element(s): ['Si'] AFLOW prototype label: A_oC92_63_ce2f2g3h Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.8175', '0.76472127', '0.59618255', '0.14451121', '0.3989819', '0.75155355', '0.56020189', '0.57865634', '0.63103039', '0.61588756', '0.5449893', '0.92923425', '0.87216844', '0.11899988', '0.78738309', '0.44063684', '0.17613844', '0.62454305', '0.37329271', '0.3077052', '0.58172809', '0.44099105'] model name: Tersoff_LAMMPS_Tersoff_1989_SiGe__MO_350526375143_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.14451121 0.25 ] [0.3989819 0. 0. ] [0. 0.75155355 0.56020189] [0. 0.57865634 0.63103039] [0.11588756 0.0449893 0.25 ] [0.42923425 0.37216844 0.25 ] [0.61899988 0.28738309 0.44063684] [0.67613844 0.12454305 0.37329271] [0.8077052 0.08172809 0.44099105]] spacegroup = 63 cell = [[16.8175, 0, 0], [0, 12.8607, 0], [0, 0, 10.0263]] ========================================= Step Time Energy fmax BFGS: 0 15:35:20 -416.775084 0.496905 BFGS: 1 15:35:21 -416.825154 0.298246 BFGS: 2 15:35:21 -416.864111 0.244136 BFGS: 3 15:35:21 -416.870528 0.241479 BFGS: 4 15:35:22 -416.898516 0.228765 BFGS: 5 15:35:22 -416.909605 0.223057 BFGS: 6 15:35:22 -416.922829 0.214795 BFGS: 7 15:35:23 -416.936787 0.205981 BFGS: 8 15:35:23 -416.955697 0.200743 BFGS: 9 15:35:23 -416.974423 0.175388 BFGS: 10 15:35:23 -416.992970 0.156715 BFGS: 11 15:35:24 -417.010764 0.150655 BFGS: 12 15:35:24 -417.027808 0.157742 BFGS: 13 15:35:24 -417.044405 0.155192 BFGS: 14 15:35:24 -417.060630 0.143500 BFGS: 15 15:35:25 -417.076155 0.146202 BFGS: 16 15:35:25 -417.090214 0.140161 BFGS: 17 15:35:25 -417.101522 0.108401 BFGS: 18 15:35:25 -417.107510 0.046942 BFGS: 19 15:35:25 -417.108893 0.039864 BFGS: 20 15:35:26 -417.110252 0.023235 BFGS: 21 15:35:26 -417.110569 0.019214 BFGS: 22 15:35:26 -417.110946 0.013572 BFGS: 23 15:35:26 -417.111190 0.014665 BFGS: 24 15:35:26 -417.111433 0.017283 BFGS: 25 15:35:27 -417.111652 0.016381 BFGS: 26 15:35:27 -417.111855 0.013145 BFGS: 27 15:35:27 -417.111996 0.010351 BFGS: 28 15:35:27 -417.112100 0.008982 BFGS: 29 15:35:28 -417.112187 0.009174 BFGS: 30 15:35:28 -417.112254 0.008543 BFGS: 31 15:35:28 -417.112290 0.008713 BFGS: 32 15:35:28 -417.112309 0.009410 BFGS: 33 15:35:29 -417.112329 0.009928 BFGS: 34 15:35:29 -417.112353 0.010090 BFGS: 35 15:35:29 -417.112375 0.009627 BFGS: 36 15:35:29 -417.112390 0.008812 BFGS: 37 15:35:29 -417.112400 0.008100 BFGS: 38 15:35:30 -417.112411 0.007534 BFGS: 39 15:35:30 -417.112426 0.007145 BFGS: 40 15:35:30 -417.112444 0.007019 BFGS: 41 15:35:30 -417.112469 0.007137 BFGS: 42 15:35:31 -417.112502 0.007341 BFGS: 43 15:35:31 -417.112547 0.007348 BFGS: 44 15:35:31 -417.112603 0.007771 BFGS: 45 15:35:31 -417.112665 0.007432 BFGS: 46 15:35:31 -417.112723 0.006618 