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: hNN_WenTadmor_2019Grx_C__MO_421038499185_001 ==== 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 15:58:51 -316.374500 3.915491 BFGS: 1 15:58:51 -316.941427 3.726003 BFGS: 2 15:58:51 -317.471963 3.531685 BFGS: 3 15:58:52 -317.969990 3.333705 BFGS: 4 15:58:52 -318.436586 3.133148 BFGS: 5 15:58:52 -318.872057 2.931010 BFGS: 6 15:58:53 -319.276537 2.728209 BFGS: 7 15:58:53 -319.650182 2.525569 BFGS: 8 15:58:53 -319.993227 2.323827 BFGS: 9 15:58:54 -320.305997 2.123634 BFGS: 10 15:58:54 -320.588905 1.925554 BFGS: 11 15:58:55 -320.842439 1.730076 BFGS: 12 15:58:55 -321.067158 1.537614 BFGS: 13 15:58:56 -321.263677 1.348512 BFGS: 14 15:58:56 -321.432666 1.163065 BFGS: 15 15:58:56 -321.574840 0.981522 BFGS: 16 15:58:57 -321.690963 0.804108 BFGS: 17 15:58:57 -321.781847 0.631034 BFGS: 18 15:58:58 -321.848378 0.462539 BFGS: 19 15:58:58 -321.891549 0.298981 BFGS: 20 15:58:59 -321.912616 0.141138 BFGS: 21 15:59:00 -321.915756 0.174751 BFGS: 22 15:59:01 -321.916423 0.182670 BFGS: 23 15:59:01 -321.923163 0.223605 BFGS: 24 15:59:02 -321.931528 0.231898 BFGS: 25 15:59:02 -321.939077 0.215570 BFGS: 26 15:59:03 -321.946298 0.187447 BFGS: 27 15:59:04 -321.953005 0.152407 BFGS: 28 15:59:04 -321.958957 0.112919 BFGS: 29 15:59:04 -321.963948 0.077591 BFGS: 30 15:59:05 -321.967807 0.074029 BFGS: 31 15:59:06 -321.970376 0.062208 BFGS: 32 15:59:07 -321.971462 0.045426 BFGS: 33 15:59:07 -321.972371 0.046267 BFGS: 34 15:59:08 -321.973188 0.024430 BFGS: 35 15:59:09 -321.973355 0.006818 BFGS: 36 15:59:09 -321.973379 0.002759 BFGS: 37 15:59:10 -321.973383 0.001728 BFGS: 38 15:59:10 -321.973384 0.001040 BFGS: 39 15:59:11 -321.973384 0.000515 BFGS: 40 15:59:11 -321.973384 0.000286 BFGS: 41 15:59:12 -321.973384 0.000188 BFGS: 42 15:59:12 -321.973384 0.000114 BFGS: 43 15:59:13 -321.973384 0.000060 BFGS: 44 15:59:13 -321.973384 0.000035 BFGS: 45 15:59:13 -321.973384 0.000026 BFGS: 46 15:59:14 -321.973384 0.000013 BFGS: 47 15:59:15 -321.973384 0.000004 BFGS: 48 15:59:15 -321.973384 0.000001 BFGS: 49 15:59:16 -321.973384 0.000001 BFGS: 50 15:59:16 -321.973384 0.000001 BFGS: 51 15:59:16 -321.973384 0.000000 BFGS: 52 15:59:17 -321.973384 0.000000 BFGS: 53 15:59:17 -321.973384 0.000000 BFGS: 54 15:59:18 -321.973384 0.000000 BFGS: 55 15:59:18 -321.973384 0.000000 Minimization converged after 55 steps. Maximum force component: 6.6415611624564516e-09 eV/Angstrom Maximum stress component: 1.092928986320812e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.47031403e-31 5.70007582e-31 5.17537720e-01] [0.00000000e+00 1.01663372e-16 4.82462280e-01] [6.66666667e-01 3.33333333e-01 8.50871054e-01] [6.66666667e-01 3.33333333e-01 8.15795613e-01] [3.33333333e-01 6.66666667e-01 1.84204387e-01] [3.33333333e-01 6.66666667e-01 1.49128946e-01] [3.14375536e-31 1.00847495e-30 6.73083449e-01] [0.00000000e+00 4.16544002e-31 3.26916551e-01] [6.66666667e-01 3.33333333e-01 6.41678235e-03] [6.66666667e-01 3.33333333e-01 6.60249884e-01] [3.33333333e-01 6.66666667e-01 3.39750116e-01] [3.33333333e-01 6.66666667e-01 9.93583218e-01] [4.82314108e-31 9.64628216e-31 7.07911955e-01] [0.00000000e+00 3.72697265e-31 2.92088045e-01] [6.66666667e-01 3.33333333e-01 4.12452888e-02] [6.66666667e-01 3.33333333e-01 6.25421378e-01] [3.33333333e-01 6.66666667e-01 3.74578622e-01] [3.33333333e-01 6.66666667e-01 9.58754711e-01] [7.96267884e-31 8.33088005e-31 7.68203497e-01] [0.00000000e+00 