BFGS: 65 17:36:21 -463.373597 0.000026 BFGS: 66 17:36:21 -463.373597 0.000008 BFGS: 67 17:36:21 -463.373597 0.000002 BFGS: 68 17:36:21 -463.373597 0.000001 BFGS: 69 17:36:21 -463.373597 0.000000 BFGS: 70 17:36:21 -463.373597 0.000000 BFGS: 71 17:36:22 -463.373597 0.000000 BFGS: 72 17:36:22 -463.373597 0.000000 BFGS: 73 17:36:22 -463.373597 0.000000 Minimization converged after 73 steps. Maximum force component: 7.724364564642984e-09 eV/Angstrom Maximum stress component: 3.600259612581657e-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 = [[1.96655503e-33 4.38224305e-34 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.08131205e-32 1.90643455e-01 9.46747003e-01] [0.00000000e+00 8.09356545e-01 9.46747003e-01] [3.09356545e-01 5.00000000e-01 4.46747003e-01] [6.90643455e-01 5.00000000e-01 4.46747003e-01] [5.00000000e-01 6.90643455e-01 5.53252997e-01] [5.00000000e-01 3.09356545e-01 5.53252997e-01] [1.90643455e-01 0.00000000e+00 5.32529974e-02] [8.09356545e-01 0.00000000e+00 5.32529974e-02] [7.72565375e-34 1.30399616e-01 8.52618543e-01] [5.00380284e-33 8.69600384e-01 8.52618543e-01] [3.69600384e-01 5.00000000e-01 3.52618543e-01] [6.30399616e-01 5.00000000e-01 3.52618543e-01] [5.00000000e-01 6.30399616e-01 6.47381457e-01] [5.00000000e-01 3.69600384e-01 6.47381457e-01] [1.30399616e-01 6.99444370e-33 1.47381457e-01] [8.69600384e-01 0.00000000e+00 1.47381457e-01] [6.96966764e-33 3.80308468e-01 5.20550965e-01] [2.23365967e-33 6.19691532e-01 5.20550965e-01] [1.19691532e-01 5.00000000e-01 2.05509655e-02] [8.80308468e-01 5.00000000e-01 2.05509655e-02] [5.00000000e-01 8.80308468e-01 9.79449035e-01] [5.00000000e-01 1.19691532e-01 9.79449035e-01] [3.80308468e-01 0.00000000e+00 4.79449035e-01] [6.19691532e-01 0.00000000e+00 4.79449035e-01] [1.44596384e-33 2.41541371e-01 6.00137086e-01] [6.38460353e-33 7.58458629e-01 6.00137086e-01] [2.58458629e-01 5.00000000e-01 1.00137086e-01] [7.41541371e-01 5.00000000e-01 1.00137086e-01] [5.00000000e-01 7.41541371e-01 8.99862914e-01] [5.00000000e-01 2.58458629e-01 8.99862914e-01] [2.41541371e-01 0.00000000e+00 3.99862914e-01] [7.58458629e-01 9.56344849e-34 3.99862914e-01] [9.35432323e-33 3.82933654e-01 6.77970984e-01] [6.50104948e-34 6.17066346e-01 6.77970984e-01] [1.17066346e-01 5.00000000e-01 1.77970984e-01] [8.82933654e-01 5.00000000e-01 1.77970984e-01] [5.00000000e-01 8.82933654e-01 8.22029016e-01] [5.00000000e-01 1.17066346e-01 8.22029016e-01] [3.82933654e-01 1.16824086e-32 3.22029016e-01] [6.17066346e-01 0.00000000e+00 3.22029016e-01] [1.85286146e-01 3.15215069e-01 4.70935579e-01] [8.14713854e-01 6.84784931e-01 4.70935579e-01] [1.84784931e-01 6.85286146e-01 9.70935579e-01] [8.15215069e-01 3.14713854e-01 9.70935579e-01] [3.14713854e-01 8.15215069e-01 2.90644210e-02] [6.85286146e-01 1.84784931e-01 