element(s): ['C'] AFLOW prototype label: A_hR14_166_7c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5219588', '17.242372', '0.017784926', '0.172604', '0.20814845', '0.26813059', '0.30367798', '0.41047725', '0.44657679'] model name: DUNN_WenTadmor_2019v1_C__MO_584345505904_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.51778493] [0. 0. 0.672604 ] [0. 0. 0.70814845] [0. 0. 0.76813059] [0. 0. 0.80367798] [0. 0. 0.91047725] [0. 0. 0.94657679]] spacegroup = 166 cell = [[2.522, 0, 0], [-1.261, 2.1841160683444, 0], [0, 0, 43.4846]] ========================================= Step Time Energy fmax BFGS: 0 14:53:56 -317.832965 0.860975 BFGS: 1 14:53:57 -317.870101 0.864650 BFGS: 2 14:53:59 -318.013745 0.878134 BFGS: 3 14:54:00 -318.148809 0.888990 BFGS: 4 14:54:01 -318.276584 0.895647 BFGS: 5 14:54:02 -318.397597 0.896137 BFGS: 6 14:54:04 -318.511813 0.888652 BFGS: 7 14:54:05 -318.618964 0.872144 BFGS: 8 14:54:06 -318.718938 0.846755 BFGS: 9 14:54:07 -318.812072 0.813816 BFGS: 10 14:54:09 -318.899198 0.775362 BFGS: 11 14:54:10 -318.981454 0.733477 BFGS: 12 14:54:11 -319.060017 0.689835 BFGS: 13 14:54:12 -319.135902 0.645519 BFGS: 14 14:54:14 -319.209849 0.601020 BFGS: 15 14:54:15 -319.282305 0.556328 BFGS: 16 14:54:16 -319.353452 0.511084 BFGS: 17 14:54:17 -319.423266 0.506059 BFGS: 18 14:54:18 -319.491580 0.506421 BFGS: 19 14:54:20 -319.558148 0.499268 BFGS: 20 14:54:21 -319.622684 0.484733 BFGS: 21 14:54:22 -319.684892 0.462838 BFGS: 22 14:54:24 -319.744470 0.433438 BFGS: 23 14:54:25 -319.801083 0.396142 BFGS: 24 14:54:26 -319.854285 0.350145 BFGS: 25 14:54:27 -319.903324 0.293745 BFGS: 26 14:54:29 -319.946661 0.222818 BFGS: 27 14:54:30 -319.980343 0.123389 BFGS: 28 14:54:31 -319.991963 0.119562 BFGS: 29 14:54:32 -319.999210 0.101449 BFGS: 30 14:54:33 -320.006393 0.052824 BFGS: 31 14:54:35 -320.007356 0.031322 BFGS: 32 14:54:36 -320.007456 0.028559 BFGS: 33 14:54:37 -320.007554 0.026949 BFGS: 34 14:54:38 -320.007650 0.026248 BFGS: 35 14:54:39 -320.007729 0.026374 BFGS: 36 14:54:40 -320.007802 0.026705 BFGS: 37 14:54:41 -320.007913 0.026718 BFGS: 38 14:54:42 -320.008090 0.025578 BFGS: 39 14:54:44 -320.008305 0.022535 BFGS: 40 14:54:45 -320.008489 0.018421 BFGS: 41 14:54:46 -320.008628 0.015378 BFGS: 42 14:54:47 -320.008764 0.016773 BFGS: 43 14:54:48 -320.008924 0.017795 BFGS: 44 14:54:49 -320.009085 0.018223 BFGS: 45 14:54:50 -320.009209 0.018353 BFGS: 46 14:54:51 -320.009297 0.018097 BFGS: 47 14:54:52 -320.009365 0.012214 BFGS: 48 14:54:53 -320.009406 0.005169 BFGS: 49 14:54:54 -320.009421 0.004792 BFGS: 50 14:54:55 -320.009426 0.002693 BFGS: 51 14:54:56 -320.009428 0.001406 BFGS: 52 14:54:57 -320.009429 0.000567 BFGS: 53 14:54:58 -320.009429 0.000178 BFGS: 54 14:54:59 -320.009429 0.000099 BFGS: 55 14:55:00 -320.009429 