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_StillingerWeber_1985_Si__MO_405512056662_006 ==== 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 16:57:51 -389.817741 0.584654 BFGS: 1 16:57:51 -389.903928 0.351801 BFGS: 2 16:57:52 -389.967289 0.265112 BFGS: 3 16:57:53 -389.979206 0.265604 BFGS: 4 16:57:53 -389.998012 0.254238 BFGS: 5 16:57:53 -390.009414 0.240553 BFGS: 6 16:57:54 -390.023982 0.220919 BFGS: 7 16:57:55 -390.035607 0.208214 BFGS: 8 16:57:55 -390.045504 0.203019 BFGS: 9 16:57:56 -390.053855 0.202705 BFGS: 10 16:57:56 -390.064366 0.201228 BFGS: 11 16:57:57 -390.078512 0.192656 BFGS: 12 16:57:57 -390.092510 0.177766 BFGS: 13 16:57:57 -390.106417 0.158407 BFGS: 14 16:57:58 -390.119429 0.136357 BFGS: 15 16:57:58 -390.130851 0.113092 BFGS: 16 16:57:59 -390.140343 0.089788 BFGS: 17 16:57:59 -390.147949 0.075747 BFGS: 18 16:58:00 -390.153651 0.074412 BFGS: 19 16:58:00 -390.158041 0.073309 BFGS: 20 16:58:00 -390.162468 0.060989 BFGS: 21 16:58:01 -390.165517 0.048633 BFGS: 22 16:58:01 -390.168162 0.047281 BFGS: 23 16:58:02 -390.169930 0.040634 BFGS: 24 16:58:02 -390.170875 0.032470 BFGS: 25 16:58:02 -390.171373 0.027014 BFGS: 26 16:58:03 -390.171804 0.023784 BFGS: 27 16:58:04 -390.172262 0.022738 BFGS: 28 16:58:04 -390.172690 0.023863 BFGS: 29 16:58:05 -390.173017 0.025705 BFGS: 30 16:58:05 -390.173236 0.026511 BFGS: 31 16:58:06 -390.173374 0.025791 BFGS: 32 16:58:06 -390.173465 0.024214 BFGS: 33 16:58:07 -390.173541 0.022557 BFGS: 34 16:58:07 -390.173636 0.022052 BFGS: 35 16:58:07 -390.173802 0.021083 BFGS: 36 16:58:07 -390.174131 0.022023 BFGS: 37 16:58:07 -390.174753 0.026297 BFGS: 38 16:58:08 -390.175709 0.030785 BFGS: 39 16:58:09 -390.176698 0.029971 BFGS: 40 16:58:09 -390.177295 0.020360 BFGS: 41 16:58:09 -390.177545 0.013093 BFGS: 42 16:58:10 -390.177685 0.009993 BFGS: 43 16:58:10 -390.177805 0.010315 BFGS: 44 16:58:10 -390.177900 0.008423 BFGS: 45 16:58:10 -390.177980 0.009742 BFGS: 46 16:58:10 -390.178071 0.009593 BFGS: 47 16:58:11 -390.178179 0.009914 BFGS: 48 16:58:11 -390.178267 0.007161 BFGS: 49 16:58:11 -390.178306 0.003557 BFGS: 50 16:58:12 -390.178317 0.002069 BFGS: 51 16:58:12 -390.178321 0.001940 BFGS: 52 16:58:13 -390.178324 0.001802 BFGS: 53 16:58:14 -390.178327 0.001261 BFGS: 54 16:58:14 -390.178328 0.000920 BFGS: 55 16:58:15 -390.178329 0.000602 BFGS: 56 16:58:16 -390.178329 0.000543 BFGS: 57 16:58:16 -390.178329 0.000483 BFGS: 58 16:58:16 -390.178329 0.000445 BFGS: 59 16:58:17 -390.178329 0.000438 BFGS: 60 16:58:17 -390.178329 0.000452 BFGS: 61 16:58:17 -390.178329 0.000467 BFGS: 62 16:58:18 -390.178329 0.000479 BFGS: 63 16:58:18 -390.178329 0.000484 BFGS: 64 16:58:19 -390.178329 0.000475 BFGS: 65 16:58:19 -390.178330 0.000693 BFGS: 66 16:58:19 -390.178330 0.000902 BFGS: 67 16:58:20 -390.178330 0.000871 BFGS: 68 16:58:21 -390.178331 0.000513 BFGS: 69 16:58:22 -390.178331 0.000143 BFGS: 70 16:58:23 -390.178331 0.000047 BFGS: 71 16:58:25 -390.178331 0.000017 BFGS: 72 16:58:26 -390.178331 0.000008 BFGS: 73 16:58:27 -390.178331 0.000004 BFGS: 74 16:58:28 -390.178331 0.000002 BFGS: 75 16:58:28 -390.178331 0.000000 BFGS: 76 16:58:29 -390.178331 0.000000 BFGS: 77 