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 06:18:36 -459.374045 1.682525 BFGS: 1 06:18:37 -459.860299 1.542961 BFGS: 2 06:18:38 -460.644366 1.279135 BFGS: 3 06:18:39 -461.254185 1.045314 BFGS: 4 06:18:40 -461.763139 0.845523 BFGS: 5 06:18:41 -462.210133 0.679971 BFGS: 6 06:18:42 -462.615434 0.698721 BFGS: 7 06:18:43 -462.988775 0.700049 BFGS: 8 06:18:44 -463.333827 0.670875 BFGS: 9 06:18:45 -463.650741 0.615364 BFGS: 10 06:18:46 -463.937651 0.538276 BFGS: 11 06:18:47 -464.191595 0.445007 BFGS: 12 06:18:48 -464.409218 0.343231 BFGS: 13 06:18:49 -464.587669 0.286103 BFGS: 14 06:18:50 -464.727082 0.259990 BFGS: 15 06:18:52 -464.808345 0.268490 BFGS: 16 06:18:53 -464.912549 0.266590 BFGS: 17 06:18:54 -464.978983 0.252706 BFGS: 18 06:18:55 -465.014150 0.238141 BFGS: 19 06:18:56 -465.038381 0.228105 BFGS: 20 06:18:57 -465.062708 0.221140 BFGS: 21 06:18:58 -465.083775 0.217966 BFGS: 22 06:18:59 -465.101208 0.216449 BFGS: 23 06:19:01 -465.116363 0.214243 BFGS: 24 06:19:02 -465.130778 0.210036 BFGS: 25 06:19:03 -465.145058 0.203593 BFGS: 26 06:19:04 -465.159425 0.195498 BFGS: 27 06:19:05 -465.175457 0.185834 BFGS: 28 06:19:07 -465.193812 0.175059 BFGS: 29 06:19:08 -465.212188 0.164491 BFGS: 30 06:19:09 -465.230156 0.153528 BFGS: 31 06:19:10 -465.246947 0.141792 BFGS: 32 06:19:11 -465.262047 0.129123 BFGS: 33 06:19:13 -465.275292 0.115486 BFGS: 34 06:19:14 -465.286842 0.100894 BFGS: 35 06:19:15 -465.297167 0.085358 BFGS: 36 06:19:16 -465.307000 0.086419 BFGS: 37 06:19:18 -465.317157 0.100539 BFGS: 38 06:19:19 -465.327417 0.099302 BFGS: 39 06:19:20 -465.334824 0.086968 BFGS: 40 06:19:21 -465.339653 0.059431 BFGS: 41 06:19:23 -465.342065 0.047251 BFGS: 42 06:19:24 -465.343973 0.048236 BFGS: 43 06:19:25 -465.345675 0.038227 BFGS: 44 06:19:26 -465.347043 0.030176 BFGS: 45 06:19:28 -465.347951 0.030789 BFGS: 46 06:19:29 -465.348541 0.031150 BFGS: 47 06:19:30 -465.348988 0.031296 BFGS: 48 06:19:31 -465.349411 0.031471 BFGS: 49 06:19:32 -465.349836 0.031894 BFGS: 50 06:19:33 -465.350206 0.032571 BFGS: 51 06:19:34 -465.350473 0.033185 BFGS: 52 06:19:35 -465.350661 0.033455 BFGS: 53 06:19:36 -465.350825 0.033336 BFGS: 54 06:19:37 -465.350996 0.032852 BFGS: 55 06:19:39 -465.351184 0.032093 BFGS: 56 06:19:40 -465.351394 0.031223 BFGS: 57 06:19:41 -465.351611 0.030441 BFGS: 58 06:19:42 -465.351809 0.029877 BFGS: 59 06:19:43 -465.351983 0.029432 BFGS: 60 06:19:44 -465.352173 0.028801 BFGS: 61 06:19:45 -465.352458 0.027521 BFGS: 62 06:19:46 -465.352948 0.026596 BFGS: 63 06:19:47 -465.353747 0.037611 BFGS: 64 06:19:48 -465.354760 0.042442 BFGS: 65 06:19:49 -465.355764 0.043192 BFGS: 66 