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 09:42:48 -389.817741 0.584654 BFGS: 1 09:42:49 -389.903928 0.351801 BFGS: 2 09:42:50 -389.967289 0.265112 BFGS: 3 09:42:50 -389.979206 0.265604 BFGS: 4 09:42:50 -389.998012 0.254238 BFGS: 5 09:42:50 -390.009414 0.240553 BFGS: 6 09:42:51 -390.023982 0.220919 BFGS: 7 09:42:51 -390.035607 0.208214 BFGS: 8 09:42:51 -390.045504 0.203019 BFGS: 9 09:42:51 -390.053855 0.202705 BFGS: 10 09:42:52 -390.064366 0.201228 BFGS: 11 09:42:52 -390.078512 0.192656 BFGS: 12 09:42:52 -390.092510 0.177766 BFGS: 13 09:42:52 -390.106417 0.158407 BFGS: 14 09:42:53 -390.119429 0.136357 BFGS: 15 09:42:53 -390.130851 0.113092 BFGS: 16 09:42:53 -390.140343 0.089788 BFGS: 17 09:42:53 -390.147949 0.075747 BFGS: 18 09:42:53 -390.153651 0.074412 BFGS: 19 09:42:53 -390.158041 0.073309 BFGS: 20 09:42:53 -390.162468 0.060989 BFGS: 21 09:42:54 -390.165517 0.048633 BFGS: 22 09:42:54 -390.168162 0.047281 BFGS: 23 09:42:54 -390.169930 0.040634 BFGS: 24 09:42:54 -390.170875 0.032470 BFGS: 25 09:42:54 -390.171373 0.027014 BFGS: 26 09:42:54 -390.171804 0.023784 BFGS: 27 09:42:54 -390.172262 0.022738 BFGS: 28 09:42:55 -390.172690 0.023863 BFGS: 29 09:42:55 -390.173017 0.025705 BFGS: 30 09:42:55 -390.173236 0.026511 BFGS: 31 09:42:55 -390.173374 0.025791 BFGS: 32 09:42:55 -390.173465 0.024214 BFGS: 33 09:42:55 -390.173541 0.022557 BFGS: 34 09:42:55 -390.173636 0.022052 BFGS: 35 09:42:55 -390.173802 0.021083 BFGS: 36 09:42:55 -390.174131 0.022023 BFGS: 37 09:42:55 -390.174753 0.026297 BFGS: 38 09:42:55 -390.175709 0.030785 BFGS: 39 09:42:55 -390.176698 0.029971 BFGS: 40 09:42:55 -390.177295 0.020360 BFGS: 41 09:42:55 -390.177545 0.013093 BFGS: 42 09:42:55 -390.177685 0.009993 BFGS: 43 09:42:55 -390.177805 0.010315 BFGS: 44 09:42:56 -390.177900 0.008423 BFGS: 45 09:42:56 -390.177980 0.009742 BFGS: 46 09:42:56 -390.178071 0.009593 BFGS: 47 09:42:56 -390.178179 0.009914 BFGS: 48 09:42:56 -390.178267 0.007161 BFGS: 49 09:42:56 -390.178306 0.003557 BFGS: 50 09:42:56 -390.178317 0.002069 BFGS: 51 09:42:56 -390.178321 0.001940 BFGS: 52 09:42:57 -390.178324 0.001802 BFGS: 53 09:42:57 -390.178327 0.001261 BFGS: 54 09:42:57 -390.178328 0.000920 BFGS: 55 09:42:57 -390.178329 0.000602 BFGS: 56 09:42:57 -390.178329 0.000543 BFGS: 57 09:42:57 -390.178329 0.000483 BFGS: 58 09:42:57 -390.178329 0.000445 BFGS: 59 09:42:57 -390.178329 0.000438 BFGS: 60 09:42:57 -390.178329 0.000452 BFGS: 61 09:42:57 -390.178329 0.000467 BFGS: 62 09:42:57 -390.178329 0.000479 BFGS: 63 09:42:57 -390.178329 0.000484 BFGS: 64 09:42:57 -390.178329 0.000475 BFGS: 65 09:42:57 -390.178330 0.000693 BFGS: 66 09:42:58 -390.178330 0.000902 BFGS: 67 09:42:58 -390.178330 0.000871 BFGS: 68 09:42:58 -390.178331 0.000513 BFGS: 69 09:42:58 -390.178331 0.000143 BFGS: 70 09:42:58 -390.178331 0.000047 BFGS: 71 09:42:58 -390.178331 0.000017 BFGS: 72 09:42:58 -390.178331 0.000008 BFGS: 73 09:42:58 -390.178331 0.000004 BFGS: 74 09:42:58 -390.178331 0.000002 