BFGS: 47 15:35:32 -417.112767 0.005141 BFGS: 48 15:35:32 -417.112798 0.005795 BFGS: 49 15:35:32 -417.112825 0.005976 BFGS: 50 15:35:32 -417.112854 0.004635 BFGS: 51 15:35:32 -417.112882 0.005277 BFGS: 52 15:35:33 -417.112902 0.003515 BFGS: 53 15:35:33 -417.112912 0.002275 BFGS: 54 15:35:33 -417.112918 0.002563 BFGS: 55 15:35:33 -417.112925 0.002836 BFGS: 56 15:35:34 -417.112933 0.003264 BFGS: 57 15:35:34 -417.112939 0.002384 BFGS: 58 15:35:34 -417.112943 0.001397 BFGS: 59 15:35:34 -417.112945 0.000779 BFGS: 60 15:35:34 -417.112945 0.000283 BFGS: 61 15:35:35 -417.112945 0.000144 BFGS: 62 15:35:35 -417.112946 0.000125 BFGS: 63 15:35:35 -417.112946 0.000123 BFGS: 64 15:35:35 -417.112946 0.000118 BFGS: 65 15:35:35 -417.112946 0.000113 BFGS: 66 15:35:35 -417.112946 0.000108 BFGS: 67 15:35:36 -417.112946 0.000101 BFGS: 68 15:35:36 -417.112946 0.000091 BFGS: 69 15:35:36 -417.112946 0.000102 BFGS: 70 15:35:36 -417.112946 0.000114 BFGS: 71 15:35:36 -417.112946 0.000125 BFGS: 72 15:35:36 -417.112946 0.000102 BFGS: 73 15:35:37 -417.112946 0.000077 BFGS: 74 15:35:37 -417.112946 0.000048 BFGS: 75 15:35:37 -417.112946 0.000031 BFGS: 76 15:35:37 -417.112946 0.000018 BFGS: 77 15:35:37 -417.112946 0.000007 BFGS: 78 15:35:37 -417.112946 0.000003 BFGS: 79 15:35:38 -417.112946 0.000001 BFGS: 80 15:35:38 -417.112946 0.000000 BFGS: 81 15:35:38 -417.112946 0.000000 BFGS: 82 15:35:38 -417.112946 0.000000 BFGS: 83 15:35:38 -417.112946 0.000000 BFGS: 84 15:35:38 -417.112946 0.000000 BFGS: 85 15:35:39 -417.112946 0.000000 BFGS: 86 15:35:39 -417.112946 0.000000 Minimization converged after 86 steps. Maximum force component: 7.328001677686658e-09 eV/Angstrom Maximum stress component: 4.603412588757161e-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'] basis = [[2.44980371e-35 1.44720604e-01 2.50000000e-01] [0.00000000e+00 8.55279396e-01 7.50000000e-01] [5.00000000e-01 6.44720604e-01 2.50000000e-01] [5.00000000e-01 3.55279396e-01 7.50000000e-01] [3.96859321e-01 1.38122874e-16 1.06997810e-36] [6.03140679e-01 1.38122874e-16 5.00000000e-01] [8.96859321e-01 5.00000000e-01 1.94174377e-36] [1.03140679e-01 5.00000000e-01 5.00000000e-01] [6.03140679e-01 1.38122874e-16 1.18527515e-36] [3.96859321e-01 1.38122874e-16 5.00000000e-01] [1.03140679e-01 5.00000000e-01 0.00000000e+00] [8.96859321e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 7.51865250e-01 5.59726500e-01] [6.54974480e-37 2.48134750e-01 5.97264998e-02] [4.59976149e-37 7.51865250e-01 9.40273500e-01] [0.00000000e+00 2.48134750e-01 4.40273500e-01] [5.00000000e-01 2.51865250e-01 5.59726500e-01] [5.00000000e-01 7.48134750e-01 5.97264998e-02] [5.00000000e-01 2.51865250e-01 9.40273500e-01] [5.00000000e-01 7.48134750e-01 4.40273500e-01] [5.52832770e-37 