16:58:29 -390.178331 0.000000 BFGS: 78 16:58:29 -390.178331 0.000000 Minimization converged after 78 steps. Maximum force component: 7.460672362024143e-09 eV/Angstrom Maximum stress component: 1.2329674363829556e-10 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 = [[6.26676242e-36 1.43829168e-01 2.50000000e-01] [0.00000000e+00 8.56170832e-01 7.50000000e-01] [5.00000000e-01 6.43829168e-01 2.50000000e-01] [5.00000000e-01 3.56170832e-01 7.50000000e-01] [3.98079911e-01 1.38122874e-16 0.00000000e+00] [6.01920089e-01 1.38122874e-16 5.00000000e-01] [8.98079911e-01 5.00000000e-01 0.00000000e+00] [1.01920089e-01 5.00000000e-01 5.00000000e-01] [6.01920089e-01 1.38122874e-16 2.26098992e-36] [3.98079911e-01 1.38122874e-16 5.00000000e-01] [1.01920089e-01 5.00000000e-01 3.04159163e-36] [8.98079911e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 7.54073241e-01 5.59391363e-01] [4.82975789e-37 2.45926759e-01 5.93913627e-02] [0.00000000e+00 7.54073241e-01 9.40608637e-01] [0.00000000e+00 2.45926759e-01 4.40608637e-01] [5.00000000e-01 2.54073241e-01 5.59391363e-01] [5.00000000e-01 7.45926759e-01 5.93913627e-02] [5.00000000e-01 2.54073241e-01 9.40608637e-01] [5.00000000e-01 7.45926759e-01 4.40608637e-01] [8.28315370e-39 5.82473832e-01 6.30352506e-01] [0.00000000e+00 4.17526168e-01 1.30352506e-01] [3.09333475e-37 5.82473832e-01 8.69647494e-01] [0.00000000e+00 4.17526168e-01 3.69647494e-01] [5.00000000e-01 8.24738316e-02 6.30352506e-01] [5.00000000e-01 9.17526168e-01 1.30352506e-01] [5.00000000e-01 8.24738316e-02 8.69647494e-01] [5.00000000e-01 9.17526168e-01 3.69647494e-01] [1.16524779e-01 4.40241321e-02 2.50000000e-01] [8.83475221e-01 9.55975868e-01 7.50000000e-01] [8.83475221e-01 4.40241321e-02 2.50000000e-01] [1.16524779e-01 9.55975868e-01 7.50000000e-01] [6.16524779e-01 5.44024132e-01 2.50000000e-01] [3.83475221e-01 4.55975868e-01 7.50000000e-01] [3.83475221e-01 5.44024132e-01 2.50000000e-01] [6.16524779e-01 4.55975868e-01 7.50000000e-01] [4.29104053e-01 3.71655977e-01 2.50000000e-01] [5.70895947e-01 6.28344023e-01 7.50000000e-01] [5.70895947e-01 3.71655977e-01 2.50000000e-01] [4.29104053e-01 6.28344023e-01 7.50000000e-01] [9.29104053e-01 8.71655977e-01 2.50000000e-01] [7.08959472e-02 1.28344023e-01 7.50000000e-01] [7.08959472e-02 8.71655977e-01 2.50000000e-01] [9.29104053e-01 1.28344023e-01 7.50000000e-01] [6.19470235e-01 2.87685861e-01 4.40236630e-01] [3.80529765e-01 7.12314139e-01 9.40236630e-01] [3.80529765e-01 2.87685861e-01 5.97633702e-02] [6.19470235e-01 7.12314139e-01 5.59763370e-01] [1.19470235e-01 7.87685861e-01 4.40236630e-01] [8.80529765e-01 2.12314139e-01 9.40236630e-01] [8.80529765e-01 7.87685861e-01 5.97633702e-02] [1.19470235e-01 2.12314139e-01 5.59763370e-01] [3.80529765e-01 7.12314139e-01 5.59763370e-01] [6.19470235e-01 2.87685861e-01 5.97633702e-02] [6.19470235e-01 7.12314139e-01 9.40236630e-01] [3.80529765e-01 2.87685861e-01 4.40236630e-01] [8.80529765e-01 2.12314139e-01 5.59763370e-01] [1.19470235e-01 7.87685861e-01 5.97633702e-02] [1.19470235e-01 2.12314139e-01 9.40236630e-01] [8.80529765e-01 7.87685861e-01 4.40236630e-01] [6.75909235e-01 1.24262928e-01 3.71738207e-01] [3.24090765e-01 