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 15:37:37 -416.210714 0.624239 BFGS: 1 15:37:37 -416.307216 0.362619 BFGS: 2 15:37:37 -416.371421 0.282844 BFGS: 3 15:37:38 -416.384597 0.283020 BFGS: 4 15:37:38 -416.404544 0.270381 BFGS: 5 15:37:38 -416.417479 0.255056 BFGS: 6 15:37:38 -416.433256 0.234253 BFGS: 7 15:37:38 -416.445521 0.221354 BFGS: 8 15:37:39 -416.456025 0.216060 BFGS: 9 15:37:39 -416.465572 0.214832 BFGS: 10 15:37:39 -416.478228 0.211058 BFGS: 11 15:37:39 -416.493442 0.199982 BFGS: 12 15:37:39 -416.508595 0.183277 BFGS: 13 15:37:39 -416.523355 0.162650 BFGS: 14 15:37:40 -416.536907 0.139650 BFGS: 15 15:37:40 -416.548614 0.115532 BFGS: 16 15:37:40 -416.558190 0.091310 BFGS: 17 15:37:40 -416.565757 0.076295 BFGS: 18 15:37:40 -416.571257 0.074687 BFGS: 19 15:37:41 -416.575951 0.073957 BFGS: 20 15:37:41 -416.580421 0.061798 BFGS: 21 15:37:41 -416.583481 0.048293 BFGS: 22 15:37:41 -416.585878 0.046754 BFGS: 23 15:37:41 -416.587357 0.040366 BFGS: 24 15:37:42 -416.588123 0.032988 BFGS: 25 15:37:42 -416.588585 0.027818 BFGS: 26 15:37:42 -416.589051 0.024388 BFGS: 27 15:37:42 -416.589546 0.024005 BFGS: 28 15:37:42 -416.589963 0.024748 BFGS: 29 15:37:42 -416.590234 0.026846 BFGS: 30 15:37:43 -416.590399 0.027695 BFGS: 31 15:37:43 -416.590508 0.027009 BFGS: 32 15:37:43 -416.590596 0.025386 BFGS: 33 15:37:43 -416.590695 0.023821 BFGS: 34 15:37:43 -416.590861 0.023450 BFGS: 35 15:37:44 -416.591187 0.022670 BFGS: 36 15:37:44 -416.591815 0.029121 BFGS: 37 15:37:44 -416.592823 0.030579 BFGS: 38 15:37:44 -416.593929 0.029054 BFGS: 39 15:37:44 -416.594630 0.021909 BFGS: 40 15:37:45 -416.594913 0.014482 BFGS: 41 15:37:45 -416.595052 0.010788 BFGS: 42 15:37:45 -416.595174 0.010762 BFGS: 43 15:37:45 -416.595280 0.009743 BFGS: 44 15:37:45 -416.595373 0.010545 BFGS: 45 15:37:45 -416.595472 0.010685 BFGS: 46 15:37:46 -416.595580 0.010091 BFGS: 47 15:37:46 -416.595662 0.007174 BFGS: 48 15:37:46 -416.595697 0.003184 BFGS: 49 15:37:46 -416.595706 0.002015 BFGS: 50 15:37:46 -416.595709 0.001694 BFGS: 51 15:37:47 -416.595712 0.001319 BFGS: 52 15:37:47 -416.595715 0.001081 BFGS: 53 15:37:47 -416.595716 0.000751 BFGS: 54 15:37:47 -416.595716 0.000592 BFGS: 55 15:37:47 -416.595716 0.000578 BFGS: 56 15:37:47 -416.595716 0.000533 BFGS: 57 15:37:48 -416.595716 0.000491 BFGS: 58 15:37:48 -416.595716 0.000473 BFGS: 59 15:37:48 -416.595716 0.000476 BFGS: 60 15:37:48 -416.595716 0.000487 BFGS: 61 15:37:48 -416.595716 0.000503 BFGS: 62 15:37:49 -416.595716 0.000517 BFGS: 63 15:37:49 -416.595717 0.000580 BFGS: 64 15:37:49 -416.595717 0.000801 BFGS: 65 15:37:49 -416.595717 0.000894 BFGS: 66 15:37:49 -416.595718 0.000624 BFGS: 67 15:37:49 -416.595718 0.000217 BFGS: 68 15:37:50 -416.595718 0.000049 BFGS: 69 15:37:50 -416.595718 0.000026 BFGS: 70 15:37:50 -416.595718 0.000009 BFGS: 71 15:37:50 -416.595718 0.000002 BFGS: 72 15:37:50 -416.595718 0.000001 BFGS: 73 15:37:51 -416.595718 0.000001 BFGS: 74 15:37:51 -416.595718 0.000000 BFGS: 75 15:37:51 -416.595718 0.000000 BFGS: 76 15:37:51 -416.595718 0.000000 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