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: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 ==== 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 16:37:06 -459.374045 1.682525 BFGS: 1 16:37:06 -459.860299 1.542961 BFGS: 2 16:37:06 -460.644366 1.279135 BFGS: 3 16:37:06 -461.254185 1.045314 BFGS: 4 16:37:06 -461.763139 0.845523 BFGS: 5 16:37:07 -462.210133 0.679971 BFGS: 6 16:37:07 -462.615434 0.698721 BFGS: 7 16:37:07 -462.988775 0.700049 BFGS: 8 16:37:07 -463.333827 0.670875 BFGS: 9 16:37:07 -463.650741 0.615364 BFGS: 10 16:37:07 -463.937651 0.538276 BFGS: 11 16:37:07 -464.191595 0.445007 BFGS: 12 16:37:07 -464.409218 0.343231 BFGS: 13 16:37:08 -464.587669 0.286103 BFGS: 14 16:37:08 -464.727082 0.259990 BFGS: 15 16:37:08 -464.808345 0.268490 BFGS: 16 16:37:08 -464.912549 0.266590 BFGS: 17 16:37:08 -464.978983 0.252706 BFGS: 18 16:37:08 -465.014150 0.238141 BFGS: 19 16:37:09 -465.038381 0.228105 BFGS: 20 16:37:09 -465.062708 0.221140 BFGS: 21 16:37:09 -465.083775 0.217966 BFGS: 22 16:37:10 -465.101208 0.216449 BFGS: 23 16:37:10 -465.116363 0.214243 BFGS: 24 16:37:10 -465.130778 0.210036 BFGS: 25 16:37:11 -465.145058 0.203593 BFGS: 26 16:37:11 -465.159425 0.195498 BFGS: 27 16:37:11 -465.175457 0.185834 BFGS: 28 16:37:11 -465.193812 0.175059 BFGS: 29 16:37:12 -465.212188 0.164491 BFGS: 30 16:37:12 -465.230156 0.153528 BFGS: 31 16:37:12 -465.246947 0.141792 BFGS: 32 16:37:13 -465.262047 0.129123 BFGS: 33 16:37:13 -465.275292 0.115486 BFGS: 34 16:37:13 -465.286842 0.100894 BFGS: 35 16:37:13 -465.297167 0.085358 BFGS: 36 16:37:13 -465.307000 0.086419 BFGS: 37 16:37:14 -465.317157 0.100539 BFGS: 38 16:37:14 -465.327417 0.099302 BFGS: 39 16:37:14 -465.334824 0.086968 BFGS: 40 16:37:14 -465.339653 0.059431 BFGS: 41 16:37:15 -465.342065 0.047251 BFGS: 42 16:37:15 -465.343973 0.048236 BFGS: 43 16:37:15 -465.345675 0.038227 BFGS: 44 16:37:15 -465.347043 0.030176 BFGS: 45 16:37:16 -465.347951 0.030789 BFGS: 46 16:37:16 -465.348541 0.031150 BFGS: 47 16:37:16 -465.348988 0.031296 BFGS: 48 16:37:16 -465.349411 0.031471 BFGS: 49 16:37:17 -465.349836 0.031894 BFGS: 50 16:37:17 -465.350206 0.032571 BFGS: 51 16:37:17 -465.350473 0.033185 BFGS: 52 16:37:17 -465.350661 0.033455 BFGS: 53 16:37:18 -465.350825 0.033336 BFGS: 54 16:37:18 -465.350996 0.032852 BFGS: 55 16:37:18 -465.351184 0.032093 BFGS: 56 16:37:18 -465.351394 0.031223 BFGS: 57 16:37:18 -465.351611 0.030441 BFGS: 58 16:37:19 -465.351809 0.029877 BFGS: 59 16:37:19 -465.351983 0.029432 BFGS: 60 16:37:19 -465.352173 0.028801 BFGS: 61 16:37:19 -465.352458 0.027521 BFGS: 62 16:37:19 -465.352948 0.026596 BFGS: 63 16:37:20 -465.353747 0.037611 BFGS: 64 16:37:20 -465.354760 0.042442 BFGS: 65 16:37:20 -465.355764 0.043192 BFGS: 66 16:37:20 -465.356747 0.039994 BFGS: 67 16:37:20 -465.357616 0.031127 BFGS: 68 16:37:21 -465.358110 0.021228 BFGS: 69 16:37:21 -465.358364 0.013099 BFGS: 70 16:37:21 -465.358474 0.007443 BFGS: 71 