06:19:50 -465.356747 0.039994 BFGS: 67 06:19:51 -465.357616 0.031127 BFGS: 68 06:19:52 -465.358110 0.021228 BFGS: 69 06:19:54 -465.358364 0.013099 BFGS: 70 06:19:55 -465.358474 0.007443 BFGS: 71 06:19:56 -465.358506 0.004098 BFGS: 72 06:19:57 -465.358522 0.003529 BFGS: 73 06:19:58 -465.358532 0.002939 BFGS: 74 06:19:59 -465.358539 0.002146 BFGS: 75 06:20:01 -465.358545 0.002282 BFGS: 76 06:20:02 -465.358549 0.001838 BFGS: 77 06:20:03 -465.358552 0.001471 BFGS: 78 06:20:04 -465.358553 0.001017 BFGS: 79 06:20:05 -465.358554 0.000629 BFGS: 80 06:20:06 -465.358554 0.000289 BFGS: 81 06:20:07 -465.358554 0.000190 BFGS: 82 06:20:08 -465.358554 0.000062 BFGS: 83 06:20:09 -465.358554 0.000020 BFGS: 84 06:20:10 -465.358554 0.000007 BFGS: 85 06:20:11 -465.358554 0.000004 BFGS: 86 06:20:13 -465.358554 0.000001 BFGS: 87 06:20:14 -465.358554 0.000001 BFGS: 88 06:20:15 -465.358554 0.000000 BFGS: 89 06:20:16 -465.358554 0.000000 BFGS: 90 06:20:17 -465.358554 0.000000 BFGS: 91 06:20:18 -465.358554 0.000000 BFGS: 92 06:20:19 -465.358554 0.000000 BFGS: 93 06:20:20 -465.358554 0.000000 BFGS: 94 06:20:21 -465.358554 0.000000 Minimization converged after 94 steps. Maximum force component: 8.001394335944644e-09 eV/Angstrom Maximum stress component: 6.076985447588711e-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 2.25672202e-54 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.03879085e-32 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 0.00000000e+00 5.05672999e-02] [8.03127366e-01 1.18548957e-33 5.05672999e-02] [5.44922648e-33 2.01769313e-01 8.54018875e-01] [1.10648837e-32 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 0.00000000e+00 1.45981125e-01] [7.98230687e-01 0.00000000e+00 1.45981125e-01] [3.77296858e-33 3.81657669e-01 5.23466021e-01] [8.42825075e-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 2.33126498e-33 4.76533979e-01] [6.18342331e-01 0.00000000e+00 4.76533979e-01] [3.31329837e-33 2.42478744e-01 6.02376872e-01] [3.18671505e-34 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 3.87293631e-33 3.97623128e-01] [0.00000000e+00 3.82407368e-01 6.77839211e-01] [5.04717445e-33 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 9.10465366e-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([[10.267257622879937, 1.383904720250268e-36, 4.432254282752607e-40], [1.2959440494563285e-36, 10.267257622879931, -2.080854451620701e-20], [8.52528130996779e-38, -7.602913739174918e-20, 24.334453135476362]]) forces = [[ 6.38949747e-68 5.06214884e-31 -1.02594045e-51] [-8.36523021e-68 -6.96045465e-31 1.19978117e-30] [-5.06214884e-31 -5.64110009e-09 3.56862680e-09] [ 