5.78831219e-01 6.31977644e-01] [0.00000000e+00 4.21168781e-01 1.31977644e-01] [0.00000000e+00 5.78831219e-01 8.68022356e-01] [1.25551483e-37 4.21168781e-01 3.68022356e-01] [5.00000000e-01 7.88312190e-02 6.31977644e-01] [5.00000000e-01 9.21168781e-01 1.31977644e-01] [5.00000000e-01 7.88312190e-02 8.68022356e-01] [5.00000000e-01 9.21168781e-01 3.68022356e-01] [1.15918227e-01 4.48994453e-02 2.50000000e-01] [8.84081773e-01 9.55100555e-01 7.50000000e-01] [8.84081773e-01 4.48994453e-02 2.50000000e-01] [1.15918227e-01 9.55100555e-01 7.50000000e-01] [6.15918227e-01 5.44899445e-01 2.50000000e-01] [3.84081773e-01 4.55100555e-01 7.50000000e-01] [3.84081773e-01 5.44899445e-01 2.50000000e-01] [6.15918227e-01 4.55100555e-01 7.50000000e-01] [4.29563105e-01 3.72298801e-01 2.50000000e-01] [5.70436895e-01 6.27701199e-01 7.50000000e-01] [5.70436895e-01 3.72298801e-01 2.50000000e-01] [4.29563105e-01 6.27701199e-01 7.50000000e-01] [9.29563105e-01 8.72298801e-01 2.50000000e-01] [7.04368952e-02 1.27701199e-01 7.50000000e-01] [7.04368952e-02 8.72298801e-01 2.50000000e-01] [9.29563105e-01 1.27701199e-01 7.50000000e-01] [6.19078860e-01 2.87118275e-01 4.40365191e-01] [3.80921140e-01 7.12881725e-01 9.40365191e-01] [3.80921140e-01 2.87118275e-01 5.96348086e-02] [6.19078860e-01 7.12881725e-01 5.59634809e-01] [1.19078860e-01 7.87118275e-01 4.40365191e-01] [8.80921140e-01 2.12881725e-01 9.40365191e-01] [8.80921140e-01 7.87118275e-01 5.96348086e-02] [1.19078860e-01 2.12881725e-01 5.59634809e-01] [3.80921140e-01 7.12881725e-01 5.59634809e-01] [6.19078860e-01 2.87118275e-01 5.96348086e-02] [6.19078860e-01 7.12881725e-01 9.40365191e-01] [3.80921140e-01 2.87118275e-01 4.40365191e-01] [8.80921140e-01 2.12881725e-01 5.59634809e-01] [1.19078860e-01 7.87118275e-01 5.96348086e-02] [1.19078860e-01 2.12881725e-01 9.40365191e-01] [8.80921140e-01 7.87118275e-01 4.40365191e-01] [6.77016786e-01 1.24983541e-01 3.72479952e-01] [3.22983214e-01 8.75016459e-01 8.72479952e-01] [3.22983214e-01 1.24983541e-01 1.27520048e-01] [6.77016786e-01 8.75016459e-01 6.27520048e-01] [1.77016786e-01 6.24983541e-01 3.72479952e-01] [8.22983214e-01 3.75016459e-01 8.72479952e-01] [8.22983214e-01 6.24983541e-01 1.27520048e-01] [1.77016786e-01 3.75016459e-01 6.27520048e-01] [3.22983214e-01 8.75016459e-01 6.27520048e-01] [6.77016786e-01 1.24983541e-01 1.27520048e-01] [6.77016786e-01 8.75016459e-01 8.72479952e-01] [3.22983214e-01 1.24983541e-01 3.72479952e-01] [8.22983214e-01 3.75016459e-01 6.27520048e-01] [1.77016786e-01 6.24983541e-01 1.27520048e-01] [1.77016786e-01 3.75016459e-01 8.72479952e-01] [8.22983214e-01 6.24983541e-01 3.72479952e-01] [8.08078475e-01 8.20355725e-02 4.41718670e-01] [1.91921525e-01 9.17964428e-01 9.41718670e-01] [1.91921525e-01 8.20355725e-02 