0.000073 BFGS: 56 14:55:01 -320.009429 0.000040 BFGS: 57 14:55:02 -320.009429 0.000011 BFGS: 58 14:55:03 -320.009429 0.000004 BFGS: 59 14:55:04 -320.009429 0.000003 BFGS: 60 14:55:05 -320.009429 0.000002 BFGS: 61 14:55:06 -320.009429 0.000001 BFGS: 62 14:55:07 -320.009429 0.000001 BFGS: 63 14:55:08 -320.009429 0.000001 BFGS: 64 14:55:09 -320.009429 0.000000 BFGS: 65 14:55:10 -320.009429 0.000000 BFGS: 66 14:55:11 -320.009429 0.000000 BFGS: 67 14:55:12 -320.009429 0.000000 BFGS: 68 14:55:13 -320.009429 0.000000 BFGS: 69 14:55:14 -320.009429 0.000000 BFGS: 70 14:55:15 -320.009429 0.000000 BFGS: 71 14:55:16 -320.009429 0.000000 BFGS: 72 14:55:16 -320.009429 0.000000 BFGS: 73 14:55:17 -320.009429 0.000000 BFGS: 74 14:55:18 -320.009429 0.000000 BFGS: 75 14:55:19 -320.009429 0.000000 BFGS: 76 14:55:20 -320.009429 0.000000 Minimization converged after 76 steps. Maximum force component: 7.882993255028628e-09 eV/Angstrom Maximum stress component: 9.626407325864774e-11 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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.28536775e-31 7.50406059e-31 5.17842650e-01] [0.00000000e+00 1.01663372e-16 4.82157350e-01] [6.66666667e-01 3.33333333e-01 8.51175983e-01] [6.66666667e-01 3.33333333e-01 8.15490683e-01] [3.33333333e-01 6.66666667e-01 1.84509317e-01] [3.33333333e-01 6.66666667e-01 1.48824017e-01] [3.55063037e-31 1.05166397e-30 6.72731262e-01] [0.00000000e+00 4.82012651e-31 3.27268738e-01] [6.66666667e-01 3.33333333e-01 6.06459505e-03] [6.66666667e-01 3.33333333e-01 6.60602072e-01] [3.33333333e-01 6.66666667e-01 3.39397928e-01] [3.33333333e-01 6.66666667e-01 9.93935405e-01] [1.90164769e-31 1.13930263e-30 7.08558325e-01] [0.00000000e+00 4.54625569e-31 2.91441675e-01] [6.66666667e-01 3.33333333e-01 4.18916585e-02] [6.66666667e-01 3.33333333e-01 6.24775008e-01] [3.33333333e-01 6.66666667e-01 3.75224992e-01] [3.33333333e-01 6.66666667e-01 9.58108341e-01] [1.85080613e-31 1.20503163e-30 7.67603697e-01] [0.00000000e+00 3.28644989e-31 2.32396303e-01] [6.66666667e-01 3.33333333e-01 1.00937030e-01] [6.66666667e-01 3.33333333e-01 5.65729636e-01] [3.33333333e-01 6.66666667e-01 4.34270364e-01] [3.33333333e-01 6.66666667e-01 8.99062970e-01] [8.14756477e-34 1.21598646e-30 8.03474298e-01] [0.00000000e+00 2.54699867e-31 1.96525702e-01] [6.66666667e-01 3.33333333e-01 1.36807631e-01] [6.66666667e-01 3.33333333e-01 5.29859035e-01] [3.33333333e-01 6.66666667e-01 4.70140965e-01] [3.33333333e-01 6.66666667e-01 8.63192369e-01] [4.88669850e-31 1.20503163e-30 9.10465580e-01] [0.00000000e+00 1.19133809e-31 8.95344204e-02] [6.66666667e-01 3.33333333e-01 2.43798913e-01] [6.66666667e-01 3.33333333e-01 4.22867754e-01] [3.33333333e-01 6.66666667e-01 5.77132246e-01] [3.33333333e-01 6.66666667e-01 