7.24527835e-46 5.64110009e-09 3.56862680e-09] [ 5.64110009e-09 -1.14027156e-29 3.56862680e-09] [-5.64110009e-09 -1.08965007e-29 3.56862680e-09] [-7.24527835e-46 -5.64110009e-09 -3.56862680e-09] [-7.59322326e-31 5.64110009e-09 -3.56862680e-09] [-5.64110009e-09 1.11496082e-29 -3.56862680e-09] [ 5.64110009e-09 1.06433933e-29 -3.56862680e-09] [ 1.89830581e-31 -2.97437288e-09 1.32914640e-09] [ 3.80084975e-46 2.97437288e-09 1.32914640e-09] [ 2.97437288e-09 -4.15270703e-30 1.32914640e-09] [-2.97437288e-09 -4.15270703e-30 1.32914640e-09] [ 5.06214884e-31 -2.97437288e-09 -1.32914640e-09] [-2.53107442e-31 2.97437288e-09 -1.32914640e-09] [-2.97437288e-09 4.15270703e-30 -1.32914640e-09] [ 2.97437288e-09 4.64310270e-30 -1.32914640e-09] [ 2.51005168e-46 1.99946151e-09 -3.90755688e-10] [-2.53107442e-31 -1.99946151e-09 -3.90755688e-10] [-1.99946151e-09 1.09430042e-30 -3.90755688e-10] [ 1.99946151e-09 1.60051531e-30 -3.90755688e-10] [-2.53107442e-31 1.99946151e-09 3.90755688e-10] [-2.51005168e-46 -1.99946151e-09 3.90755688e-10] [ 1.99946151e-09 -1.44232315e-30 3.90755688e-10] [-1.99946151e-09 -1.60051531e-30 3.90755688e-10] [-6.32768605e-31 2.20430405e-09 -2.22820497e-09] [-6.32768605e-31 -2.20430405e-09 -2.22820497e-09] [-2.20430405e-09 6.96167286e-30 -2.22820497e-09] [ 2.20430405e-09 6.96167286e-30 -2.22820497e-09] [-1.51864465e-30 2.20430405e-09 2.22820497e-09] [-5.06214884e-31 -2.20430405e-09 2.22820497e-09] [ 2.20430405e-09 -6.96167286e-30 2.22820497e-09] [-2.20430405e-09 -6.96167286e-30 2.22820497e-09] [-1.26553721e-30 -6.44012918e-09 7.31516629e-09] [-5.06214884e-31 6.44012918e-09 7.31516629e-09] [ 6.44012918e-09 -2.23488614e-29 7.31516629e-09] [-6.44012918e-09 -2.28550763e-29 7.31516629e-09] [-8.38507675e-46 -6.44012918e-09 -7.31516629e-09] [ 5.06214884e-31 6.44012918e-09 -7.31516629e-09] [-6.44012918e-09 2.33612912e-29 -7.31516629e-09] [ 6.44012918e-09 2.28550763e-29 -7.31516629e-09] [-3.68791490e-09 -7.09719201e-10 -1.74015269e-09] [ 3.68791490e-09 7.09719201e-10 -1.74015269e-09] [ 7.09719201e-10 -3.68791490e-09 -1.74015269e-09] [-7.09719201e-10 3.68791490e-09 -1.74015269e-09] [ 3.68791490e-09 -7.09719201e-10 1.74015269e-09] [-3.68791490e-09 7.09719201e-10 1.74015269e-09] [-7.09719201e-10 -3.68791490e-09 1.74015269e-09] [ 7.09719201e-10 3.68791490e-09 1.74015269e-09] [ 3.68791490e-09 7.09719201e-10 1.74015269e-09] [-3.68791490e-09 -7.09719201e-10 1.74015269e-09] [-7.09719201e-10 3.68791490e-09 1.74015269e-09] [ 7.09719201e-10 -3.68791490e-09 1.74015269e-09] [-3.68791490e-09 7.09719201e-10 -1.74015269e-09] [ 3.68791490e-09 -7.09719201e-10 -1.74015269e-09] [ 7.09719201e-10 3.68791490e-09 -1.74015269e-09] [-7.09719201e-10 -3.68791490e-09 -1.74015269e-09] [ 1.65433614e-09 -3.89932918e-09 -6.25021686e-10] [-1.65433614e-09 3.89932918e-09 -6.25021686e-10] [ 3.89932918e-09 1.65433614e-09 -6.25021686e-10] [-3.89932918e-09 -1.65433614e-09 -6.25021686e-10] [-1.65433614e-09 -3.89932918e-09 6.25021686e-10] [ 1.65433614e-09 3.89932918e-09 6.25021686e-10] [-3.89932918e-09 1.65433614e-09 6.25021686e-10] [ 3.89932918e-09 -1.65433614e-09 6.25021686e-10] [-1.65433614e-09 3.89932918e-09 6.25021686e-10] [ 1.65433614e-09 -3.89932918e-09 6.25021686e-10] [-3.89932918e-09 -1.65433614e-09 6.25021686e-10] [ 3.89932918e-09 1.65433614e-09 6.25021686e-10] [ 1.65433614e-09 3.89932918e-09 -6.25021686e-10] [-1.65433614e-09 -3.89932918e-09 -6.25021686e-10] [ 3.89932918e-09 -1.65433614e-09 -6.25021686e-10] [-3.89932918e-09 1.65433614e-09 -6.25021686e-10] [-2.32809384e-09 -2.41962309e-09 5.70118953e-09] [ 2.32809384e-09 2.41962309e-09 5.70118953e-09] [ 2.41962309e-09 -2.32809384e-09 5.70118953e-09] [-2.41962309e-09 2.32809384e-09 5.70118953e-09] [ 2.32809384e-09 -2.41962309e-09 -5.70118953e-09] [-2.32809384e-09 2.41962309e-09 -5.70118953e-09] [-2.41962309e-09 -2.32809384e-09 -5.70118953e-09] [ 2.41962309e-09 2.32809384e-09 -5.70118953e-09] [ 2.32809384e-09 2.41962309e-09 -5.70118953e-09] [-2.32809384e-09 -2.41962309e-09 -5.70118953e-09] [-2.41962309e-09 2.32809384e-09 -5.70118953e-09] [ 2.41962309e-09 -2.32809384e-09 -5.70118953e-09] [-2.32809384e-09 2.41962309e-09 5.70118953e-09] [ 2.32809384e-09 -2.41962309e-09 5.70118953e-09] [ 2.41962309e-09 2.32809384e-09 5.70118953e-09] [-2.41962309e-09 -2.32809384e-09 5.70118953e-09] [-4.22924319e-09 -8.00139434e-09 -4.68143452e-10] [ 4.22924319e-09 8.00139434e-09 -4.68143452e-10] [ 8.00139434e-09 -4.22924319e-09 -4.68143452e-10] [-8.00139434e-09 4.22924319e-09 -4.68143452e-10] [ 4.22924319e-09 -8.00139434e-09 4.68143452e-10] [-4.22924319e-09 8.00139434e-09 4.68143452e-10] [-8.00139434e-09 -4.22924319e-09 4.68143452e-10] [ 8.00139434e-09 4.22924319e-09 4.68143452e-10] [ 4.22924319e-09 8.00139434e-09 4.68143452e-10] [-4.22924319e-09 -8.00139434e-09 4.68143452e-10] [-8.00139434e-09 4.22924319e-09 4.68143452e-10] [ 8.00139434e-09 -4.22924319e-09 4.68143452e-10] [-4.22924319e-09 8.00139434e-09 -4.68143452e-10] [ 4.22924319e-09 -8.00139434e-09 -4.68143452e-10] [ 8.00139434e-09 4.22924319e-09 -4.68143452e-10] [-8.00139434e-09 -4.22924319e-09 -4.68143452e-10]] stress = [-2.63357965e-11 -2.63357965e-11 6.07698545e-11 3.08410791e-28 1.28820481e-48 -1.31385188e-64] energy per atom = -4.390175037067873 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0