5.82813305e-02] [8.08078475e-01 9.17964428e-01 5.58281330e-01] [3.08078475e-01 5.82035572e-01 4.41718670e-01] [6.91921525e-01 4.17964428e-01 9.41718670e-01] [6.91921525e-01 5.82035572e-01 5.82813305e-02] [3.08078475e-01 4.17964428e-01 5.58281330e-01] [1.91921525e-01 9.17964428e-01 5.58281330e-01] [8.08078475e-01 8.20355725e-02 5.82813305e-02] [8.08078475e-01 9.17964428e-01 9.41718670e-01] [1.91921525e-01 8.20355725e-02 4.41718670e-01] [6.91921525e-01 4.17964428e-01 5.58281330e-01] [3.08078475e-01 5.82035572e-01 5.82813305e-02] [3.08078475e-01 4.17964428e-01 9.41718670e-01] [6.91921525e-01 5.82035572e-01 4.41718670e-01]] cellpar = Cell([[16.71868644060366, 2.770419346329687e-37, 0.0], [2.0584700945608037e-37, 12.766557214259185, 0.0], [0.0, 0.0, 9.944301194927313]]) forces = [[ 6.38475174e-47 3.95979998e-09 0.00000000e+00] [-6.38475174e-47 -3.95979998e-09 0.00000000e+00] [ 6.38475174e-47 3.95979998e-09 0.00000000e+00] [-6.38475174e-47 -3.95979998e-09 2.45145951e-31] [-1.34147499e-10 6.29439868e-31 4.90291903e-31] [ 1.34147499e-10 2.22293078e-48 0.00000000e+00] [-1.34147499e-10 4.72079901e-31 -2.45145951e-31] [ 1.34147499e-10 -6.29439868e-31 0.00000000e+00] [ 1.34147499e-10 6.29439868e-31 4.90291903e-31] [-1.34147499e-10 1.25887974e-30 -9.80583805e-31] [ 1.34147499e-10 7.86799834e-31 1.22572976e-30] [-1.34147499e-10 1.25887974e-30 -9.80583805e-31] [ 8.24294882e-31 -2.45399606e-09 4.45214634e-09] [-8.24294882e-31 2.45399606e-09 4.45214634e-09] [-3.95680481e-47 -2.45399606e-09 -4.45214634e-09] [ 3.95680481e-47 2.45399606e-09 -4.45214634e-09] [ 8.24294882e-31 -2.45399606e-09 4.45214634e-09] [-8.24294882e-31 2.45399606e-09 4.45214634e-09] [-3.95680481e-47 -2.45399606e-09 -4.45214634e-09] [ 3.95680481e-47 2.45399606e-09 -4.45214634e-09] [-1.54555290e-31 3.87087072e-09 6.70229101e-10] [-2.31832936e-31 -3.87087072e-09 6.70229101e-10] [-1.03036860e-31 3.87087072e-09 -6.70229101e-10] [-6.43980377e-32 -3.87087072e-09 -6.70229101e-10] [ 6.24136288e-47 3.87087072e-09 6.70229101e-10] [-4.12147441e-31 -3.87087072e-09 6.70229101e-10] [ 6.24136288e-47 3.87087072e-09 -6.70229101e-10] [-6.24136288e-47 -3.87087072e-09 -6.70229101e-10] [ 9.50705534e-11 9.00986147e-10 -9.80583805e-31] [-9.50705534e-11 -9.00986147e-10 8.73332452e-31] [-9.50705534e-11 9.00986147e-10 -9.80583805e-31] [ 9.50705534e-11 -9.00986147e-10 1.04570070e-30] [ 9.50705534e-11 9.00986147e-10 -9.80583805e-31] [-9.50705534e-11 -9.00986147e-10 9.80583805e-31] [-9.50705534e-11 9.00986147e-10 -9.80583805e-31] [ 9.50705534e-11 -9.00986147e-10 9.80583805e-31] [ 7.32800168e-09 3.21940569e-10 1.96116761e-30] [-7.32800168e-09 -3.21940569e-10 -1.22572976e-31] [-7.32800168e-09 3.21940569e-10 1.96116761e-30] [ 7.32800168e-09 -3.21940569e-10 -1.47087571e-30] [ 