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_BalamaneHaliciogluTiller_1992_Si__MO_113686039439_005 ==== 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 16:47:39 -416.210714 0.6242 BFGS: 1 16:47:40 -416.307216 0.3626 BFGS: 2 16:47:41 -416.371421 0.2828 BFGS: 3 16:47:41 -416.384597 0.2830 BFGS: 4 16:47:41 -416.404544 0.2704 BFGS: 5 16:47:42 -416.417479 0.2551 BFGS: 6 16:47:42 -416.433256 0.2343 BFGS: 7 16:47:42 -416.445521 0.2214 BFGS: 8 16:47:42 -416.456025 0.2161 BFGS: 9 16:47:42 -416.465572 0.2148 BFGS: 10 16:47:42 -416.478228 0.2111 BFGS: 11 16:47:43 -416.493442 0.2000 BFGS: 12 16:47:43 -416.508595 0.1833 BFGS: 13 16:47:43 -416.523355 0.1627 BFGS: 14 16:47:43 -416.536907 0.1396 BFGS: 15 16:47:43 -416.548614 0.1155 BFGS: 16 16:47:44 -416.558190 0.0913 BFGS: 17 16:47:44 -416.565757 0.0763 BFGS: 18 16:47:44 -416.571257 0.0747 BFGS: 19 16:47:44 -416.575951 0.0740 BFGS: 20 16:47:44 -416.580421 0.0618 BFGS: 21 16:47:45 -416.583481 0.0483 BFGS: 22 16:47:45 -416.585878 0.0468 BFGS: 23 16:47:45 -416.587357 0.0404 BFGS: 24 16:47:46 -416.588123 0.0330 BFGS: 25 16:47:46 -416.588585 0.0278 BFGS: 26 16:47:46 -416.589051 0.0244 BFGS: 27 16:47:46 -416.589546 0.0240 BFGS: 28 16:47:47 -416.589963 0.0247 BFGS: 29 16:47:47 -416.590234 0.0268 BFGS: 30 16:47:47 -416.590399 0.0277 BFGS: 31 16:47:47 -416.590508 0.0270 BFGS: 32 16:47:48 -416.590596 0.0254 BFGS: 33 16:47:48 -416.590695 0.0238 BFGS: 34 16:47:48 -416.590861 0.0235 BFGS: 35 16:47:48 -416.591187 0.0227 BFGS: 36 16:47:48 -416.591815 0.0291 BFGS: 37 16:47:49 -416.592823 0.0306 BFGS: 38 16:47:49 -416.593929 0.0291 BFGS: 39 16:47:50 -416.594630 0.0219 BFGS: 40 16:47:50 -416.594913 0.0145 BFGS: 41 16:47:50 -416.595052 0.0108 BFGS: 42 16:47:50 -416.595174 0.0108 BFGS: 43 16:47:51 -416.595280 0.0097 BFGS: 44 16:47:51 -416.595373 0.0105 BFGS: 45 16:47:52 -416.595472 0.0107 BFGS: 46 16:47:52 -416.595580 0.0101 BFGS: 47 16:47:52 -416.595662 0.0072 BFGS: 48 16:47:52 -416.595697 0.0032 BFGS: 49 16:47:52 -416.595706 0.0020 BFGS: 50 16:47:53 -416.595709 0.0017 BFGS: 51 16:47:53 -416.595712 0.0013 BFGS: 52 16:47:53 -416.595715 0.0011 BFGS: 53 16:47:53 -416.595716 0.0008 BFGS: 54 16:47:54 -416.595716 0.0006 BFGS: 55 16:47:54 -416.595716 0.0006 BFGS: 56 16:47:54 -416.595716 0.0005 BFGS: 57 16:47:55 -416.595716 0.0005 BFGS: 58 16:47:55 -416.595716 0.0005 BFGS: 59 16:47:55 -416.595716 0.0005 BFGS: 60 16:47:56 -416.595716 0.0005 BFGS: 61 16:47:56 -416.595716 0.0005 BFGS: 62 16:47:56 -416.595716 0.0005 BFGS: 63 16:47:56 -416.595717 0.0006 BFGS: 64 16:47:57 -416.595717 0.0008 BFGS: 65 16:47:57 -416.595717 0.0009 BFGS: 66 16:47:57 -416.595718 0.0006 BFGS: 67 16:47:57 -416.595718 0.0002 BFGS: 68 16:47:57 -416.595718 0.0000 BFGS: 69 16:47:57 -416.595718 0.0000 BFGS: 70 16:47:58 -416.595718 0.0000 BFGS: 71 16:47:58 -416.595718 0.0000 BFGS: 72 16:47:58 -416.595718 0.0000 BFGS: 73 16:47:59 -416.595718 0.0000 BFGS: 74 16:47:59 -416.595718 0.0000 BFGS: 75 16:47:59 -416.595718 0.0000 