7.56201087e-01] [2.72719277e-31 1.38030896e-30 9.46706925e-01] [0.00000000e+00 8.42152785e-32 5.32930747e-02] [6.66666667e-01 3.33333333e-01 2.80040259e-01] [6.66666667e-01 3.33333333e-01 3.86626408e-01] [3.33333333e-01 6.66666667e-01 6.13373592e-01] [3.33333333e-01 6.66666667e-01 7.19959741e-01]] cellpar = Cell([[2.5984481965604815, -1.2127365406664755e-19, 3.657391660292092e-17], [-1.2992240982802408, 2.250322148639238, -2.896631364295828e-17], [6.331757295056669e-16, -2.1333515311395907e-16, 44.4898561912014]]) forces = [[ 1.20179716e-26 -4.04921335e-27 8.44438287e-10] [-1.20179716e-26 4.04920102e-27 -8.44438287e-10] [ 1.20179716e-26 -4.04920102e-27 8.44438287e-10] [-1.20179965e-26 4.04920719e-27 -8.44438287e-10] [ 1.20179716e-26 -4.04920102e-27 8.44438287e-10] [-1.20179716e-26 4.04920102e-27 -8.44438287e-10] [-1.12189933e-25 3.77999567e-26 -7.88299326e-09] [ 1.12189954e-25 -3.77999690e-26 7.88299326e-09] [-1.12189983e-25 3.77999690e-26 -7.88299326e-09] [ 1.12189954e-25 -3.77999937e-26 7.88299326e-09] [-1.12189954e-25 3.77999690e-26 -7.88299326e-09] [ 1.12189954e-25 -3.77999690e-26 7.88299326e-09] [ 3.01972764e-28 -1.01722794e-28 2.12240047e-11] [-3.01944294e-28 1.01722794e-28 -2.12240047e-11] [ 3.01930059e-28 -1.01698138e-28 2.12240047e-11] [-3.01972764e-28 1.01722794e-28 -2.12240047e-11] [ 3.02100877e-28 -1.01796760e-28 2.12240047e-11] [-3.01972764e-28 1.01722794e-28 -2.12240047e-11] [ 7.78267848e-27 -2.62220870e-27 5.46846997e-10] [-7.78274788e-27 2.62222103e-27 -5.46846997e-10] [ 7.78269272e-27 -2.62222103e-27 5.46846997e-10] [-7.78276389e-27 2.62225801e-27 -5.46846997e-10] [ 7.78268560e-27 -2.62222103e-27 5.46846997e-10] [-7.78276389e-27 2.62225801e-27 -5.46846997e-10] [-7.85844227e-26 2.64773570e-26 -5.52170512e-09] [ 7.85844227e-26 -2.64773570e-26 5.52170512e-09] [-7.85844227e-26 2.64773570e-26 -5.52170512e-09] [ 7.85844192e-26 -2.64773509e-26 5.52170512e-09] [-7.85844227e-26 2.64773570e-26 -5.52170512e-09] [ 7.85844227e-26 -2.64773570e-26 5.52170512e-09] [-4.39275295e-26 1.48004316e-26 -3.08654746e-09] [ 4.39275153e-26 -1.48004563e-26 3.08654746e-09] [-4.39275170e-26 1.48004039e-26 -3.08654746e-09] [ 4.39274726e-26 -1.48004316e-26 3.08654746e-09] [-4.39275153e-26 1.48004070e-26 -3.08654746e-09] [ 4.39275010e-26 -1.48004316e-26 3.08654746e-09] [-1.75800381e-26 5.92322155e-27 -1.23525482e-09] [ 1.75800026e-26 -5.92315992e-27 1.23525482e-09] [-1.75800310e-26 5.92320923e-27 -1.23525482e-09] [ 1.75800097e-26 -5.92317224e-27 1.23525482e-09] [-1.75800239e-26 5.92322155e-27 -1.23525482e-09] [ 1.75800239e-26 -5.92319690e-27 1.23525482e-09]] stress = [-9.62640733e-11 -9.62640733e-11 -8.39062011e-11 1.34467625e-25 -2.31842945e-25 2.77995427e-26] energy per atom = -0.22492159368996345 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0