16:37:21 -465.358506 0.004098 BFGS: 72 16:37:21 -465.358522 0.003529 BFGS: 73 16:37:22 -465.358532 0.002939 BFGS: 74 16:37:22 -465.358539 0.002146 BFGS: 75 16:37:22 -465.358545 0.002282 BFGS: 76 16:37:22 -465.358549 0.001838 BFGS: 77 16:37:22 -465.358552 0.001471 BFGS: 78 16:37:22 -465.358553 0.001017 BFGS: 79 16:37:23 -465.358554 0.000629 BFGS: 80 16:37:23 -465.358554 0.000289 BFGS: 81 16:37:23 -465.358554 0.000190 BFGS: 82 16:37:23 -465.358554 0.000062 BFGS: 83 16:37:24 -465.358554 0.000020 BFGS: 84 16:37:24 -465.358554 0.000007 BFGS: 85 16:37:24 -465.358554 0.000004 BFGS: 86 16:37:24 -465.358554 0.000001 BFGS: 87 16:37:24 -465.358554 0.000001 BFGS: 88 16:37:25 -465.358554 0.000000 BFGS: 89 16:37:25 -465.358554 0.000000 BFGS: 90 16:37:25 -465.358554 0.000000 BFGS: 91 16:37:25 -465.358554 0.000000 BFGS: 92 16:37:25 -465.358554 0.000000 BFGS: 93 16:37:26 -465.358554 0.000000 BFGS: 94 16:37:26 -465.358554 0.000000 Minimization converged after 94 steps. Maximum force component: 8.001400503537122e-09 eV/Angstrom Maximum stress component: 6.077047129174972e-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 = [[0.00000000e+00 7.22315743e-34 2.38823087e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 1.96872634e-01 9.49432700e-01] [0.00000000e+00 8.03127366e-01 9.49432700e-01] [3.03127366e-01 5.00000000e-01 4.49432700e-01] [6.96872634e-01 5.00000000e-01 4.49432700e-01] [5.00000000e-01 6.96872634e-01 5.50567300e-01] [5.00000000e-01 3.03127366e-01 5.50567300e-01] [1.96872634e-01 7.80068108e-33 5.05672999e-02] [8.03127366e-01 2.87143613e-33 5.05672999e-02] [1.24056462e-32 2.01769313e-01 8.54018875e-01] [0.00000000e+00 7.98230687e-01 8.54018875e-01] [2.98230687e-01 5.00000000e-01 3.54018875e-01] [7.01769313e-01 5.00000000e-01 3.54018875e-01] [5.00000000e-01 7.01769313e-01 6.45981125e-01] [5.00000000e-01 2.98230687e-01 6.45981125e-01] [2.01769313e-01 1.13356807e-32 1.45981125e-01] [7.98230687e-01 0.00000000e+00 1.45981125e-01] [0.00000000e+00 3.81657669e-01 5.23466021e-01] [7.09442966e-33 6.18342331e-01 5.23466021e-01] [1.18342331e-01 5.00000000e-01 2.34660210e-02] [8.81657669e-01 5.00000000e-01 2.34660210e-02] [5.00000000e-01 8.81657669e-01 9.76533979e-01] [5.00000000e-01 1.18342331e-01 9.76533979e-01] [3.81657669e-01 0.00000000e+00 4.76533979e-01] [6.18342331e-01 9.04603498e-33 4.76533979e-01] [6.55425201e-33 2.42478744e-01 6.02376872e-01] [7.41536824e-33 7.57521256e-01 6.02376872e-01] [2.57521256e-01 5.00000000e-01 1.02376872e-01] [7.42478744e-01 5.00000000e-01 1.02376872e-01] [5.00000000e-01 7.42478744e-01 8.97623128e-01] [5.00000000e-01 2.57521256e-01 8.97623128e-01] [2.42478744e-01 0.00000000e+00 3.97623128e-01] [7.57521256e-01 3.07396367e-33 3.97623128e-01] [7.73612728e-33 3.82407368e-01 6.77839211e-01] [0.00000000e+00 6.17592632e-01 6.77839211e-01] [1.17592632e-01 5.00000000e-01 1.77839211e-01] [8.82407368e-01 5.00000000e-01 1.77839211e-01] [5.00000000e-01 8.82407368e-01 