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 15:54:34 -225.749554 3.914114 BFGS: 1 15:54:34 -226.299061 3.650912 BFGS: 2 15:54:34 -226.803064 3.379617 BFGS: 3 15:54:34 -227.263562 3.103077 BFGS: 4 15:54:35 -227.680955 2.823978 BFGS: 5 15:54:35 -228.055581 2.544697 BFGS: 6 15:54:35 -228.387992 2.267274 BFGS: 7 15:54:36 -228.678980 1.993415 BFGS: 8 15:54:36 -228.929555 1.724522 BFGS: 9 15:54:36 -229.140909 1.461724 BFGS: 10 15:54:37 -229.314395 1.205911 BFGS: 11 15:54:37 -229.451504 0.957806 BFGS: 12 15:54:37 -229.553872 0.718046 BFGS: 13 15:54:37 -229.623321 0.487311 BFGS: 14 15:54:37 -229.662047 0.266779 BFGS: 15 15:54:38 -229.673346 0.243952 BFGS: 16 15:54:38 -229.674563 0.255502 BFGS: 17 15:54:38 -229.687405 0.313632 BFGS: 18 15:54:38 -229.698955 0.314480 BFGS: 19 15:54:38 -229.709565 0.287218 BFGS: 20 15:54:39 -229.719470 0.244412 BFGS: 21 15:54:39 -229.728393 0.192202 BFGS: 22 15:54:39 -229.735984 0.133023 BFGS: 23 15:54:40 -229.741887 0.091116 BFGS: 24 15:54:40 -229.745694 0.071175 BFGS: 25 15:54:40 -229.746949 0.046039 BFGS: 26 15:54:40 -229.747631 0.046397 BFGS: 27 15:54:41 -229.748356 0.025321 BFGS: 28 15:54:41 -229.748484 0.008877 BFGS: 29 15:54:41 -229.748519 0.004969 BFGS: 30 15:54:42 -229.748525 0.002943 BFGS: 31 15:54:42 -229.748528 0.001386 BFGS: 32 15:54:42 -229.748529 0.000851 BFGS: 33 15:54:42 -229.748529 0.000409 BFGS: 34 15:54:43 -229.748529 0.000158 BFGS: 35 15:54:43 -229.748529 0.000057 BFGS: 36 15:54:43 -229.748529 0.000020 BFGS: 37 15:54:43 -229.748529 0.000009 BFGS: 38 15:54:44 -229.748529 0.000005 BFGS: 39 15:54:44 -229.748529 0.000002 BFGS: 40 15:54:44 -229.748529 0.000001 BFGS: 41 15:54:45 -229.748529 0.000000 BFGS: 42 15:54:45 -229.748529 0.000000 BFGS: 43 15:54:45 -229.748529 0.000000 BFGS: 44 15:54:45 -229.748529 0.000000 BFGS: 45 15:54:46 -229.748529 0.000000 Minimization converged after 45 steps. Maximum force component: 7.071855855185946e-09 eV/Angstrom Maximum stress component: 1.602936364922e-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([[2.600127057685991, -2.2149874389337533e-17, -5.107524719262997e-18], [-1.3000635288429951, 2.251776085023352, 5.389179217592735e-18], [-3.1518037718742457e-16, 5.3790541878042645e-17, 31.3402111387046]]) forces = [[-3.55659062e-26 6.06988729e-27 3.53652413e-09] [ 3.55659454e-26 -6.06990580e-27 -3.53652413e-09] [-3.55658635e-26 6.06986262e-27 3.53652413e-09] [ 3.55659062e-26 -6.06988729e-27 -3.53652413e-09] [-3.55658563e-26 6.06983795e-27 3.53652413e-09] [ 3.55658777e-26 -6.06988729e-27 -3.53652413e-09] [ 5.84308274e-26 -9.97229640e-27 -5.81011502e-09] [-5.84309912e-26 9.97224706e-27 5.81011502e-09] [ 5.84309912e-26 -9.97224706e-27 -5.81011502e-09] [-5.84308630e-26 9.97204969e-27 5.81011502e-09] [ 5.84306778e-26 -9.97219771e-27 -5.81011502e-09] [-5.84307918e-26 9.97200034e-27 5.81011502e-09] [ 5.88974676e-26 -1.00519428e-26 -5.85649098e-09] [-5.88974961e-26 1.00519428e-26 5.85649098e-09] [ 5.88974391e-26 -1.00519428e-26 -5.85649098e-09] [-5.88974676e-26 1.00519428e-26 5.85649098e-09] [ 5.88974534e-26 -1.00519674e-26 -5.85649098e-09] [-5.88975531e-26 1.00519428e-26 5.85649098e-09] [-7.11199061e-26 1.21377774e-26 7.07185586e-09] [ 7.11198990e-26 -1.21377650e-26 -7.07185586e-09] [-7.11198990e-26 1.21377897e-26 7.07185586e-09] [ 7.11199061e-26 -1.21377774e-26 -7.07185586e-09] [-7.11198776e-26 1.21377774e-26 7.07185586e-09] [ 7.11198919e-26 -1.21377527e-26 -7.07185586e-09] [-2.74421193e-26 4.68344364e-27 2.72873459e-09] [ 2.74421264e-26 -4.68338196e-27 -2.72873459e-09] [-2.74421407e-26 4.68349298e-27 2.72873459e-09] [ 2.74421905e-26 -4.68341897e-27 -2.72873459e-09] [-2.74421620e-26 4.68346831e-27 2.72873459e-09] [ 2.74421585e-26 -4.68340046e-27 -2.72873459e-09]] stress = [-1.60293636e-10 -1.60293636e-10 1.58160045e-10 8.90944972e-26 -1.55485977e-25 6.54078448e-26] energy per atom = -6.364140453812336 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0