8.75737072e-01 8.71738207e-01] [3.24090765e-01 1.24262928e-01 1.28261793e-01] [6.75909235e-01 8.75737072e-01 6.28261793e-01] [1.75909235e-01 6.24262928e-01 3.71738207e-01] [8.24090765e-01 3.75737072e-01 8.71738207e-01] [8.24090765e-01 6.24262928e-01 1.28261793e-01] [1.75909235e-01 3.75737072e-01 6.28261793e-01] [3.24090765e-01 8.75737072e-01 6.28261793e-01] [6.75909235e-01 1.24262928e-01 1.28261793e-01] [6.75909235e-01 8.75737072e-01 8.71738207e-01] [3.24090765e-01 1.24262928e-01 3.71738207e-01] [8.24090765e-01 3.75737072e-01 6.28261793e-01] [1.75909235e-01 6.24262928e-01 1.28261793e-01] [1.75909235e-01 3.75737072e-01 8.71738207e-01] [8.24090765e-01 6.24262928e-01 3.71738207e-01] [8.07738781e-01 8.11406167e-02 4.41555838e-01] [1.92261219e-01 9.18859383e-01 9.41555838e-01] [1.92261219e-01 8.11406167e-02 5.84441622e-02] [8.07738781e-01 9.18859383e-01 5.58444162e-01] [3.07738781e-01 5.81140617e-01 4.41555838e-01] [6.92261219e-01 4.18859383e-01 9.41555838e-01] [6.92261219e-01 5.81140617e-01 5.84441622e-02] [3.07738781e-01 4.18859383e-01 5.58444162e-01] [1.92261219e-01 9.18859383e-01 5.58444162e-01] [8.07738781e-01 8.11406167e-02 5.84441622e-02] [8.07738781e-01 9.18859383e-01 9.41555838e-01] [1.92261219e-01 8.11406167e-02 4.41555838e-01] [6.92261219e-01 4.18859383e-01 5.58444162e-01] [3.07738781e-01 5.81140617e-01 5.84441622e-02] [3.07738781e-01 4.18859383e-01 9.41555838e-01] [6.92261219e-01 5.81140617e-01 4.41555838e-01]] cellpar = Cell([[16.653690472224575, -3.883789697608184e-37, 0.0], [1.5438004293815947e-36, 12.820264748344647, 0.0], [0.0, 0.0, 9.984636434133945]]) forces = [[-2.38919789e-46 -1.98407443e-09 -4.92280583e-31] [ 2.38919789e-46 1.98407443e-09 4.92280583e-31] [-2.38919789e-46 -1.98407443e-09 -9.84561167e-31] [ 2.38919789e-46 1.98407443e-09 0.00000000e+00] [-1.23024864e-09 2.86904996e-47 2.46140292e-31] [ 1.23024864e-09 3.95054908e-32 0.00000000e+00] [-1.23024864e-09 7.90109817e-32 0.00000000e+00] [ 1.23024864e-09 -2.86904996e-47 0.00000000e+00] [ 1.23024864e-09 -2.86904996e-47 -2.46140292e-31] [-1.23024864e-09 -3.95054908e-32 0.00000000e+00] [ 1.23024864e-09 -7.90109817e-32 0.00000000e+00] [-1.23024864e-09 2.86904996e-47 0.00000000e+00] [-3.08701109e-46 -2.56356318e-09 5.46098175e-10] [ 3.08701109e-46 2.56356318e-09 5.46098175e-10] [-3.08701109e-46 -2.56356318e-09 -5.46098175e-10] [ 3.08701109e-46 2.56356318e-09 -5.46098175e-10] [-3.08701109e-46 -2.56356318e-09 5.46098175e-10] [ 3.08701109e-46 2.56356318e-09 5.46098175e-10] [-3.08701109e-46 -2.56356318e-09 -5.46098175e-10] [ 3.08701109e-46 2.56356318e-09 -5.46098175e-10] [ 3.29587927e-46 2.73701471e-09 4.59281300e-09] [-3.29587927e-46 -2.73701471e-09 4.59281300e-09] [ 3.29587927e-46 2.73701471e-09 -4.59281300e-09] [-3.29587927e-46 -2.73701471e-09 -4.59281300e-09] [-5.13181459e-32 2.73701471e-09 4.59281300e-09] [-3.20738412e-32 -2.73701471e-09 4.59281300e-09] [ 3.29587927e-46 2.73701471e-09 -4.59281300e-09] [-1.28295365e-32 -2.73701471e-09 -4.59281300e-09] [ 3.79819752e-09 5.78099438e-09 0.00000000e+00] [-3.79819752e-09 -5.78099438e-09 0.00000000e+00] [-3.79819752e-09 5.78099438e-09 -9.84561167e-31] [ 3.79819752e-09 -5.78099438e-09 