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: SW_LeeHwang_2012LDA_Si__MO_517338295712_001 ==== 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 15:57:18 -267.149241 0.592782 BFGS: 1 15:57:18 -267.219030 0.427208 BFGS: 2 15:57:18 -267.317596 0.361931 BFGS: 3 15:57:18 -267.335786 0.362768 BFGS: 4 15:57:18 -267.377346 0.350997 BFGS: 5 15:57:18 -267.401542 0.333392 BFGS: 6 15:57:18 -267.427313 0.308228 BFGS: 7 15:57:18 -267.451334 0.286423 BFGS: 8 15:57:18 -267.478882 0.268448 BFGS: 9 15:57:18 -267.504029 0.259886 BFGS: 10 15:57:18 -267.527789 0.256790 BFGS: 11 15:57:18 -267.551367 0.254145 BFGS: 12 15:57:19 -267.575544 0.263533 BFGS: 13 15:57:19 -267.600423 0.285670 BFGS: 14 15:57:19 -267.625759 0.291460 BFGS: 15 15:57:19 -267.651191 0.285999 BFGS: 16 15:57:19 -267.676334 0.272622 BFGS: 17 15:57:19 -267.700826 0.253663 BFGS: 18 15:57:19 -267.724347 0.230841 BFGS: 19 15:57:19 -267.746630 0.205467 BFGS: 20 15:57:19 -267.767467 0.178576 BFGS: 21 15:57:19 -267.786697 0.158523 BFGS: 22 15:57:19 -267.804207 0.147806 BFGS: 23 15:57:19 -267.819916 0.135124 BFGS: 24 15:57:19 -267.833770 0.120617 BFGS: 25 15:57:19 -267.845738 0.104386 BFGS: 26 15:57:19 -267.855809 0.086546 BFGS: 27 15:57:19 -267.863993 0.077296 BFGS: 28 15:57:19 -267.870346 0.063710 BFGS: 29 15:57:19 -267.875054 0.051194 BFGS: 30 15:57:19 -267.877796 0.044589 BFGS: 31 15:57:19 -267.881204 0.033693 BFGS: 32 15:57:19 -267.883302 0.025125 BFGS: 33 15:57:19 -267.884198 0.026493 BFGS: 34 15:57:19 -267.884796 0.030290 BFGS: 35 15:57:19 -267.885587 0.031889 BFGS: 36 15:57:19 -267.886340 0.029147 BFGS: 37 15:57:19 -267.886771 0.023989 BFGS: 38 15:57:20 -267.886958 0.020568 BFGS: 39 15:57:20 -267.887091 0.018901 BFGS: 40 15:57:20 -267.887231 0.018657 BFGS: 41 15:57:20 -267.887345 0.019841 BFGS: 42 15:57:20 -267.887432 0.021401 BFGS: 43 15:57:20 -267.887517 0.022582 BFGS: 44 15:57:20 -267.887618 0.022940 BFGS: 45 15:57:20 -267.887726 0.021980 BFGS: 46 15:57:20 -267.887824 0.020045 BFGS: 47 15:57:20 -267.887920 0.017881 BFGS: 48 15:57:20 -267.888038 0.015929 BFGS: 49 15:57:20 -267.888192 0.014693 BFGS: 50 15:57:20 -267.888388 0.014405 BFGS: 51 15:57:20 -267.888646 0.019025 BFGS: 52 15:57:21 -267.889025 0.022672 BFGS: 53 15:57:21 -267.889569 0.021679 BFGS: 54 15:57:21 -267.890170 0.014635 BFGS: 55 15:57:21 -267.890578 0.012930 BFGS: 56 15:57:21 -267.890753 0.009448 BFGS: 57 15:57:21 -267.890834 0.006571 BFGS: 58 15:57:21 -267.890897 0.004590 BFGS: 59 15:57:21 -267.890944 0.005862 BFGS: 60 15:57:21 -267.890972 0.004344 BFGS: 61 15:57:21 -267.890990 0.003133 BFGS: 62 15:57:21 -267.891005 0.002637 BFGS: 63 15:57:21 -267.891019 0.003843 BFGS: 64 15:57:22 -267.891027 0.003037 BFGS: 65 