8.22160789e-01] [5.00000000e-01 1.17592632e-01 8.22160789e-01] [3.82407368e-01 2.86528117e-33 3.22160789e-01] [6.17592632e-01 0.00000000e+00 3.22160789e-01] [1.81666255e-01 3.13315607e-01 4.72243319e-01] [8.18333745e-01 6.86684393e-01 4.72243319e-01] [1.86684393e-01 6.81666255e-01 9.72243319e-01] [8.13315607e-01 3.18333745e-01 9.72243319e-01] [3.18333745e-01 8.13315607e-01 2.77566811e-02] [6.81666255e-01 1.86684393e-01 2.77566811e-02] [3.13315607e-01 1.81666255e-01 5.27756681e-01] [6.86684393e-01 8.18333745e-01 5.27756681e-01] [3.18333745e-01 1.86684393e-01 2.77566811e-02] [6.81666255e-01 8.13315607e-01 2.77566811e-02] [3.13315607e-01 8.18333745e-01 5.27756681e-01] [6.86684393e-01 1.81666255e-01 5.27756681e-01] [1.81666255e-01 6.86684393e-01 4.72243319e-01] [8.18333745e-01 3.13315607e-01 4.72243319e-01] [1.86684393e-01 3.18333745e-01 9.72243319e-01] [8.13315607e-01 6.81666255e-01 9.72243319e-01] [1.95113397e-01 1.17266643e-01 6.07583548e-01] [8.04886603e-01 8.82733357e-01 6.07583548e-01] [3.82733357e-01 6.95113397e-01 1.07583548e-01] [6.17266643e-01 3.04886603e-01 1.07583548e-01] [3.04886603e-01 6.17266643e-01 8.92416452e-01] [6.95113397e-01 3.82733357e-01 8.92416452e-01] [1.17266643e-01 1.95113397e-01 3.92416452e-01] [8.82733357e-01 8.04886603e-01 3.92416452e-01] [3.04886603e-01 3.82733357e-01 8.92416452e-01] [6.95113397e-01 6.17266643e-01 8.92416452e-01] [1.17266643e-01 8.04886603e-01 3.92416452e-01] [8.82733357e-01 1.95113397e-01 3.92416452e-01] [1.95113397e-01 8.82733357e-01 6.07583548e-01] [8.04886603e-01 1.17266643e-01 6.07583548e-01] [3.82733357e-01 3.04886603e-01 1.07583548e-01] [6.17266643e-01 6.95113397e-01 1.07583548e-01] [3.07867449e-01 2.19215537e-01 6.81349001e-01] [6.92132551e-01 7.80784463e-01 6.81349001e-01] [2.80784463e-01 8.07867449e-01 1.81349001e-01] [7.19215537e-01 1.92132551e-01 1.81349001e-01] [1.92132551e-01 7.19215537e-01 8.18650999e-01] [8.07867449e-01 2.80784463e-01 8.18650999e-01] [2.19215537e-01 3.07867449e-01 3.18650999e-01] [7.80784463e-01 6.92132551e-01 3.18650999e-01] [1.92132551e-01 2.80784463e-01 8.18650999e-01] [8.07867449e-01 7.19215537e-01 8.18650999e-01] [2.19215537e-01 6.92132551e-01 3.18650999e-01] [7.80784463e-01 3.07867449e-01 3.18650999e-01] [3.07867449e-01 7.80784463e-01 6.81349001e-01] [6.92132551e-01 2.19215537e-01 6.81349001e-01] [2.80784463e-01 1.92132551e-01 1.81349001e-01] [7.19215537e-01 8.07867449e-01 1.81349001e-01] [1.91824742e-01 3.83688376e-01 7.31014519e-01] [8.08175258e-01 6.16311624e-01 7.31014519e-01] [1.16311624e-01 6.91824742e-01 2.31014519e-01] [8.83688376e-01 3.08175258e-01 2.31014519e-01] [3.08175258e-01 8.83688376e-01 7.68985481e-01] [6.91824742e-01 1.16311624e-01 7.68985481e-01] [3.83688376e-01 1.91824742e-01 2.68985481e-01] [6.16311624e-01 8.08175258e-01 2.68985481e-01] [3.08175258e-01 1.16311624e-01 7.68985481e-01] [6.91824742e-01 8.83688376e-01 7.68985481e-01] [3.83688376e-01 8.08175258e-01 2.68985481e-01] [6.16311624e-01 