element(s): ['Si'] AFLOW prototype label: A_hR8_148_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827'] model name: SW_BalamaneHaliciogluTiller_1992_Si__MO_113686039439_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0. 0.28578699] [0.73333873 0.76862656 0.24665043]] spacegroup = 148 cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]] ========================================= Step Time Energy fmax BFGS: 0 16:06:44 -103.400659 1.1930 BFGS: 1 16:06:45 -103.552282 1.0810 BFGS: 2 16:06:45 -103.947022 0.9036 BFGS: 3 16:06:45 -104.305720 0.8937 BFGS: 4 16:06:45 -104.665064 0.9760 BFGS: 5 16:06:45 -105.041450 1.0714 BFGS: 6 16:06:45 -105.429760 1.1014 BFGS: 7 16:06:45 -105.796134 0.9834 BFGS: 8 16:06:45 -106.087352 0.6456 BFGS: 9 16:06:45 -106.239279 0.4619 BFGS: 10 16:06:45 -106.274377 0.3650 BFGS: 11 16:06:45 -106.320081 0.1057 BFGS: 12 16:06:45 -106.323741 0.0314 BFGS: 13 16:06:46 -106.324034 0.0303 BFGS: 14 16:06:46 -106.324668 0.0359 BFGS: 15 16:06:46 -106.325148 0.0370 BFGS: 16 16:06:46 -106.325758 0.0402 BFGS: 17 16:06:46 -106.326481 0.0406 BFGS: 18 16:06:46 -106.327402 0.0322 BFGS: 19 16:06:46 -106.328048 0.0315 BFGS: 20 16:06:46 -106.328258 0.0368 BFGS: 21 16:06:46 -106.328307 0.0392 BFGS: 22 16:06:46 -106.328350 0.0404 BFGS: 23 16:06:46 -106.328466 0.0414 BFGS: 24 16:06:46 -106.328719 0.0402 BFGS: 25 16:06:46 -106.329223 0.0371 BFGS: 26 16:06:46 -106.329870 0.0386 BFGS: 27 16:06:46 -106.330319 0.0351 BFGS: 28 16:06:46 -106.330485 0.0311 BFGS: 29 16:06:46 -106.330536 0.0284 BFGS: 30 16:06:46 -106.330611 0.0254 BFGS: 31 16:06:46 -106.330807 0.0195 BFGS: 32 16:06:46 -106.331207 0.0294 BFGS: 33 16:06:46 -106.331837 0.0335 BFGS: 34 16:06:46 -106.332361 0.0227 BFGS: 35 16:06:46 -106.332556 0.0072 BFGS: 36 16:06:47 -106.332581 0.0007 BFGS: 37 16:06:47 -106.332581 0.0000 BFGS: 38 16:06:47 -106.332581 0.0000 BFGS: 39 16:06:47 -106.332581 0.0000 BFGS: 40 16:06:47 -106.332581 0.0000 BFGS: 41 16:06:47 -106.332581 0.0000 BFGS: 42 16:06:47 -106.332581 0.0000 Minimization converged after 42 steps. Maximum force component: 2.4013500134788305e-09 eV/Angstrom Maximum stress component: 6.800965116263576e-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'] basis = [[5.91899733e-32 1.44043743e-31 2.13293072e-01] [6.66666667e-01 3.33333333e-01 5.46626405e-01] [3.33333333e-01 6.66666667e-01 8.79959739e-01] [1.00000000e+00 1.00000000e+00 7.86706928e-01] [6.66666667e-01 3.33333333e-01 1.20040261e-01] [3.33333333e-01 6.66666667e-01 4.53373595e-01] [7.35083775e-01 7.68240556e-01 2.70545661e-01] [2.31759444e-01 9.66843219e-01 2.70545661e-01] [3.31567813e-02 2.64916225e-01 2.70545661e-01] [4.01750442e-01 1.01573890e-01 6.03878995e-01] [8.98426110e-01 3.00176552e-01 6.03878995e-01] [6.99823448e-01 5.98249558e-01 6.03878995e-01] [6.84171082e-02 4.34907223e-01 9.37212328e-01] [5.65092777e-01 6.33509885e-01 9.37212328e-01] [3.66490115e-01 9.31582892e-01 9.37212328e-01] [2.64916225e-01 2.31759444e-01 7.29454339e-01] [7.68240556e-01 3.31567813e-02 7.29454339e-01] [9.66843219e-01 7.35083775e-01 7.29454339e-01] [9.31582892e-01 5.65092777e-01 6.27876721e-02] [4.34907223e-01 3.66490115e-01 6.27876721e-02] [6.33509885e-01 6.84171082e-02 6.27876721e-02] [5.98249558e-01 8.98426110e-01 3.96121005e-01] [1.01573890e-01 6.99823448e-01 3.96121005e-01] [3.00176552e-01 4.01750442e-01 3.96121005e-01]] cellpar = Cell([[9.485640555979737, 9.51011721444284e-14, -3.2170283411532165e-17], [-4.742820277989953, 8.21480569264635, -9.687698197122365e-17], [-1.9342630565471343e-17, 4.658622195902622e-15, 5.543288730756158]]) forces = [[ 4.13515483e-27 -9.95991333e-25 -1.18512884e-09] [ 4.13515483e-27 -9.95991693e-25 -1.18512884e-09] [ 4.13494697e-27 -9.95991333e-25 -1.18512884e-09] [-4.13473912e-27 9.95990973e-25 1.18512884e-09] [-4.13536269e-27 9.95991693e-25 1.18512884e-09] [-4.13473912e-27 9.95990973e-25 1.18512884e-09] [-2.24794814e-09 -9.09139643e-10 8.07036275e-11] [ 1.91131209e-09 -1.49221037e-09 8.07036275e-11] [ 3.36636042e-10 2.40135001e-09 8.07036275e-11] [-2.24794814e-09 -9.09139643e-10 8.07036275e-11] [ 1.91131209e-09 -1.49221037e-09 8.07036275e-11] [ 3.36636042e-10 2.40135001e-09 8.07036275e-11] [-2.24794814e-09 -9.09139643e-10 8.07036275e-11] [ 1.91131209e-09 -1.49221037e-09 8.07036275e-11] [ 3.36636042e-10 2.40135001e-09 8.07036275e-11] [ 2.24794814e-09 9.09139643e-10 -8.07036275e-11] [-1.91131209e-09 1.49221037e-09 -8.07036275e-11] [-3.36636042e-10 -2.40135001e-09 -8.07036275e-11] [ 2.24794814e-09 9.09139643e-10 -8.07036275e-11] [-1.91131209e-09 1.49221037e-09 -8.07036275e-11] [-3.36636042e-10 -2.40135001e-09 -8.07036275e-11] [ 2.24794814e-09 9.09139643e-10 -8.07036275e-11] [-1.91131209e-09 1.49221037e-09 -8.07036275e-11] [-3.36636042e-10 -2.40135001e-09 -8.07036275e-11]] stress = [2.01547502e-11 2.01547502e-11 6.80096512e-11 1.55824444e-26 1.12424961e-26 5.22620273e-27] energy per atom = -4.4305242133413625 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0