15:57:22 -267.891030 0.002008 BFGS: 66 15:57:22 -267.891033 0.001809 BFGS: 67 15:57:22 -267.891036 0.002350 BFGS: 68 15:57:22 -267.891040 0.003072 BFGS: 69 15:57:22 -267.891043 0.002372 BFGS: 70 15:57:22 -267.891045 0.000934 BFGS: 71 15:57:22 -267.891046 0.000499 BFGS: 72 15:57:22 -267.891046 0.000421 BFGS: 73 15:57:22 -267.891046 0.000342 BFGS: 74 15:57:22 -267.891046 0.000344 BFGS: 75 15:57:22 -267.891046 0.000351 BFGS: 76 15:57:22 -267.891046 0.000358 BFGS: 77 15:57:23 -267.891046 0.000359 BFGS: 78 15:57:23 -267.891046 0.000352 BFGS: 79 15:57:23 -267.891046 0.000336 BFGS: 80 15:57:23 -267.891046 0.000311 BFGS: 81 15:57:23 -267.891046 0.000360 BFGS: 82 15:57:23 -267.891046 0.000491 BFGS: 83 15:57:23 -267.891047 0.000531 BFGS: 84 15:57:23 -267.891047 0.000472 BFGS: 85 15:57:24 -267.891047 0.000335 BFGS: 86 15:57:24 -267.891047 0.000179 BFGS: 87 15:57:24 -267.891047 0.000086 BFGS: 88 15:57:24 -267.891047 0.000046 BFGS: 89 15:57:24 -267.891047 0.000020 BFGS: 90 15:57:24 -267.891047 0.000011 BFGS: 91 15:57:24 -267.891047 0.000005 BFGS: 92 15:57:24 -267.891047 0.000002 BFGS: 93 15:57:24 -267.891047 0.000001 BFGS: 94 15:57:24 -267.891047 0.000000 BFGS: 95 15:57:24 -267.891047 0.000000 BFGS: 96 15:57:24 -267.891047 0.000000 BFGS: 97 15:57:24 -267.891047 0.000000 BFGS: 98 15:57:24 -267.891047 0.000000 BFGS: 99 15:57:24 -267.891047 0.000000 Minimization converged after 99 steps. Maximum force component: 8.798805292572306e-09 eV/Angstrom Maximum stress component: 7.866787015434286e-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 = [[0.00000000e+00 1.43847498e-01 2.50000000e-01] [9.85218520e-38 8.56152502e-01 7.50000000e-01] [5.00000000e-01 6.43847498e-01 2.50000000e-01] [5.00000000e-01 3.56152502e-01 7.50000000e-01] [3.97776319e-01 1.38122874e-16 0.00000000e+00] [6.02223681e-01 1.38122874e-16 5.00000000e-01] [8.97776319e-01 5.00000000e-01 1.04369831e-37] [1.02223681e-01 5.00000000e-01 5.00000000e-01] [6.02223681e-01 1.38122874e-16 4.72842603e-36] [3.97776319e-01 1.38122874e-16 5.00000000e-01] [1.02223681e-01 5.00000000e-01 4.17447431e-36] [8.97776319e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 7.54455972e-01 5.60027751e-01] [2.53250165e-36 2.45544028e-01 6.00277511e-02] [0.00000000e+00 7.54455972e-01 9.39972249e-01] [3.54020255e-37 2.45544028e-01 4.39972249e-01] [5.00000000e-01 2.54455972e-01 5.60027751e-01] [5.00000000e-01 7.45544028e-01 6.00277511e-02] [5.00000000e-01 2.54455972e-01 9.39972249e-01] [5.00000000e-01 7.45544028e-01 4.39972249e-01] [0.00000000e+00 5.83585728e-01 6.30357600e-01] [3.11805550e-37 4.16414272e-01 1.30357600e-01] [0.00000000e+00 5.83585728e-01 8.69642400e-01] [1.75095119e-37 4.16414272e-01 