9.84561167e-31] [ 3.79819752e-09 5.78099438e-09 0.00000000e+00] [-3.79819752e-09 -5.78099438e-09 4.92280583e-31] [-3.79819752e-09 5.78099438e-09 -9.84561167e-31] [ 3.79819752e-09 -5.78099438e-09 4.92280583e-31] [ 2.66738952e-09 -7.46067236e-09 -3.07675365e-32] [-2.66738952e-09 7.46067236e-09 0.00000000e+00] [-2.66738952e-09 -7.46067236e-09 1.53837682e-32] [ 2.66738952e-09 7.46067236e-09 0.00000000e+00] [ 2.66738952e-09 -7.46067236e-09 -4.61513047e-32] [-2.66738952e-09 7.46067236e-09 0.00000000e+00] [-2.66738952e-09 -7.46067236e-09 0.00000000e+00] [ 2.66738952e-09 7.46067236e-09 0.00000000e+00] [-8.81457001e-10 5.52632380e-09 -2.01957111e-09] [ 8.81457001e-10 -5.52632380e-09 -2.01957111e-09] [ 8.81457001e-10 5.52632380e-09 2.01957111e-09] [-8.81457001e-10 -5.52632380e-09 2.01957111e-09] [-8.81457001e-10 5.52632380e-09 -2.01957111e-09] [ 8.81457001e-10 -5.52632380e-09 -2.01957111e-09] [ 8.81457001e-10 5.52632380e-09 2.01957111e-09] [-8.81457001e-10 -5.52632380e-09 2.01957111e-09] [ 8.81457001e-10 -5.52632380e-09 2.01957111e-09] [-8.81457001e-10 5.52632380e-09 2.01957111e-09] [-8.81457001e-10 -5.52632380e-09 -2.01957111e-09] [ 8.81457001e-10 5.52632380e-09 -2.01957111e-09] [ 8.81457001e-10 -5.52632380e-09 2.01957111e-09] [-8.81457001e-10 5.52632380e-09 2.01957111e-09] [-8.81457001e-10 -5.52632380e-09 -2.01957111e-09] [ 8.81457001e-10 5.52632380e-09 -2.01957111e-09] [ 2.65374938e-09 -2.53396683e-09 5.36995953e-11] [-2.65374938e-09 2.53396683e-09 5.36995953e-11] [-2.65374938e-09 -2.53396683e-09 -5.36995953e-11] [ 2.65374938e-09 2.53396683e-09 -5.36995953e-11] [ 2.65374938e-09 -2.53396683e-09 5.36995953e-11] [-2.65374938e-09 2.53396683e-09 5.36995953e-11] [-2.65374938e-09 -2.53396683e-09 -5.36995953e-11] [ 2.65374938e-09 2.53396683e-09 -5.36995953e-11] [-2.65374938e-09 2.53396683e-09 -5.36995953e-11] [ 2.65374938e-09 -2.53396683e-09 -5.36995953e-11] [ 2.65374938e-09 2.53396683e-09 5.36995953e-11] [-2.65374938e-09 -2.53396683e-09 5.36995953e-11] [-2.65374938e-09 2.53396683e-09 -5.36995953e-11] [ 2.65374938e-09 -2.53396683e-09 -5.36995953e-11] [ 2.65374938e-09 2.53396683e-09 5.36995953e-11] [-2.65374938e-09 -2.53396683e-09 5.36995953e-11] [-5.29923076e-11 4.13251148e-09 -4.24384767e-09] [ 5.29923076e-11 -4.13251148e-09 -4.24384767e-09] [ 5.29923076e-11 4.13251148e-09 4.24384767e-09] [-5.29923076e-11 -4.13251148e-09 4.24384767e-09] [-5.29923076e-11 4.13251148e-09 -4.24384767e-09] [ 5.29923076e-11 -4.13251148e-09 -4.24384767e-09] [ 5.29923076e-11 4.13251148e-09 4.24384767e-09] [-5.29923076e-11 -4.13251148e-09 4.24384767e-09] [ 5.29923076e-11 -4.13251148e-09 4.24384767e-09] [-5.29923076e-11 4.13251148e-09 4.24384767e-09] [-5.29923076e-11 -4.13251148e-09 -4.24384767e-09] [ 5.29923076e-11 4.13251148e-09 -4.24384767e-09] [ 5.29923076e-11 -4.13251148e-09 4.24384767e-09] [-5.29923076e-11 4.13251148e-09 4.24384767e-09] [-5.29923076e-11 -4.13251148e-09 -4.24384767e-09] [ 5.29923076e-11 4.13251148e-09 -4.24384767e-09]] stress = [ 1.24581512e-12 -1.23296744e-10 3.43291081e-11 0.00000000e+00 0.00000000e+00 -1.80410994e-36] energy per atom = -4.241068812212034 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0