1.91824742e-01 2.68985481e-01] [1.91824742e-01 6.16311624e-01 7.31014519e-01] [8.08175258e-01 3.83688376e-01 7.31014519e-01] [1.16311624e-01 3.08175258e-01 2.31014519e-01] [8.83688376e-01 6.91824742e-01 2.31014519e-01]] cellpar = Cell([[10.267257622879939, -1.4494301628470148e-37, 1.7956979647595906e-41], [-6.706747726467512e-37, 10.26725762287994, 2.0172119956618892e-19], [3.39886417603275e-39, 4.805538016818319e-19, 24.334453135476366]]) forces = [[ 5.53672529e-32 1.26553721e-31 2.48640575e-51] [ 1.65334096e-68 -2.53107442e-31 -4.97281150e-51] [ 3.68984604e-46 -5.64109832e-09 3.56865340e-09] [ 5.06214884e-31 5.64109832e-09 3.56865340e-09] [ 5.64109832e-09 7.04733305e-29 3.56865340e-09] [-5.64109832e-09 7.14857603e-29 3.56865340e-09] [ 3.67987715e-46 -5.64109832e-09 -3.56865340e-09] [-3.68984604e-46 5.64109832e-09 -3.56865340e-09] [-5.64109832e-09 -7.14857603e-29 -3.56865340e-09] [ 5.64109832e-09 -7.04733305e-29 -3.56865340e-09] [ 5.06214884e-31 -2.97435175e-09 1.32910704e-09] [ 7.59322326e-31 2.97435175e-09 1.32910704e-09] [ 2.97435175e-09 2.67532580e-29 1.32910704e-09] [-2.97435175e-09 2.62470431e-29 1.32910704e-09] [-1.26553721e-31 -2.97435175e-09 -1.32910704e-09] [-1.26553721e-31 2.97435175e-09 -1.32910704e-09] [-2.97435175e-09 -2.67532580e-29 -1.32910704e-09] [ 2.97435175e-09 -2.62470431e-29 -1.32910704e-09] [-1.26553721e-31 1.99945275e-09 -3.90778463e-10] [ 6.32768605e-31 -1.99945275e-09 -3.90778463e-10] [-1.99945275e-09 -7.71704524e-30 -3.90778463e-10] [ 1.99945275e-09 -7.71704524e-30 -3.90778463e-10] [-7.59322326e-31 1.99945275e-09 3.90778463e-10] [-2.53107442e-31 -1.99945275e-09 3.90778463e-10] [ 1.99945275e-09 7.71704524e-30 3.90778463e-10] [-1.99945275e-09 7.84359896e-30 3.90778463e-10] [ 5.06214884e-31 2.20430255e-09 -2.22819429e-09] [-2.02485954e-30 -2.20430255e-09 -2.22819429e-09] [-2.20430255e-09 -4.34958931e-29 -2.22819429e-09] [ 2.20430255e-09 -4.29896782e-29 -2.22819429e-09] [ 1.01242977e-30 2.20430255e-09 2.22819429e-09] [-1.01242977e-30 -2.20430255e-09 2.22819429e-09] [ 2.20430255e-09 4.34958931e-29 2.22819429e-09] [-2.20430255e-09 4.34958931e-29 2.22819429e-09] [-2.53107442e-31 -6.44012821e-09 7.31517219e-09] [ 2.53107442e-31 6.44012821e-09 7.31517219e-09] [ 6.44012821e-09 1.44459125e-28 7.31517219e-09] [-6.44012821e-09 1.44459125e-28 7.31517219e-09] [ 4.19658423e-46 -6.44012821e-09 -7.31517219e-09] [-1.01242977e-30 6.44012821e-09 -7.31517219e-09] [-6.44012821e-09 -1.44712232e-28 -7.31517219e-09] [ 6.44012821e-09 -1.44459125e-28 -7.31517219e-09] [-3.68792026e-09 -7.09730909e-10 -1.74012962e-09] [ 3.68792026e-09 7.09730909e-10 -1.74012962e-09] [ 7.09730909e-10 -3.68792026e-09 -1.74012962e-09] [-7.09730909e-10 3.68792026e-09 -1.74012962e-09] [ 3.68792026e-09 -7.09730909e-10 1.74012962e-09] [-3.68792026e-09 7.09730909e-10 1.74012962e-09] [-7.09730909e-10 -3.68792026e-09 1.74012962e-09] [ 7.09730909e-10 3.68792026e-09 1.74012962e-09] [ 3.68792026e-09 