2.90644210e-02] [3.15215069e-01 1.85286146e-01 5.29064421e-01] [6.84784931e-01 8.14713854e-01 5.29064421e-01] [3.14713854e-01 1.84784931e-01 2.90644210e-02] [6.85286146e-01 8.15215069e-01 2.90644210e-02] [3.15215069e-01 8.14713854e-01 5.29064421e-01] [6.84784931e-01 1.85286146e-01 5.29064421e-01] [1.85286146e-01 6.84784931e-01 4.70935579e-01] [8.14713854e-01 3.15215069e-01 4.70935579e-01] [1.84784931e-01 3.14713854e-01 9.70935579e-01] [8.15215069e-01 6.85286146e-01 9.70935579e-01] [2.00847224e-01 1.22582884e-01 6.08891802e-01] [7.99152776e-01 8.77417116e-01 6.08891802e-01] [3.77417116e-01 7.00847224e-01 1.08891802e-01] [6.22582884e-01 2.99152776e-01 1.08891802e-01] [2.99152776e-01 6.22582884e-01 8.91108198e-01] [7.00847224e-01 3.77417116e-01 8.91108198e-01] [1.22582884e-01 2.00847224e-01 3.91108198e-01] [8.77417116e-01 7.99152776e-01 3.91108198e-01] [2.99152776e-01 3.77417116e-01 8.91108198e-01] [7.00847224e-01 6.22582884e-01 8.91108198e-01] [1.22582884e-01 7.99152776e-01 3.91108198e-01] [8.77417116e-01 2.00847224e-01 3.91108198e-01] [2.00847224e-01 8.77417116e-01 6.08891802e-01] [7.99152776e-01 1.22582884e-01 6.08891802e-01] [3.77417116e-01 2.99152776e-01 1.08891802e-01] [6.22582884e-01 7.00847224e-01 1.08891802e-01] [3.20922469e-01 2.36513795e-01 6.79925207e-01] [6.79077531e-01 7.63486205e-01 6.79925207e-01] [2.63486205e-01 8.20922469e-01 1.79925207e-01] [7.36513795e-01 1.79077531e-01 1.79925207e-01] [1.79077531e-01 7.36513795e-01 8.20074793e-01] [8.20922469e-01 2.63486205e-01 8.20074793e-01] [2.36513795e-01 3.20922469e-01 3.20074793e-01] [7.63486205e-01 6.79077531e-01 3.20074793e-01] [1.79077531e-01 2.63486205e-01 8.20074793e-01] [8.20922469e-01 7.36513795e-01 8.20074793e-01] [2.36513795e-01 6.79077531e-01 3.20074793e-01] [7.63486205e-01 3.20922469e-01 3.20074793e-01] [3.20922469e-01 7.63486205e-01 6.79925207e-01] [6.79077531e-01 2.36513795e-01 6.79925207e-01] [2.63486205e-01 1.79077531e-01 1.79925207e-01] [7.36513795e-01 8.20922469e-01 1.79925207e-01] [1.86722836e-01 3.80053083e-01 7.32326696e-01] [8.13277164e-01 6.19946917e-01 7.32326696e-01] [1.19946917e-01 6.86722836e-01 2.32326696e-01] [8.80053083e-01 3.13277164e-01 2.32326696e-01] [3.13277164e-01 8.80053083e-01 7.67673304e-01] [6.86722836e-01 1.19946917e-01 7.67673304e-01] [3.80053083e-01 1.86722836e-01 2.67673304e-01] [6.19946917e-01 8.13277164e-01 2.67673304e-01] [3.13277164e-01 1.19946917e-01 7.67673304e-01] [6.86722836e-01 8.80053083e-01 7.67673304e-01] [3.80053083e-01 8.13277164e-01 2.67673304e-01] [6.19946917e-01 1.86722836e-01 2.67673304e-01] [1.86722836e-01 6.19946917e-01 7.32326696e-01] [8.13277164e-01 3.80053083e-01 7.32326696e-01] [1.19946917e-01 3.13277164e-01 2.32326696e-01] [8.80053083e-01 6.86722836e-01 2.32326696e-01]] cellpar = Cell([[10.270607642241183, -2.9835434528578177e-36, 