3.69642400e-01] [5.00000000e-01 8.35857278e-02 6.30357600e-01] [5.00000000e-01 9.16414272e-01 1.30357600e-01] [5.00000000e-01 8.35857278e-02 8.69642400e-01] [5.00000000e-01 9.16414272e-01 3.69642400e-01] [1.16045194e-01 4.40210809e-02 2.50000000e-01] [8.83954806e-01 9.55978919e-01 7.50000000e-01] [8.83954806e-01 4.40210809e-02 2.50000000e-01] [1.16045194e-01 9.55978919e-01 7.50000000e-01] [6.16045194e-01 5.44021081e-01 2.50000000e-01] [3.83954806e-01 4.55978919e-01 7.50000000e-01] [3.83954806e-01 5.44021081e-01 2.50000000e-01] [6.16045194e-01 4.55978919e-01 7.50000000e-01] [4.29136042e-01 3.71782865e-01 2.50000000e-01] [5.70863958e-01 6.28217135e-01 7.50000000e-01] [5.70863958e-01 3.71782865e-01 2.50000000e-01] [4.29136042e-01 6.28217135e-01 7.50000000e-01] [9.29136042e-01 8.71782865e-01 2.50000000e-01] [7.08639583e-02 1.28217135e-01 7.50000000e-01] [7.08639583e-02 8.71782865e-01 2.50000000e-01] [9.29136042e-01 1.28217135e-01 7.50000000e-01] [6.18976131e-01 2.88103174e-01 4.39992674e-01] [3.81023869e-01 7.11896826e-01 9.39992674e-01] [3.81023869e-01 2.88103174e-01 6.00073263e-02] [6.18976131e-01 7.11896826e-01 5.60007326e-01] [1.18976131e-01 7.88103174e-01 4.39992674e-01] [8.81023869e-01 2.11896826e-01 9.39992674e-01] [8.81023869e-01 7.88103174e-01 6.00073263e-02] [1.18976131e-01 2.11896826e-01 5.60007326e-01] [3.81023869e-01 7.11896826e-01 5.60007326e-01] [6.18976131e-01 2.88103174e-01 6.00073263e-02] [6.18976131e-01 7.11896826e-01 9.39992674e-01] [3.81023869e-01 2.88103174e-01 4.39992674e-01] [8.81023869e-01 2.11896826e-01 5.60007326e-01] [1.18976131e-01 7.88103174e-01 6.00073263e-02] [1.18976131e-01 2.11896826e-01 9.39992674e-01] [8.81023869e-01 7.88103174e-01 4.39992674e-01] [6.76349221e-01 1.24436958e-01 3.72201716e-01] [3.23650779e-01 8.75563042e-01 8.72201716e-01] [3.23650779e-01 1.24436958e-01 1.27798284e-01] [6.76349221e-01 8.75563042e-01 6.27798284e-01] [1.76349221e-01 6.24436958e-01 3.72201716e-01] [8.23650779e-01 3.75563042e-01 8.72201716e-01] [8.23650779e-01 6.24436958e-01 1.27798284e-01] [1.76349221e-01 3.75563042e-01 6.27798284e-01] [3.23650779e-01 8.75563042e-01 6.27798284e-01] [6.76349221e-01 1.24436958e-01 1.27798284e-01] [6.76349221e-01 8.75563042e-01 8.72201716e-01] [3.23650779e-01 1.24436958e-01 3.72201716e-01] [8.23650779e-01 3.75563042e-01 6.27798284e-01] [1.76349221e-01 6.24436958e-01 1.27798284e-01] [1.76349221e-01 3.75563042e-01 8.72201716e-01] [8.23650779e-01 6.24436958e-01 3.72201716e-01] [8.08308864e-01 8.10172709e-02 4.41091011e-01] [1.91691136e-01 9.18982729e-01 9.41091011e-01] [1.91691136e-01 8.10172709e-02 5.89089887e-02] [8.08308864e-01 9.18982729e-01 5.58908989e-01] [3.08308864e-01 5.81017271e-01 4.41091011e-01] [6.91691136e-01 