element(s): ['C'] AFLOW prototype label: A_hR10_166_5c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.520284', '12.343259', '0.02482583', '0.10867917', '0.15836583', '0.37486231', '0.42531454'] model name: hNN_WenTadmor_2019Grx_C__MO_421038499185_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.52482583] [0. 0. 0.60867917] [0. 0. 0.65836583] [0. 0. 0.87486231] [0. 0. 0.92531454]] spacegroup = 166 cell = [[2.5203, 0, 0], [-1.26015, 2.1826438251579, 0], [0, 0, 31.1085]] ========================================= Step Time Energy fmax BFGS: 0 10:58:34 -225.749554 3.914114 BFGS: 1 10:58:36 -226.299061 3.650912 BFGS: 2 10:58:37 -226.803064 3.379617 BFGS: 3 10:58:39 -227.263562 3.103077 BFGS: 4 10:58:40 -227.680955 2.823978 BFGS: 5 10:58:41 -228.055581 2.544697 BFGS: 6 10:58:43 -228.387992 2.267274 BFGS: 7 10:58:44 -228.678980 1.993415 BFGS: 8 10:58:46 -228.929555 1.724522 BFGS: 9 10:58:47 -229.140909 1.461724 BFGS: 10 10:58:48 -229.314395 1.205911 BFGS: 11 10:58:50 -229.451504 0.957806 BFGS: 12 10:58:51 -229.553872 0.718046 BFGS: 13 10:58:52 -229.623321 0.487311 BFGS: 14 10:58:53 -229.662047 0.266779 BFGS: 15 10:58:54 -229.673346 0.243952 BFGS: 16 10:58:56 -229.674563 0.255502 BFGS: 17 10:58:57 -229.687405 0.313632 BFGS: 18 10:58:58 -229.698955 0.314480 BFGS: 19 10:59:00 -229.709565 0.287218 BFGS: 20 10:59:01 -229.719470 0.244412 BFGS: 21 10:59:02 -229.728393 0.192202 BFGS: 22 10:59:03 -229.735984 0.133023 BFGS: 23 10:59:04 -229.741887 0.091116 BFGS: 24 10:59:06 -229.745694 0.071175 BFGS: 25 10:59:07 -229.746949 0.046039 BFGS: 26 10:59:08 -229.747631 0.046397 BFGS: 27 10:59:10 -229.748356 0.025321 BFGS: 28 10:59:11 -229.748484 0.008877 BFGS: 29 10:59:12 -229.748519 0.004969 BFGS: 30 10:59:14 -229.748525 0.002943 BFGS: 31 10:59:15 -229.748528 0.001386 BFGS: 32 10:59:16 -229.748529 0.000851 BFGS: 33 10:59:18 -229.748529 0.000409 BFGS: 34 10:59:19 -229.748529 0.000158 BFGS: 35 10:59:20 -229.748529 0.000057 BFGS: 36 10:59:22 -229.748529 0.000020 BFGS: 37 10:59:23 -229.748529 0.000009 BFGS: 38 10:59:24 -229.748529 0.000005 BFGS: 39 10:59:25 -229.748529 0.000002 BFGS: 40 10:59:27 -229.748529 0.000001 BFGS: 41 10:59:28 -229.748529 0.000000 BFGS: 42 10:59:29 -229.748529 0.000000 BFGS: 43 10:59:30 -229.748529 0.000000 BFGS: 44 10:59:31 -229.748529 0.000000 BFGS: 45 10:59:33 -229.748529 0.000000 Minimization converged after 45 steps. Maximum force component: 7.071932783486743e-09 eV/Angstrom Maximum stress component: 1.6029798798448086e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 5.24213731e-01] [0.00000000e+00 1.01731947e-16 4.75786269e-01] [6.66666667e-01 3.33333333e-01 8.57547064e-01] [6.66666667e-01 3.33333333e-01 8.09119602e-01] [3.33333333e-01 6.66666667e-01 1.90880398e-01] [3.33333333e-01 6.66666667e-01 1.42452936e-01] [7.38768470e-18 0.00000000e+00 6.08935247e-01] [0.00000000e+00 1.01731947e-16 3.91064753e-01] [6.66666667e-01 3.33333333e-01 