9.638605375119076e-40], [1.195728670917269e-36, 10.27060764224118, -1.5800599708012799e-18], [2.1671751171972187e-37, -3.761688210290393e-18, 24.33096186812789]]) forces = [[-2.13699966e-68 3.70931096e-49 -2.39921808e-30] [-2.94769876e-68 -2.53190026e-31 3.89514856e-50] [-7.59570079e-31 -2.99410781e-09 1.92672841e-09] [-7.59570079e-31 2.99410781e-09 1.92672841e-09] [ 2.99410781e-09 -2.98388214e-28 1.92672841e-09] [-2.99410781e-09 -2.98388214e-28 1.92672841e-09] [-5.06380053e-31 -2.99410781e-09 -1.92672841e-09] [ 5.06380053e-31 2.99410781e-09 -1.92672841e-09] [-2.99410781e-09 2.98388214e-28 -1.92672841e-09] [ 2.99410781e-09 2.98388214e-28 -1.92672841e-09] [-1.01276011e-30 1.30549238e-09 -2.42052565e-09] [ 1.01276011e-30 -1.30549238e-09 -2.42052565e-09] [-1.30549238e-09 3.75238114e-28 -2.42052565e-09] [ 1.30549238e-09 3.74225354e-28 -2.42052565e-09] [ 1.73548325e-46 1.30549238e-09 2.42052565e-09] [ 1.01276011e-30 -1.30549238e-09 2.42052565e-09] [ 1.30549238e-09 -3.76250874e-28 2.42052565e-09] [-1.30549238e-09 -3.72199834e-28 2.42052565e-09] [-4.81428878e-46 -4.22896144e-09 1.22564621e-09] [-5.06380053e-31 4.22896144e-09 1.22564621e-09] [ 4.22896144e-09 -1.89237835e-28 1.22564621e-09] [-4.22896144e-09 -1.89997405e-28 1.22564621e-09] [-1.01276011e-30 -4.22896144e-09 -1.22564621e-09] [-7.59570079e-31 4.22896144e-09 -1.22564621e-09] [-4.22896144e-09 1.89491025e-28 -1.22564621e-09] [ 4.22896144e-09 1.88984645e-28 -1.22564621e-09] [-3.07146095e-48 1.89527852e-10 -2.82211256e-09] [-1.01276011e-30 -1.89527852e-10 -2.82211256e-09] [-1.89527852e-10 4.36312694e-28 -2.82211256e-09] [ 1.89527852e-10 4.39350975e-28 -2.82211256e-09] [-5.06380053e-31 1.89527852e-10 2.82211256e-09] [ 5.06380053e-31 -1.89527852e-10 2.82211256e-09] [ 1.89527852e-10 -4.36312694e-28 2.82211256e-09] [-1.89527852e-10 -4.37325454e-28 2.82211256e-09] [ 1.01276011e-30 7.72436456e-09 -2.11257194e-09] [-1.01276011e-30 -7.72436456e-09 -2.11257194e-09] [-7.72436456e-09 3.27626931e-28 -2.11257194e-09] [ 7.72436456e-09 3.25095031e-28 -2.11257194e-09] [ 5.06380053e-31 7.72436456e-09 2.11257194e-09] [-1.01276011e-30 -7.72436456e-09 2.11257194e-09] [ 7.72436456e-09 -3.27626931e-28 2.11257194e-09] [-7.72436456e-09 -3.27626931e-28 2.11257194e-09] [-1.01319014e-09 -2.42337497e-09 9.93694554e-10] [ 1.01319014e-09 2.42337497e-09 9.93694554e-10] [ 2.42337497e-09 -1.01319014e-09 9.93694554e-10] [-2.42337497e-09 1.01319014e-09 9.93694554e-10] [ 1.01319014e-09 -2.42337497e-09 -9.93694554e-10] [-1.01319014e-09 2.42337497e-09 -9.93694554e-10] [-2.42337497e-09 -1.01319014e-09 -9.93694554e-10] [ 2.42337497e-09 1.01319014e-09 -9.93694554e-10] [ 1.01319014e-09 2.42337497e-09 -9.93694554e-10] [-1.01319014e-09 -2.42337497e-09 -9.93694554e-10] [-2.42337497e-09 1.01319014e-09 -9.93694554e-10] [ 