4.18982729e-01 9.41091011e-01] [6.91691136e-01 5.81017271e-01 5.89089887e-02] [3.08308864e-01 4.18982729e-01 5.58908989e-01] [1.91691136e-01 9.18982729e-01 5.58908989e-01] [8.08308864e-01 8.10172709e-02 5.89089887e-02] [8.08308864e-01 9.18982729e-01 9.41091011e-01] [1.91691136e-01 8.10172709e-02 4.41091011e-01] [6.91691136e-01 4.18982729e-01 5.58908989e-01] [3.08308864e-01 5.81017271e-01 5.89089887e-02] [3.08308864e-01 4.18982729e-01 9.41091011e-01] [6.91691136e-01 5.81017271e-01 4.41091011e-01]] cellpar = Cell([[16.54670303202879, 4.832559039384004e-37, 0.0], [-5.101688134692592e-37, 12.734712549623373, 0.0], [0.0, 0.0, 9.921763149735146]]) forces = [[ 1.94122975e-46 -4.84565151e-09 -4.89180691e-31] [-1.94122975e-46 4.84565151e-09 0.00000000e+00] [ 1.94122975e-46 -4.84565151e-09 -2.44590346e-31] [-1.94122975e-46 4.84565151e-09 0.00000000e+00] [-8.71256378e-09 -2.54455397e-46 -2.44590346e-31] [ 8.71256378e-09 2.54455397e-46 -4.89180691e-31] [-8.71256378e-09 -2.54455397e-46 -4.89180691e-31] [ 8.71256378e-09 2.54455397e-46 -4.89180691e-31] [ 8.71256378e-09 2.54455397e-46 2.44590346e-31] [-8.71256378e-09 -2.54455397e-46 4.89180691e-31] [ 8.71256378e-09 2.54455397e-46 0.00000000e+00] [-8.71256378e-09 -2.54455397e-46 4.89180691e-31] [-4.03945125e-47 1.00831821e-09 -1.53249782e-09] [ 4.03945125e-47 -1.00831821e-09 -1.53249782e-09] [-4.03945125e-47 1.00831821e-09 1.53249782e-09] [ 4.03945125e-47 -1.00831821e-09 1.53249782e-09] [-4.03945125e-47 1.00831821e-09 -1.53249782e-09] [ 4.03945125e-47 -1.00831821e-09 -1.53249782e-09] [-4.03945125e-47 1.00831821e-09 1.53249782e-09] [ 4.03945125e-47 -1.00831821e-09 1.53249782e-09] [-1.01976931e-31 -9.22083590e-12 5.37482246e-11] [ 5.09884654e-32 9.22083590e-12 5.37482246e-11] [ 3.69398437e-49 -9.22083590e-12 -5.37482246e-11] [-3.69398437e-49 9.22083590e-12 -5.37482246e-11] [ 3.69398437e-49 -9.22083590e-12 5.37482246e-11] [-3.69398437e-49 9.22083590e-12 5.37482246e-11] [ 3.69398437e-49 -9.22083590e-12 -5.37482246e-11] [-3.69398437e-49 9.22083590e-12 -5.37482246e-11] [ 1.44943672e-12 8.79880529e-09 0.00000000e+00] [-1.44943672e-12 -8.79880529e-09 0.00000000e+00] [-1.44943672e-12 8.79880529e-09 0.00000000e+00] [ 1.44943672e-12 -8.79880529e-09 0.00000000e+00] [ 1.44943672e-12 8.79880529e-09 0.00000000e+00] [-1.44943672e-12 -8.79880529e-09 0.00000000e+00] [-1.44943672e-12 8.79880529e-09 0.00000000e+00] [ 1.44943672e-12 -8.79880529e-09 0.00000000e+00] [ 4.84790119e-09 -5.79869134e-09 -4.58606898e-32] [-4.84790119e-09 5.79869134e-09 0.00000000e+00] [-4.84790119e-09 -5.79869134e-09 -7.64344830e-32] [ 4.84790119e-09 5.79869134e-09 0.00000000e+00] [ 4.84790119e-09 -5.79869134e-09 1.07008276e-31] [-4.84790119e-09 