BFGS: 75 09:42:59 -390.178331 0.000000 BFGS: 76 09:42:59 -390.178331 0.000000 BFGS: 77 09:42:59 -390.178331 0.000000 BFGS: 78 09:42:59 -390.178331 0.000000 Minimization converged after 78 steps. Maximum force component: 7.460653935564374e-09 eV/Angstrom Maximum stress component: 1.2329676530355142e-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 = [[0.00000000e+00 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 1.09661815e-36] [6.01920089e-01 1.38122874e-16 5.00000000e-01] [8.98079911e-01 5.00000000e-01 9.13843363e-37] [1.01920089e-01 5.00000000e-01 5.00000000e-01] [6.01920089e-01 1.38122874e-16 0.00000000e+00] [3.98079911e-01 1.38122874e-16 5.00000000e-01] [1.01920089e-01 5.00000000e-01 9.42232191e-38] [8.98079911e-01 5.00000000e-01 5.00000000e-01] [1.04821609e-38 7.54073241e-01 5.59391363e-01] [0.00000000e+00 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] [1.86380296e-37 5.82473832e-01 6.30352506e-01] [3.56494634e-37 4.17526168e-01 1.30352506e-01] [1.72795706e-37 5.82473832e-01 8.69647494e-01] [3.10876133e-37 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, -5.705702787390959e-37, 0.0], [-1.2834364318076592e-36, 12.820264748344647, 0.0], [0.0, 0.0, 9.984636434133945]]) forces = [[-4.10545167e-31 -1.98406921e-09 0.00000000e+00] [ 4.10545167e-31 1.98406921e-09 0.00000000e+00] [-4.10545167e-31 -1.98406921e-09 0.00000000e+00] [ 4.10545167e-31 1.98406921e-09 0.00000000e+00] [-1.23023331e-09 4.21488898e-47 0.00000000e+00] [ 1.23023331e-09 -4.21488898e-47 0.00000000e+00] [-1.23023331e-09 7.90109817e-32 0.00000000e+00] [ 1.23023331e-09 -4.21488898e-47 0.00000000e+00] [ 1.23023331e-09 -4.21488898e-47 0.00000000e+00] [-1.23023331e-09 4.21488898e-47 0.00000000e+00] [ 1.23023331e-09 -4.21488898e-47 0.00000000e+00] [-1.23023331e-09 7.90109817e-32 0.00000000e+00] [ 2.56638028e-46 -2.56356091e-09 5.46102686e-10] [-2.56638028e-46 2.56356091e-09 5.46102686e-10] [ 2.56638028e-46 -2.56356091e-09 -5.46102686e-10] [-2.56638028e-46 2.56356091e-09 -5.46102686e-10] [ 2.56638028e-46 -2.56356091e-09 5.46102686e-10] [-2.56638028e-46 2.56356091e-09 5.46102686e-10] [ 2.56638028e-46 -2.56356091e-09 -5.46102686e-10] [-2.56638028e-46 2.56356091e-09 -5.46102686e-10] [-2.74001250e-46 2.73700238e-09 4.59280383e-09] [ 2.74001250e-46 -2.73700238e-09 4.59280383e-09] [-2.74001250e-46 2.73700238e-09 -4.59280383e-09] [ 2.74001250e-46 -2.73700238e-09 -4.59280383e-09] [-2.74001250e-46 2.73700238e-09 4.59280383e-09] [ 2.74001250e-46 -2.73700238e-09 4.59280383e-09] [-2.74001250e-46 2.73700238e-09 -4.59280383e-09] [ 2.74001250e-46 -2.73700238e-09 -4.59280383e-09] [ 3.79820121e-09 5.78097837e-09 -9.84561167e-31] [-3.79820121e-09 -5.78097837e-09 7.38420875e-31] [-3.79820121e-09 5.78097837e-09 1.96912233e-30] [ 3.79820121e-09 -5.78097837e-09 -1.47684175e-30] [ 3.79820121e-09 5.78097837e-09 -9.84561167e-31] [-3.79820121e-09 -5.78097837e-09 1.23070146e-30] [-3.79820121e-09 5.78097837e-09 9.84561167e-31] [ 3.79820121e-09 -5.78097837e-09 -9.84561167e-31] [ 2.66738345e-09 -7.46065394e-09 4.92280583e-31] [-2.66738345e-09 7.46065394e-09 2.46140292e-31] [-2.66738345e-09 -7.46065394e-09 9.84561167e-31] [ 2.66738345e-09 7.46065394e-09 -2.46140292e-31] [ 2.66738345e-09 -7.46065394e-09 0.00000000e+00] [-2.66738345e-09 7.46065394e-09 0.00000000e+00] [-2.66738345e-09 -7.46065394e-09 4.92280583e-31] [ 2.66738345e-09 7.46065394e-09 1.47684175e-30] [-8.81460214e-10 5.52630968e-09 -2.01958495e-09] [ 8.81460214e-10 -5.52630968e-09 -2.01958495e-09] [ 8.81460214e-10 5.52630968e-09 2.01958495e-09] [-8.81460214e-10 -5.52630968e-09 2.01958495e-09] [-8.81460214e-10 5.52630968e-09 -2.01958495e-09] [ 8.81460214e-10 -5.52630968e-09 -2.01958495e-09] [ 8.81460214e-10 5.52630968e-09 2.01958495e-09] [-8.81460214e-10 -5.52630968e-09 2.01958495e-09] [ 8.81460214e-10 -5.52630968e-09 2.01958495e-09] [-8.81460214e-10 5.52630968e-09 2.01958495e-09] [-8.81460214e-10 -5.52630968e-09 -2.01958495e-09] [ 8.81460214e-10 5.52630968e-09 -2.01958495e-09] [ 8.81460214e-10 -5.52630968e-09 2.01958495e-09] [-8.81460214e-10 5.52630968e-09 2.01958495e-09] [-8.81460214e-10 -5.52630968e-09 -2.01958495e-09] [ 8.81460214e-10 5.52630968e-09 -2.01958495e-09] [ 2.65375353e-09 -2.53396092e-09 5.37052348e-11] [-2.65375353e-09 2.53396092e-09 5.37052348e-11] [-2.65375353e-09 -2.53396092e-09 -5.37052348e-11] [ 2.65375353e-09 2.53396092e-09 -5.37052348e-11] [ 2.65375353e-09 -2.53396092e-09 5.37052348e-11] [-2.65375353e-09 2.53396092e-09 5.37052348e-11] [-2.65375353e-09 -2.53396092e-09 -5.37052348e-11] [ 2.65375353e-09 2.53396092e-09 -5.37052348e-11] [-2.65375353e-09 2.53396092e-09 -5.37052348e-11] [ 2.65375353e-09 -2.53396092e-09 -5.37052348e-11] [ 2.65375353e-09 2.53396092e-09 5.37052348e-11] [-2.65375353e-09 -2.53396092e-09 5.37052348e-11] [-2.65375353e-09 2.53396092e-09 -5.37052348e-11] [ 2.65375353e-09 -2.53396092e-09 -5.37052348e-11] [ 2.65375353e-09 2.53396092e-09 5.37052348e-11] [-2.65375353e-09 -2.53396092e-09 5.37052348e-11] [-5.29975205e-11 4.13250823e-09 -4.24386708e-09] [ 5.29975205e-11 -4.13250823e-09 -4.24386708e-09] [ 5.29975205e-11 4.13250823e-09 4.24386708e-09] [-5.29975205e-11 -4.13250823e-09 4.24386708e-09] [-5.29975205e-11 4.13250823e-09 -4.24386708e-09] [ 5.29975205e-11 -4.13250823e-09 -4.24386708e-09] [ 5.29975205e-11 4.13250823e-09 4.24386708e-09] [-5.29975205e-11 -4.13250823e-09 4.24386708e-09] [ 5.29975205e-11 -4.13250823e-09 4.24386708e-09] [-5.29975205e-11 4.13250823e-09 4.24386708e-09] [-5.29975205e-11 -4.13250823e-09 -4.24386708e-09] [ 5.29975205e-11 4.13250823e-09 -4.24386708e-09] [ 5.29975205e-11 -4.13250823e-09 4.24386708e-09] [-5.29975205e-11 4.13250823e-09 4.24386708e-09] [-5.29975205e-11 -4.13250823e-09 -4.24386708e-09] [ 5.29975205e-11 4.13250823e-09 -4.24386708e-09]] stress = [ 1.24579596e-12 -1.23296765e-10 3.43290693e-11 0.00000000e+00 0.00000000e+00 2.30926072e-34] energy per atom = -4.241068812212036 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0