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 16:47:41 -267.149241 0.5928 BFGS: 1 16:47:41 -267.219030 0.4272 BFGS: 2 16:47:41 -267.317596 0.3619 BFGS: 3 16:47:41 -267.335786 0.3628 BFGS: 4 16:47:41 -267.377346 0.3510 BFGS: 5 16:47:41 -267.401542 0.3334 BFGS: 6 16:47:41 -267.427313 0.3082 BFGS: 7 16:47:41 -267.451334 0.2864 BFGS: 8 16:47:42 -267.478882 0.2684 BFGS: 9 16:47:42 -267.504029 0.2599 BFGS: 10 16:47:42 -267.527789 0.2568 BFGS: 11 16:47:42 -267.551367 0.2541 BFGS: 12 16:47:42 -267.575544 0.2635 BFGS: 13 16:47:42 -267.600423 0.2857 BFGS: 14 16:47:42 -267.625759 0.2915 BFGS: 15 16:47:42 -267.651191 0.2860 BFGS: 16 16:47:42 -267.676334 0.2726 BFGS: 17 16:47:42 -267.700826 0.2537 BFGS: 18 16:47:42 -267.724347 0.2308 BFGS: 19 16:47:42 -267.746630 0.2055 BFGS: 20 16:47:43 -267.767467 0.1786 BFGS: 21 16:47:43 -267.786697 0.1585 BFGS: 22 16:47:43 -267.804207 0.1478 BFGS: 23 16:47:43 -267.819916 0.1351 BFGS: 24 16:47:43 -267.833770 0.1206 BFGS: 25 16:47:43 -267.845738 0.1044 BFGS: 26 16:47:43 -267.855809 0.0865 BFGS: 27 16:47:43 -267.863993 0.0773 BFGS: 28 16:47:44 -267.870346 0.0637 BFGS: 29 16:47:44 -267.875054 0.0512 BFGS: 30 16:47:44 -267.877796 0.0446 BFGS: 31 16:47:44 -267.881204 0.0337 BFGS: 32 16:47:44 -267.883302 0.0251 BFGS: 33 16:47:44 -267.884198 0.0265 BFGS: 34 16:47:44 -267.884796 0.0303 BFGS: 35 16:47:44 -267.885587 0.0319 BFGS: 36 16:47:44 -267.886340 0.0291 BFGS: 37 16:47:44 -267.886771 0.0240 BFGS: 38 16:47:45 -267.886958 0.0206 BFGS: 39 16:47:45 -267.887091 0.0189 BFGS: 40 16:47:45 -267.887231 0.0187 BFGS: 41 16:47:45 -267.887345 0.0198 BFGS: 42 16:47:45 -267.887432 0.0214 BFGS: 43 16:47:45 -267.887517 0.0226 BFGS: 44 16:47:45 -267.887618 0.0229 BFGS: 45 16:47:45 -267.887726 0.0220 BFGS: 46 16:47:45 -267.887824 0.0200 BFGS: 47 16:47:46 -267.887920 0.0179 BFGS: 48 16:47:46 -267.888038 0.0159 BFGS: 49 16:47:46 -267.888192 0.0147 BFGS: 50 16:47:46 -267.888388 0.0144 BFGS: 51 16:47:46 -267.888646 0.0190 BFGS: 52 16:47:47 -267.889025 0.0227 BFGS: 53 16:47:47 -267.889569 0.0217 BFGS: 54 16:47:47 -267.890170 0.0146 BFGS: 55 16:47:48 -267.890578 0.0129 BFGS: 56 16:47:48 -267.890753 0.0094 BFGS: 57 16:47:48 -267.890834 0.0066 BFGS: 58 16:47:48 -267.890897 0.0046 BFGS: 59 16:47:48 -267.890944 0.0059 BFGS: 60 16:47:49 -267.890972 0.0043 BFGS: 61 16:47:49 -267.890990 0.0031 BFGS: 62 16:47:49 -267.891005 0.0026 BFGS: 63 16:47:49 -267.891019 0.0038 BFGS: 64 16:47:49 -267.891027 0.0030 BFGS: 65 16:47:49 -267.891030 0.0020 BFGS: 66 16:47:49 -267.891033 0.0018 BFGS: 67 16:47:50 -267.891036 0.0023 BFGS: 68 16:47:50 -267.891040 0.0031 BFGS: 69 16:47:50 -267.891043 0.0024 BFGS: 70 16:47:50 -267.891045 0.0009 BFGS: 71 16:47:50 -267.891046 0.0005 BFGS: 72 16:47:50 -267.891046 0.0004 BFGS: 73 16:47:50 -267.891046 0.0003 BFGS: 74 16:47:50 -267.891046 0.0003 BFGS: 75 16:47:50 -267.891046 0.0004 BFGS: 76 16:47:50 -267.891046 0.0004 BFGS: 77 16:47:50 -267.891046 0.0004 BFGS: 78 16:47:50 -267.891046 0.0004 BFGS: 79 16:47:50 -267.891046 0.0003 BFGS: 80 16:47:50 -267.891046 0.0003 BFGS: 81 16:47:50 -267.891046 0.0004 BFGS: 82 16:47:50 -267.891046 0.0005 BFGS: 83 16:47:51 -267.891047 0.0005 BFGS: 84 16:47:51 -267.891047 0.0005 BFGS: 85 16:47:51 -267.891047 0.0003 BFGS: 86 16:47:51 -267.891047 0.0002 BFGS: 87 16:47:51 -267.891047 0.0001 BFGS: 88 16:47:51 -267.891047 0.0000 BFGS: 89 16:47:51 -267.891047 0.0000 BFGS: 90 16:47:51 -267.891047 0.0000 BFGS: 91 16:47:51 -267.891047 0.0000 BFGS: 92 16:47:51 -267.891047 0.0000 BFGS: 93 16:47:51 -267.891047 0.0000 BFGS: 94 16:47:51 -267.891047 0.0000 BFGS: 95 16:47:51 -267.891047 0.0000 BFGS: 96 16:47:51 -267.891047 0.0000 BFGS: 97 16:47:51 -267.891047 0.0000 BFGS: 98 16:47:51 -267.891047 0.0000 BFGS: 99 16:47:51 -267.891047 0.0000 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