5.79869134e-09 0.00000000e+00] [-4.84790119e-09 -5.79869134e-09 -9.17213796e-32] [ 4.84790119e-09 5.79869134e-09 0.00000000e+00] [-3.20392280e-09 6.37461405e-10 -4.23366225e-10] [ 3.20392280e-09 -6.37461405e-10 -4.23366225e-10] [ 3.20392280e-09 6.37461405e-10 4.23366225e-10] [-3.20392280e-09 -6.37461405e-10 4.23366225e-10] [-3.20392280e-09 6.37461405e-10 -4.23366225e-10] [ 3.20392280e-09 -6.37461405e-10 -4.23366225e-10] [ 3.20392280e-09 6.37461405e-10 4.23366225e-10] [-3.20392280e-09 -6.37461405e-10 4.23366225e-10] [ 3.20392280e-09 -6.37461405e-10 4.23366225e-10] [-3.20392280e-09 6.37461405e-10 4.23366225e-10] [-3.20392280e-09 -6.37461405e-10 -4.23366225e-10] [ 3.20392280e-09 6.37461405e-10 -4.23366225e-10] [ 3.20392280e-09 -6.37461405e-10 4.23366225e-10] [-3.20392280e-09 6.37461405e-10 4.23366225e-10] [-3.20392280e-09 -6.37461405e-10 -4.23366225e-10] [ 3.20392280e-09 6.37461405e-10 -4.23366225e-10] [ 8.49700205e-10 -4.40513322e-09 7.72888376e-09] [-8.49700205e-10 4.40513322e-09 7.72888376e-09] [-8.49700205e-10 -4.40513322e-09 -7.72888376e-09] [ 8.49700205e-10 4.40513322e-09 -7.72888376e-09] [ 8.49700205e-10 -4.40513322e-09 7.72888376e-09] [-8.49700205e-10 4.40513322e-09 7.72888376e-09] [-8.49700205e-10 -4.40513322e-09 -7.72888376e-09] [ 8.49700205e-10 4.40513322e-09 -7.72888376e-09] [-8.49700205e-10 4.40513322e-09 -7.72888376e-09] [ 8.49700205e-10 -4.40513322e-09 -7.72888376e-09] [ 8.49700205e-10 4.40513322e-09 7.72888376e-09] [-8.49700205e-10 -4.40513322e-09 7.72888376e-09] [-8.49700205e-10 4.40513322e-09 -7.72888376e-09] [ 8.49700205e-10 -4.40513322e-09 -7.72888376e-09] [ 8.49700205e-10 4.40513322e-09 7.72888376e-09] [-8.49700205e-10 -4.40513322e-09 7.72888376e-09] [-3.93957543e-09 6.71295731e-10 -5.55305534e-09] [ 3.93957543e-09 -6.71295731e-10 -5.55305534e-09] [ 3.93957543e-09 6.71295731e-10 5.55305534e-09] [-3.93957543e-09 -6.71295731e-10 5.55305534e-09] [-3.93957543e-09 6.71295731e-10 -5.55305534e-09] [ 3.93957543e-09 -6.71295731e-10 -5.55305534e-09] [ 3.93957543e-09 6.71295731e-10 5.55305534e-09] [-3.93957543e-09 -6.71295731e-10 5.55305534e-09] [ 3.93957543e-09 -6.71295731e-10 5.55305534e-09] [-3.93957543e-09 6.71295731e-10 5.55305534e-09] [-3.93957543e-09 -6.71295731e-10 -5.55305534e-09] [ 3.93957543e-09 6.71295731e-10 -5.55305534e-09] [ 3.93957543e-09 -6.71295731e-10 5.55305534e-09] [-3.93957543e-09 6.71295731e-10 5.55305534e-09] [-3.93957543e-09 -6.71295731e-10 -5.55305534e-09] [ 3.93957543e-09 6.71295731e-10 -5.55305534e-09]] stress = [ 7.62000991e-11 -4.40332843e-11 7.86678702e-11 0.00000000e+00 0.00000000e+00 -5.84951475e-35] energy per atom = -2.9118592078954513 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0