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 09:42:48 -267.149241 0.592782 BFGS: 1 09:42:48 -267.219030 0.427208 BFGS: 2 09:42:48 -267.317596 0.361931 BFGS: 3 09:42:48 -267.335786 0.362768 BFGS: 4 09:42:49 -267.377346 0.350997 BFGS: 5 09:42:49 -267.401542 0.333392 BFGS: 6 09:42:49 -267.427313 0.308228 BFGS: 7 09:42:49 -267.451334 0.286423 BFGS: 8 09:42:49 -267.478882 0.268448 BFGS: 9 09:42:49 -267.504029 0.259886 BFGS: 10 09:42:49 -267.527789 0.256790 BFGS: 11 09:42:49 -267.551367 0.254145 BFGS: 12 09:42:49 -267.575544 0.263533 BFGS: 13 09:42:49 -267.600423 0.285670 BFGS: 14 09:42:50 -267.625759 0.291460 BFGS: 15 09:42:50 -267.651191 0.285999 BFGS: 16 09:42:50 -267.676334 0.272622 BFGS: 17 09:42:50 -267.700826 0.253663 BFGS: 18 09:42:50 -267.724347 0.230841 BFGS: 19 09:42:50 -267.746630 0.205467 BFGS: 20 09:42:50 -267.767467 0.178576 BFGS: 21 09:42:50 -267.786697 0.158523 BFGS: 22 09:42:51 -267.804207 0.147806 BFGS: 23 09:42:51 -267.819916 0.135124 BFGS: 24 09:42:51 -267.833770 0.120617 BFGS: 25 09:42:51 -267.845738 0.104386 BFGS: 26 09:42:51 -267.855809 0.086546 BFGS: 27 09:42:51 -267.863993 0.077296 BFGS: 28 09:42:51 -267.870346 0.063710 BFGS: 29 09:42:52 -267.875054 0.051194 BFGS: 30 09:42:52 -267.877796 0.044589 BFGS: 31 09:42:52 -267.881204 0.033693 BFGS: 32 09:42:52 -267.883302 0.025125 BFGS: 33 09:42:52 -267.884198 0.026493 BFGS: 34 09:42:53 -267.884796 0.030290 BFGS: 35 09:42:53 -267.885587 0.031889 BFGS: 36 09:42:54 -267.886340 0.029147 BFGS: 37 09:42:54 -267.886771 0.023989 BFGS: 38 09:42:54 -267.886958 0.020568 BFGS: 39 09:42:54 -267.887091 0.018901 BFGS: 40 09:42:54 -267.887231 0.018657 BFGS: 41 09:42:55 -267.887345 0.019841 BFGS: 42 09:42:55 -267.887432 0.021401 BFGS: 43 09:42:55 -267.887517 0.022582 BFGS: 44 09:42:56 -267.887618 0.022940 BFGS: 45 09:42:56 -267.887726 0.021980 BFGS: 46 09:42:56 -267.887824 0.020045 BFGS: 47 09:42:57 -267.887920 0.017881 BFGS: 48 09:42:57 -267.888038 0.015929 BFGS: 49 09:42:57 -267.888192 0.014693 BFGS: 50 09:42:57 -267.888388 0.014405 BFGS: 51 09:42:57 -267.888646 0.019025 BFGS: 52 09:42:57 -267.889025 0.022672 BFGS: 53 09:42:58 -267.889569 0.021679 BFGS: 54 09:42:58 -267.890170 0.014635 BFGS: 55 09:42:58 -267.890578 0.012930 BFGS: 56 09:42:58 -267.890753 0.009448 BFGS: 57 09:42:58 -267.890834 0.006571 BFGS: 58 09:42:59 -267.890897 0.004590 BFGS: 59 09:42:59 -267.890944 0.005862 BFGS: 60 09:42:59 -267.890972 0.004344 BFGS: 61 09:42:59 -267.890990 0.003133 BFGS: 62 09:42:59 -267.891005 0.002637 BFGS: 63 09:42:59 -267.891019 0.003843 BFGS: 64 09:42:59 -267.891027 0.003037 BFGS: 65 09:43:00 -267.891030 0.002008 BFGS: 66 09:43:00 -267.891033 0.001809 BFGS: 67 09:43:00 -267.891036 0.002350 BFGS: 68 09:43:00 -267.891040 0.003072 BFGS: 69 09:43:00 -267.891043 0.002372 BFGS: 70 09:43:00 -267.891045 0.000934 BFGS: 71 09:43:00 -267.891046 0.000499 BFGS: 72 09:43:01 -267.891046 0.000421 BFGS: 73 09:43:01 -267.891046 0.000342 BFGS: 74 09:43:01 -267.891046 0.000344 BFGS: 75 09:43:01 -267.891046 0.000351 BFGS: 76 09:43:02 -267.891046 0.000358 BFGS: 77 09:43:03 -267.891046 0.000359 BFGS: 78 09:43:03 -267.891046 0.000352 BFGS: 79 09:43:03 -267.891046 0.000336 BFGS: 80 09:43:04 -267.891046 0.000311 BFGS: 81 