2.42337497e-09 -1.01319014e-09 -9.93694554e-10] [-1.01319014e-09 2.42337497e-09 9.93694554e-10] [ 1.01319014e-09 -2.42337497e-09 9.93694554e-10] [ 2.42337497e-09 1.01319014e-09 9.93694554e-10] [-2.42337497e-09 -1.01319014e-09 9.93694554e-10] [-2.83246406e-10 -1.62898992e-09 -8.96872614e-10] [ 2.83246406e-10 1.62898992e-09 -8.96872614e-10] [ 1.62898992e-09 -2.83246406e-10 -8.96872614e-10] [-1.62898992e-09 2.83246406e-10 -8.96872614e-10] [ 2.83246406e-10 -1.62898992e-09 8.96872614e-10] [-2.83246406e-10 1.62898992e-09 8.96872614e-10] [-1.62898992e-09 -2.83246406e-10 8.96872614e-10] [ 1.62898992e-09 2.83246406e-10 8.96872614e-10] [ 2.83246406e-10 1.62898992e-09 8.96872614e-10] [-2.83246406e-10 -1.62898992e-09 8.96872614e-10] [-1.62898992e-09 2.83246406e-10 8.96872614e-10] [ 1.62898992e-09 -2.83246406e-10 8.96872614e-10] [-2.83246406e-10 1.62898992e-09 -8.96872614e-10] [ 2.83246406e-10 -1.62898992e-09 -8.96872614e-10] [ 1.62898992e-09 2.83246406e-10 -8.96872614e-10] [-1.62898992e-09 -2.83246406e-10 -8.96872614e-10] [ 9.44639077e-10 1.37302275e-09 1.28040973e-09] [-9.44639077e-10 -1.37302275e-09 1.28040973e-09] [-1.37302275e-09 9.44639077e-10 1.28040973e-09] [ 1.37302275e-09 -9.44639077e-10 1.28040973e-09] [-9.44639077e-10 1.37302275e-09 -1.28040973e-09] [ 9.44639077e-10 -1.37302275e-09 -1.28040973e-09] [ 1.37302275e-09 9.44639077e-10 -1.28040973e-09] [-1.37302275e-09 -9.44639077e-10 -1.28040973e-09] [-9.44639077e-10 -1.37302275e-09 -1.28040973e-09] [ 9.44639077e-10 1.37302275e-09 -1.28040973e-09] [ 1.37302275e-09 -9.44639077e-10 -1.28040973e-09] [-1.37302275e-09 9.44639077e-10 -1.28040973e-09] [ 9.44639077e-10 -1.37302275e-09 1.28040973e-09] [-9.44639077e-10 1.37302275e-09 1.28040973e-09] [-1.37302275e-09 -9.44639077e-10 1.28040973e-09] [ 1.37302275e-09 9.44639077e-10 1.28040973e-09] [ 3.74962352e-09 4.94196875e-09 1.54591959e-09] [-3.74962352e-09 -4.94196875e-09 1.54591959e-09] [-4.94196875e-09 3.74962352e-09 1.54591959e-09] [ 4.94196875e-09 -3.74962352e-09 1.54591959e-09] [-3.74962352e-09 4.94196875e-09 -1.54591959e-09] [ 3.74962352e-09 -4.94196875e-09 -1.54591959e-09] [ 4.94196875e-09 3.74962352e-09 -1.54591959e-09] [-4.94196875e-09 -3.74962352e-09 -1.54591959e-09] [-3.74962352e-09 -4.94196875e-09 -1.54591959e-09] [ 3.74962352e-09 4.94196875e-09 -1.54591959e-09] [ 4.94196875e-09 -3.74962352e-09 -1.54591959e-09] [-4.94196875e-09 3.74962352e-09 -1.54591959e-09] [ 3.74962352e-09 -4.94196875e-09 1.54591959e-09] [-3.74962352e-09 4.94196875e-09 1.54591959e-09] [-4.94196875e-09 -3.74962352e-09 1.54591959e-09] [ 4.94196875e-09 3.74962352e-09 1.54591959e-09]] stress = [3.60025961e-11 3.60025961e-11 2.00601821e-11 3.91438332e-27 6.82079862e-49 2.58165331e-64] energy per atom = -4.371449028796932 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0