9.42268580e-01] [6.66666667e-01 3.33333333e-01 7.24398086e-01] [3.33333333e-01 6.66666667e-01 2.75601914e-01] [3.33333333e-01 6.66666667e-01 5.77314197e-02] [1.17652012e-17 0.00000000e+00 6.57638092e-01] [0.00000000e+00 1.01731947e-16 3.42361908e-01] [6.66666667e-01 3.33333333e-01 9.90971426e-01] [6.66666667e-01 3.33333333e-01 6.75695241e-01] [3.33333333e-01 6.66666667e-01 3.24304759e-01] [3.33333333e-01 6.66666667e-01 9.02857438e-03] [0.00000000e+00 0.00000000e+00 8.75406072e-01] [0.00000000e+00 0.00000000e+00 1.24593928e-01] [6.66666667e-01 3.33333333e-01 2.08739406e-01] [6.66666667e-01 3.33333333e-01 4.57927261e-01] [3.33333333e-01 6.66666667e-01 5.42072739e-01] [3.33333333e-01 6.66666667e-01 7.91260594e-01] [0.00000000e+00 0.00000000e+00 9.24561253e-01] [0.00000000e+00 0.00000000e+00 7.54387475e-02] [6.66666667e-01 3.33333333e-01 2.57894586e-01] [6.66666667e-01 3.33333333e-01 4.08772081e-01] [3.33333333e-01 6.66666667e-01 5.91227919e-01] [3.33333333e-01 6.66666667e-01 7.42105414e-01]] cellpar = Cell([[2.6001270576859894, -3.60099428744952e-17, -1.0017779351684888e-17], [-1.3000635288429943, 2.251776085023353, 1.0299433850005733e-17], [-3.769518118970044e-16, 8.945429633572286e-17, 31.34021113870459]]) forces = [[-4.25365682e-26 1.00942212e-26 3.53656807e-09] [ 4.25367391e-26 -1.00942212e-26 -3.53656807e-09] [-4.25365610e-26 1.00942335e-26 3.53656807e-09] [ 4.25367676e-26 -1.00942705e-26 -3.53656807e-09] [-4.25365682e-26 1.00942212e-26 3.53656807e-09] [ 4.25367676e-26 -1.00942705e-26 -3.53656807e-09] [ 6.98837591e-26 -1.65840852e-26 -5.81025000e-09] [-6.98840155e-26 1.65841839e-26 5.81025000e-09] [ 6.98838588e-26 -1.65841099e-26 -5.81025000e-09] [-6.98841010e-26 1.65842333e-26 5.81025000e-09] [ 6.98839514e-26 -1.65841346e-26 -5.81025000e-09] [-6.98840725e-26 1.65842333e-26 5.81025000e-09] [ 7.04412809e-26 -1.67163665e-26 -5.85656867e-09] [-7.04412952e-26 1.67164405e-26 5.85656867e-09] [ 7.04412667e-26 -1.67163912e-26 -5.85656867e-09] [-7.04412560e-26 1.67164220e-26 5.85656867e-09] [ 7.04412667e-26 -1.67163912e-26 -5.85656867e-09] [-7.04412809e-26 1.67164159e-26 5.85656867e-09] [-8.50593451e-26 2.01854023e-26 7.07193278e-09] [ 8.50593535e-26 -2.01854023e-26 -7.07193278e-09] [-8.50593607e-26 2.01854023e-26 7.07193278e-09] [ 8.50593464e-26 -2.01854023e-26 -7.07193278e-09] [-8.50593464e-26 2.01854023e-26 7.07193278e-09] [ 8.50593346e-26 -2.01854023e-26 -7.07193278e-09] [-3.28204674e-26 7.78857828e-27 2.72872820e-09] [ 3.28203820e-26 -7.78857828e-27 -2.72872820e-09] [-3.28203980e-26 7.78848268e-27 2.72872820e-09] [ 3.28203998e-26 -7.78860295e-27 -2.72872820e-09] [-3.28204247e-26 7.78850427e-27 2.72872820e-09] [ 3.28203677e-26 -7.78862763e-27 -2.72872820e-09]] stress = [-1.60297988e-10 -1.60297988e-10 1.58155127e-10 1.06705551e-25 -1.85989173e-25 3.34770743e-26] energy per atom = -6.3641404538123405 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0