09:43:04 -267.891046 0.000360 BFGS: 82 09:43:04 -267.891046 0.000491 BFGS: 83 09:43:04 -267.891047 0.000531 BFGS: 84 09:43:04 -267.891047 0.000472 BFGS: 85 09:43:04 -267.891047 0.000335 BFGS: 86 09:43:05 -267.891047 0.000179 BFGS: 87 09:43:05 -267.891047 0.000086 BFGS: 88 09:43:05 -267.891047 0.000046 BFGS: 89 09:43:05 -267.891047 0.000020 BFGS: 90 09:43:06 -267.891047 0.000011 BFGS: 91 09:43:06 -267.891047 0.000005 BFGS: 92 09:43:06 -267.891047 0.000002 BFGS: 93 09:43:06 -267.891047 0.000001 BFGS: 94 09:43:07 -267.891047 0.000000 BFGS: 95 09:43:07 -267.891047 0.000000 BFGS: 96 09:43:07 -267.891047 0.000000 BFGS: 97 09:43:07 -267.891047 0.000000 BFGS: 98 09:43:08 -267.891047 0.000000 BFGS: 99 09:43:08 -267.891047 0.000000 Minimization converged after 99 steps. Maximum force component: 8.798826402811713e-09 eV/Angstrom Maximum stress component: 7.866792633753662e-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] [1.74859832e-36 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 0.00000000e+00] [1.02223681e-01 5.00000000e-01 5.00000000e-01] [6.02223681e-01 1.38122874e-16 6.19641930e-36] [3.97776319e-01 1.38122874e-16 5.00000000e-01] [1.02223681e-01 5.00000000e-01 5.03442190e-36] [8.97776319e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 7.54455972e-01 5.60027751e-01] [0.00000000e+00 2.45544028e-01 6.00277511e-02] [3.10157867e-37 7.54455972e-01 9.39972249e-01] [5.03206133e-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] [0.00000000e+00 4.16414272e-01 1.30357600e-01] [1.03054559e-36 5.83585728e-01 8.69642400e-01] [1.06991129e-36 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, -9.602741782804727e-37, 0.0], [-2.3813236459478174e-37, 12.73471254962337, 0.0], [0.0, 0.0, 9.921763149735146]]) forces = [[ 9.06112089e-47 -4.84565674e-09 0.00000000e+00] [-9.06112089e-47 4.84565674e-09 3.05737932e-32] [ 9.06112089e-47 -4.84565674e-09 0.00000000e+00] [-9.06112089e-47 4.84565674e-09 0.00000000e+00] [-8.71255600e-09 -1.77814691e-31 0.00000000e+00] [ 8.71255600e-09 -3.13934902e-31 -1.22295173e-31] [-8.71255600e-09 -1.56967451e-31 -6.11475864e-32] [ 8.71255600e-09 -3.13934902e-31 0.00000000e+00] [ 8.71255600e-09 -2.94313971e-31 1.22295173e-31] [-8.71255600e-09 5.05625957e-46 3.05737932e-32] [ 8.71255600e-09 -3.13934902e-31 6.11475864e-32] [-8.71255600e-09 5.05625957e-46 0.00000000e+00] [-1.88551825e-47 1.00832715e-09 -1.53249573e-09] [ 1.88551825e-47 -1.00832715e-09 -1.53249573e-09] [-1.88551825e-47 1.00832715e-09 1.53249573e-09] [ 1.88551825e-47 -1.00832715e-09 1.53249573e-09] [-1.88551825e-47 1.00832715e-09 -1.53249573e-09] [ 1.88551825e-47 -1.00832715e-09 -1.53249573e-09] [-1.88551825e-47 1.00832715e-09 1.53249573e-09] [ 1.88551825e-47 -1.00832715e-09 1.53249573e-09] [ 1.72476881e-49 -9.22362447e-12 5.37611743e-11] [-1.72476881e-49 9.22362447e-12 5.37611743e-11] [ 1.72476881e-49 -9.22362447e-12 -5.37611743e-11] [-1.72476881e-49 9.22362447e-12 -5.37611743e-11] [ 1.72476881e-49 -9.22362447e-12 5.37611743e-11] [-1.72476881e-49 9.22362447e-12 5.37611743e-11] [ 1.72476881e-49 -9.22362447e-12 -5.37611743e-11] [-1.72476881e-49 9.22362447e-12 -5.37611743e-11] [ 1.45047682e-12 8.79882640e-09 -2.44590346e-31] [-1.45047682e-12 -8.79882640e-09 