BFGS: 76 16:47:59 -416.595718 0.0000 Minimization converged after 76 steps. Maximum force component: 3.6850347570032724e-09 eV/Angstrom Maximum stress component: 8.034444852574241e-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 = [[3.17970074e-36 1.43829168e-01 2.50000000e-01] [1.97127454e-36 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 8.77947343e-38] [3.98079911e-01 1.38122874e-16 5.00000000e-01] [1.01920089e-01 5.00000000e-01 0.00000000e+00] [8.98079911e-01 5.00000000e-01 5.00000000e-01] [1.09591356e-36 7.54073241e-01 5.59391363e-01] [1.36912342e-36 2.45926759e-01 5.93913627e-02] [0.00000000e+00 7.54073241e-01 9.40608637e-01] [7.81307680e-37 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] [4.57526236e-37 5.82473832e-01 6.30352506e-01] [1.16686521e-36 4.17526168e-01 1.30352506e-01] [0.00000000e+00 5.82473832e-01 8.69647494e-01] [1.18835094e-36 4.17526168e-01 3.69647494e-01] [5.00000000e-01 8.24738317e-02 6.30352506e-01] [5.00000000e-01 9.17526168e-01 1.30352506e-01] [5.00000000e-01 8.24738317e-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([[16.65369047327948, -1.4441007126956435e-37, 0.0], [6.878547715081718e-37, 12.820264748821447, 0.0], [0.0, 0.0, 9.984636433783333]]) forces = [[-3.15241005e-47 -5.87547446e-10 0.00000000e+00] [ 3.15241005e-47 5.87547446e-10 0.00000000e+00] [-3.15241005e-47 -5.87547446e-10 0.00000000e+00] [ 3.15241005e-47 5.87547446e-10 0.00000000e+00] [-2.01207585e-10 -3.16043927e-31 7.38420875e-31] [ 2.01207585e-10 -1.74474251e-48 0.00000000e+00] [-2.01207585e-10 -6.32087853e-31 4.92280583e-31] [ 2.01207585e-10 -1.74474251e-48 0.00000000e+00] [ 2.01207585e-10 3.16043927e-31 2.46140292e-31] [-2.01207585e-10 1.74474251e-48 -9.84561167e-31] [ 2.01207585e-10 6.32087853e-31 0.00000000e+00] [-2.01207585e-10 1.74474251e-48 -9.84561167e-31] [-1.15522831e-47 -2.15311914e-10 -1.27776089e-09] [ 1.15522831e-47 2.15311914e-10 -1.27776089e-09] [-1.15522831e-47 -2.15311914e-10 1.27776089e-09] [ 1.15522831e-47 2.15311914e-10 1.27776089e-09] [-2.05272583e-31 -2.15311914e-10 -1.27776089e-09] [ 1.15522831e-47 2.15311914e-10 -1.27776089e-09] [-1.15522831e-47 -2.15311914e-10 1.27776089e-09] [ 1.15522831e-47 2.15311914e-10 1.27776089e-09] [-1.31632339e-47 -2.45336880e-10 -6.64193259e-10] [ 1.31632339e-47 2.45336880e-10 -6.64193259e-10] [-1.31632339e-47 -2.45336880e-10 6.64193259e-10] [ 1.31632339e-47 2.45336880e-10 6.64193259e-10] [-1.31632339e-47 -2.45336880e-10 -6.64193259e-10] [ 1.31632339e-47 2.45336880e-10 -6.64193259e-10] [-1.31632339e-47 -2.45336880e-10 6.64193259e-10] [ 1.31632339e-47 2.45336880e-10 6.64193259e-10] [ 4.18746651e-10 1.66755986e-09 0.00000000e+00] [-4.18746651e-10 -1.66755986e-09 0.00000000e+00] [-4.18746651e-10 1.66755986e-09 0.00000000e+00] [ 4.18746651e-10 -1.66755986e-09 0.00000000e+00] [ 4.18746651e-10 1.66755986e-09 0.00000000e+00] [-4.18746651e-10 -1.66755986e-09 0.00000000e+00] [-4.18746651e-10 1.66755986e-09 0.00000000e+00] [ 4.18746651e-10 -1.66755986e-09 0.00000000e+00] [ 3.40731370e-09 -3.32591718e-09 0.00000000e+00] [-3.40731370e-09 3.32591718e-09 0.00000000e+00] [-3.40731370e-09 -3.32591718e-09 0.00000000e+00] [ 3.40731370e-09 3.32591718e-09 0.00000000e+00] [ 3.40731370e-09 -3.32591718e-09 0.00000000e+00] [-3.40731370e-09 3.32591718e-09 0.00000000e+00] [-3.40731370e-09 -3.32591718e-09 0.00000000e+00] [ 3.40731370e-09 3.32591718e-09 0.00000000e+00] [-2.60508902e-09 7.96840566e-10 -1.27678333e-09] [ 2.60508902e-09 -7.96840566e-10 -1.27678333e-09] [ 2.60508902e-09 7.96840566e-10 1.27678333e-09] [-2.60508902e-09 -7.96840566e-10 1.27678333e-09] [-2.60508902e-09 7.96840566e-10 -1.27678333e-09] [ 2.60508902e-09 -7.96840566e-10 -1.27678333e-09] [ 2.60508902e-09 7.96840566e-10 1.27678333e-09] [-2.60508902e-09 -7.96840566e-10 1.27678333e-09] [ 2.60508902e-09 -7.96840566e-10 1.27678333e-09] [-2.60508902e-09 7.96840566e-10 1.27678333e-09] [-2.60508902e-09 -7.96840566e-10 -1.27678333e-09] [ 2.60508902e-09 7.96840566e-10 -1.27678333e-09] [ 2.60508902e-09 -7.96840566e-10 1.27678333e-09] [-2.60508902e-09 7.96840566e-10 1.27678333e-09] [-2.60508902e-09 -7.96840566e-10 -1.27678333e-09] [ 2.60508902e-09 7.96840566e-10 -1.27678333e-09] [ 2.73621173e-09 -1.61530734e-09 5.17693722e-10] [-2.73621173e-09 1.61530734e-09 5.17693722e-10] [-2.73621173e-09 -1.61530734e-09 -5.17693722e-10] [ 2.73621173e-09 1.61530734e-09 -5.17693722e-10] [ 2.73621173e-09 -1.61530734e-09 5.17693722e-10] [-2.73621173e-09 1.61530734e-09 5.17693722e-10] [-2.73621173e-09 -1.61530734e-09 -5.17693722e-10] [ 2.73621173e-09 1.61530734e-09 -5.17693722e-10] [-2.73621173e-09 1.61530734e-09 -5.17693722e-10] [ 2.73621173e-09 -1.61530734e-09 -5.17693722e-10] [ 2.73621173e-09 1.61530734e-09 5.17693722e-10] [-2.73621173e-09 -1.61530734e-09 5.17693722e-10] [-2.73621173e-09 1.61530734e-09 -5.17693722e-10] [ 2.73621173e-09 -1.61530734e-09 -5.17693722e-10] [ 2.73621173e-09 1.61530734e-09 5.17693722e-10] [-2.73621173e-09 -1.61530734e-09 5.17693722e-10] [-3.68503476e-09 1.83297426e-09 -2.88308762e-09] [ 3.68503476e-09 -1.83297426e-09 -2.88308762e-09] [ 3.68503476e-09 1.83297426e-09 2.88308762e-09] [-3.68503476e-09 -1.83297426e-09 2.88308762e-09] [-3.68503476e-09 1.83297426e-09 -2.88308762e-09] [ 3.68503476e-09 -1.83297426e-09 -2.88308762e-09] [ 3.68503476e-09 1.83297426e-09 2.88308762e-09] [-3.68503476e-09 -1.83297426e-09 2.88308762e-09] [ 3.68503476e-09 -1.83297426e-09 2.88308762e-09] [-3.68503476e-09 1.83297426e-09 2.88308762e-09] [-3.68503476e-09 -1.83297426e-09 -2.88308762e-09] [ 3.68503476e-09 1.83297426e-09 -2.88308762e-09] [ 3.68503476e-09 -1.83297426e-09 2.88308762e-09] [-3.68503476e-09 1.83297426e-09 2.88308762e-09] [-3.68503476e-09 -1.83297426e-09 -2.88308762e-09] [ 3.68503476e-09 1.83297426e-09 -2.88308762e-09]] stress = [ 8.03444485e-11 -6.32365905e-11 1.36933544e-11 0.00000000e+00 0.00000000e+00 7.21643975e-36] energy per atom = -4.528214325371672 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0