7.09730909e-10 1.74012962e-09] [-3.68792026e-09 -7.09730909e-10 1.74012962e-09] [-7.09730909e-10 3.68792026e-09 1.74012962e-09] [ 7.09730909e-10 -3.68792026e-09 1.74012962e-09] [-3.68792026e-09 7.09730909e-10 -1.74012962e-09] [ 3.68792026e-09 -7.09730909e-10 -1.74012962e-09] [ 7.09730909e-10 3.68792026e-09 -1.74012962e-09] [-7.09730909e-10 -3.68792026e-09 -1.74012962e-09] [ 1.65433829e-09 -3.89931775e-09 -6.25018700e-10] [-1.65433829e-09 3.89931775e-09 -6.25018700e-10] [ 3.89931775e-09 1.65433829e-09 -6.25018700e-10] [-3.89931775e-09 -1.65433829e-09 -6.25018700e-10] [-1.65433829e-09 -3.89931775e-09 6.25018700e-10] [ 1.65433829e-09 3.89931775e-09 6.25018700e-10] [-3.89931775e-09 1.65433829e-09 6.25018700e-10] [ 3.89931775e-09 -1.65433829e-09 6.25018700e-10] [-1.65433829e-09 3.89931775e-09 6.25018700e-10] [ 1.65433829e-09 -3.89931775e-09 6.25018700e-10] [-3.89931775e-09 -1.65433829e-09 6.25018700e-10] [ 3.89931775e-09 1.65433829e-09 6.25018700e-10] [ 1.65433829e-09 3.89931775e-09 -6.25018700e-10] [-1.65433829e-09 -3.89931775e-09 -6.25018700e-10] [ 3.89931775e-09 -1.65433829e-09 -6.25018700e-10] [-3.89931775e-09 1.65433829e-09 -6.25018700e-10] [-2.32808942e-09 -2.41960147e-09 5.70118893e-09] [ 2.32808942e-09 2.41960147e-09 5.70118893e-09] [ 2.41960147e-09 -2.32808942e-09 5.70118893e-09] [-2.41960147e-09 2.32808942e-09 5.70118893e-09] [ 2.32808942e-09 -2.41960147e-09 -5.70118893e-09] [-2.32808942e-09 2.41960147e-09 -5.70118893e-09] [-2.41960147e-09 -2.32808942e-09 -5.70118893e-09] [ 2.41960147e-09 2.32808942e-09 -5.70118893e-09] [ 2.32808942e-09 2.41960147e-09 -5.70118893e-09] [-2.32808942e-09 -2.41960147e-09 -5.70118893e-09] [-2.41960147e-09 2.32808942e-09 -5.70118893e-09] [ 2.41960147e-09 -2.32808942e-09 -5.70118893e-09] [-2.32808942e-09 2.41960147e-09 5.70118893e-09] [ 2.32808942e-09 -2.41960147e-09 5.70118893e-09] [ 2.41960147e-09 2.32808942e-09 5.70118893e-09] [-2.41960147e-09 -2.32808942e-09 5.70118893e-09] [-4.22923886e-09 -8.00140050e-09 -4.68154392e-10] [ 4.22923886e-09 8.00140050e-09 -4.68154392e-10] [ 8.00140050e-09 -4.22923886e-09 -4.68154392e-10] [-8.00140050e-09 4.22923886e-09 -4.68154392e-10] [ 4.22923886e-09 -8.00140050e-09 4.68154392e-10] [-4.22923886e-09 8.00140050e-09 4.68154392e-10] [-8.00140050e-09 -4.22923886e-09 4.68154392e-10] [ 8.00140050e-09 4.22923886e-09 4.68154392e-10] [ 4.22923886e-09 8.00140050e-09 4.68154392e-10] [-4.22923886e-09 -8.00140050e-09 4.68154392e-10] [-8.00140050e-09 4.22923886e-09 4.68154392e-10] [ 8.00140050e-09 -4.22923886e-09 4.68154392e-10] [-4.22923886e-09 8.00140050e-09 -4.68154392e-10] [ 4.22923886e-09 -8.00140050e-09 -4.68154392e-10] [ 8.00140050e-09 4.22923886e-09 -4.68154392e-10] [-8.00140050e-09 -4.22923886e-09 -4.68154392e-10]] stress = [-2.63350301e-11 -2.63350301e-11 6.07704713e-11 0.00000000e+00 -3.94670255e-34 3.18993964e-64] energy per atom = -4.390175037067877 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0