3.66885518e-31] [-1.45047682e-12 8.79882640e-09 2.44590346e-31] [ 1.45047682e-12 -8.79882640e-09 -2.44590346e-31] [ 1.45047682e-12 8.79882640e-09 -2.44590346e-31] [-1.45047682e-12 -8.79882640e-09 2.44590346e-31] [-1.45047682e-12 8.79882640e-09 2.44590346e-31] [ 1.45047682e-12 -8.79882640e-09 -2.44590346e-31] [ 4.84787658e-09 -5.79871709e-09 0.00000000e+00] [-4.84787658e-09 5.79871709e-09 4.89180691e-31] [-4.84787658e-09 -5.79871709e-09 0.00000000e+00] [ 4.84787658e-09 5.79871709e-09 0.00000000e+00] [ 4.84787658e-09 -5.79871709e-09 0.00000000e+00] [-4.84787658e-09 5.79871709e-09 2.44590346e-31] [-4.84787658e-09 -5.79871709e-09 0.00000000e+00] [ 4.84787658e-09 5.79871709e-09 0.00000000e+00] [-3.20393077e-09 6.37472870e-10 -4.23369990e-10] [ 3.20393077e-09 -6.37472870e-10 -4.23369990e-10] [ 3.20393077e-09 6.37472870e-10 4.23369990e-10] [-3.20393077e-09 -6.37472870e-10 4.23369990e-10] [-3.20393077e-09 6.37472870e-10 -4.23369990e-10] [ 3.20393077e-09 -6.37472870e-10 -4.23369990e-10] [ 3.20393077e-09 6.37472870e-10 4.23369990e-10] [-3.20393077e-09 -6.37472870e-10 4.23369990e-10] [ 3.20393077e-09 -6.37472870e-10 4.23369990e-10] [-3.20393077e-09 6.37472870e-10 4.23369990e-10] [-3.20393077e-09 -6.37472870e-10 -4.23369990e-10] [ 3.20393077e-09 6.37472870e-10 -4.23369990e-10] [ 3.20393077e-09 -6.37472870e-10 4.23369990e-10] [-3.20393077e-09 6.37472870e-10 4.23369990e-10] [-3.20393077e-09 -6.37472870e-10 -4.23369990e-10] [ 3.20393077e-09 6.37472870e-10 -4.23369990e-10] [ 8.49713792e-10 -4.40513530e-09 7.72887399e-09] [-8.49713792e-10 4.40513530e-09 7.72887399e-09] [-8.49713792e-10 -4.40513530e-09 -7.72887399e-09] [ 8.49713792e-10 4.40513530e-09 -7.72887399e-09] [ 8.49713792e-10 -4.40513530e-09 7.72887399e-09] [-8.49713792e-10 4.40513530e-09 7.72887399e-09] [-8.49713792e-10 -4.40513530e-09 -7.72887399e-09] [ 8.49713792e-10 4.40513530e-09 -7.72887399e-09] [-8.49713792e-10 4.40513530e-09 -7.72887399e-09] [ 8.49713792e-10 -4.40513530e-09 -7.72887399e-09] [ 8.49713792e-10 4.40513530e-09 7.72887399e-09] [-8.49713792e-10 -4.40513530e-09 7.72887399e-09] [-8.49713792e-10 4.40513530e-09 -7.72887399e-09] [ 8.49713792e-10 -4.40513530e-09 -7.72887399e-09] [ 8.49713792e-10 4.40513530e-09 7.72887399e-09] [-8.49713792e-10 -4.40513530e-09 7.72887399e-09] [-3.93957893e-09 6.71301980e-10 -5.55305809e-09] [ 3.93957893e-09 -6.71301980e-10 -5.55305809e-09] [ 3.93957893e-09 6.71301980e-10 5.55305809e-09] [-3.93957893e-09 -6.71301980e-10 5.55305809e-09] [-3.93957893e-09 6.71301980e-10 -5.55305809e-09] [ 3.93957893e-09 -6.71301980e-10 -5.55305809e-09] [ 3.93957893e-09 6.71301980e-10 5.55305809e-09] [-3.93957893e-09 -6.71301980e-10 5.55305809e-09] [ 3.93957893e-09 -6.71301980e-10 5.55305809e-09] [-3.93957893e-09 6.71301980e-10 5.55305809e-09] [-3.93957893e-09 -6.71301980e-10 -5.55305809e-09] [ 3.93957893e-09 6.71301980e-10 -5.55305809e-09] [ 3.93957893e-09 -6.71301980e-10 5.55305809e-09] [-3.93957893e-09 6.71301980e-10 5.55305809e-09] [-3.93957893e-09 -6.71301980e-10 -5.55305809e-09] [ 3.93957893e-09 6.71301980e-10 -5.55305809e-09]] stress = [ 7.62000383e-11 -4.40335978e-11 7.86679263e-11 0.00000000e+00 0.00000000e+00 1.91261828e-48] 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