7.32800168e-09 3.21940569e-10 9.80583805e-31] [-7.32800168e-09 -3.21940569e-10 -4.90291903e-31] [-7.32800168e-09 3.21940569e-10 9.80583805e-31] [ 7.32800168e-09 -3.21940569e-10 9.80583805e-31] [ 1.97449992e-09 -1.71324479e-09 2.02132757e-10] [-1.97449992e-09 1.71324479e-09 2.02132757e-10] [-1.97449992e-09 -1.71324479e-09 -2.02132757e-10] [ 1.97449992e-09 1.71324479e-09 -2.02132757e-10] [ 1.97449992e-09 -1.71324479e-09 2.02132757e-10] [-1.97449992e-09 1.71324479e-09 2.02132757e-10] [-1.97449992e-09 -1.71324479e-09 -2.02132757e-10] [ 1.97449992e-09 1.71324479e-09 -2.02132757e-10] [-1.97449992e-09 1.71324479e-09 -2.02132757e-10] [ 1.97449992e-09 -1.71324479e-09 -2.02132757e-10] [ 1.97449992e-09 1.71324479e-09 2.02132757e-10] [-1.97449992e-09 -1.71324479e-09 2.02132757e-10] [-1.97449992e-09 1.71324479e-09 -2.02132757e-10] [ 1.97449992e-09 -1.71324479e-09 -2.02132757e-10] [ 1.97449992e-09 1.71324479e-09 2.02132757e-10] [-1.97449992e-09 -1.71324479e-09 2.02132757e-10] [ 3.38691357e-09 3.02476824e-10 3.30404274e-09] [-3.38691357e-09 -3.02476824e-10 3.30404274e-09] [-3.38691357e-09 3.02476824e-10 -3.30404274e-09] [ 3.38691357e-09 -3.02476824e-10 -3.30404274e-09] [ 3.38691357e-09 3.02476824e-10 3.30404274e-09] [-3.38691357e-09 -3.02476824e-10 3.30404274e-09] [-3.38691357e-09 3.02476824e-10 -3.30404274e-09] [ 3.38691357e-09 -3.02476824e-10 -3.30404274e-09] [-3.38691357e-09 -3.02476824e-10 -3.30404274e-09] [ 3.38691357e-09 3.02476824e-10 -3.30404274e-09] [ 3.38691357e-09 -3.02476824e-10 3.30404274e-09] [-3.38691357e-09 3.02476824e-10 3.30404274e-09] [-3.38691357e-09 -3.02476824e-10 -3.30404274e-09] [ 3.38691357e-09 3.02476824e-10 -3.30404274e-09] [ 3.38691357e-09 -3.02476824e-10 3.30404274e-09] [-3.38691357e-09 3.02476824e-10 3.30404274e-09] [-4.43587107e-09 2.82586730e-09 -2.25567178e-09] [ 4.43587107e-09 -2.82586730e-09 -2.25567178e-09] [ 4.43587107e-09 2.82586730e-09 2.25567178e-09] [-4.43587107e-09 -2.82586730e-09 2.25567178e-09] [-4.43587107e-09 2.82586730e-09 -2.25567178e-09] [ 4.43587107e-09 -2.82586730e-09 -2.25567178e-09] [ 4.43587107e-09 2.82586730e-09 2.25567178e-09] [-4.43587107e-09 -2.82586730e-09 2.25567178e-09] [ 4.43587107e-09 -2.82586730e-09 2.25567178e-09] [-4.43587107e-09 2.82586730e-09 2.25567178e-09] [-4.43587107e-09 -2.82586730e-09 -2.25567178e-09] [ 4.43587107e-09 2.82586730e-09 -2.25567178e-09] [ 4.43587107e-09 -2.82586730e-09 2.25567178e-09] [-4.43587107e-09 2.82586730e-09 2.25567178e-09] [-4.43587107e-09 -2.82586730e-09 -2.25567178e-09] [ 4.43587107e-09 2.82586730e-09 -2.25567178e-09]] stress = [ 4.02443702e-11 4.60341259e-11 -3.10207747e-11 0.00000000e+00 0.00000000e+00 9.23984091e-34] energy per atom = -4.533836365202245 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0