3.28850528e-31 2.31796503e-01] [6.66666667e-01 3.33333333e-01 1.01536831e-01] [6.66666667e-01 3.33333333e-01 5.65129836e-01] [3.33333333e-01 6.66666667e-01 4.34870164e-01] [3.33333333e-01 6.66666667e-01 8.98463169e-01] [2.42941961e-31 1.35924885e-30 8.03131639e-01] [0.00000000e+00 2.08272001e-31 1.96868361e-01] [6.66666667e-01 3.33333333e-01 1.36464973e-01] [6.66666667e-01 3.33333333e-01 5.30201694e-01] [3.33333333e-01 6.66666667e-01 4.69798306e-01] [3.33333333e-01 6.66666667e-01 8.63535027e-01] [1.42136641e-31 1.27155538e-30 9.10950856e-01] [0.00000000e+00 1.15097685e-31 8.90491439e-02] [6.66666667e-01 3.33333333e-01 2.44284189e-01] [6.66666667e-01 3.33333333e-01 4.22382477e-01] [3.33333333e-01 6.66666667e-01 5.77617523e-01] [3.33333333e-01 6.66666667e-01 7.55715811e-01] [0.00000000e+00 1.53463580e-30 9.46236601e-01] [0.00000000e+00 5.48084214e-32 5.37633994e-02] [6.66666667e-01 3.33333333e-01 2.79569934e-01] [6.66666667e-01 3.33333333e-01 3.87096733e-01] [3.33333333e-01 6.66666667e-01 6.12903267e-01] [3.33333333e-01 6.66666667e-01 7.20430066e-01]] cellpar = Cell([[2.5968241091212896, -5.23096139037427e-18, 2.319228257071473e-17], [-1.2984120545606448, 2.2489156476589303, 3.321386297356305e-17], [4.4262586515082667e-16, 8.865139015249874e-16, 43.97582105539627]]) forces = [[ 3.87327541e-26 7.75754022e-26 3.84815888e-09] [-3.87326687e-26 -7.75753530e-26 -3.84815888e-09] [ 3.87327825e-26 7.75753530e-26 3.84815888e-09] [-3.87326029e-26 -7.75755100e-26 -3.84815888e-09] [ 3.87327968e-26 7.75753776e-26 3.84815888e-09] [-3.87326794e-26 -7.75753283e-26 -3.84815888e-09] [ 4.10853801e-26 8.22878718e-26 4.08192130e-09] [-4.10854227e-26 -8.22879950e-26 -4.08192130e-09] [ 4.10853801e-26 8.22878718e-26 4.08192130e-09] [-4.10854227e-26 -8.22879950e-26 -4.08192130e-09] [ 4.10853801e-26 8.22878718e-26 4.08192130e-09] [-4.10854085e-26 -8.22879704e-26 -4.08192130e-09] [ 2.35507936e-26 4.71689561e-26 2.33982709e-09] [-2.35506994e-26 -4.71689561e-26 -2.33982709e-09] [ 2.35507438e-26 4.71689931e-26 2.33982709e-09] [-2.35506727e-26 -4.71689192e-26 -2.33982709e-09] [ 2.35507083e-26 4.71689561e-26 2.33982709e-09] [-2.35507652e-26 -4.71688822e-26 -2.33982709e-09] [ 6.68488772e-26 1.33887937e-25 6.64156116e-09] [-6.68487705e-26 -1.33887974e-25 -6.64156116e-09] [ 6.68488203e-26 1.33887986e-25 6.64156116e-09] [-6.68487634e-26 -1.33887937e-25 -6.64156116e-09] [ 6.68488061e-26 1.33887912e-25 6.64156116e-09] [-6.68487492e-26 -1.33887962e-25 -6.64156116e-09] [-2.05212562e-26 -4.11013611e-26 -2.03884688e-09] [ 2.05213647e-26 4.11013119e-26 2.03884688e-09] [-2.05211086e-26 -4.11014597e-26 -2.03884688e-09] [ 2.05210802e-26 4.11014597e-26 2.03884688e-09] [-2.05211940e-26 -4.11013611e-26 -2.03884688e-09] [ 2.05211940e-26 4.11013858e-26 2.03884688e-09] [ 1.07750991e-26 2.15812205e-26 1.07054739e-09] [-1.07752983e-26 -2.15814176e-26 -1.07054739e-09] [ 1.07751454e-26 2.15811774e-26 1.07054739e-09] [-1.07752876e-26 -2.15814176e-26 -1.07054739e-09] [ 1.07751418e-26 2.15811959e-26 1.07054739e-09] [-1.07753268e-26 -2.15813191e-26 -1.07054739e-09] [ 4.48598200e-26 8.98475032e-26 4.45691570e-09] [-4.48597347e-26 -8.98475032e-26 -4.45691570e-09] [ 4.48597738e-26 8.98475217e-26 4.45691570e-09] [-4.48596368e-26 -8.98475155e-26 -4.45691570e-09] [ 4.48597916e-26 8.98475032e-26 4.45691570e-09] [-4.48596777e-26 -8.98475032e-26 -4.45691570e-09]] stress = [ 6.88005706e-11 6.88005706e-11 1.09292899e-10 -1.24620973e-25 2.08007110e-25 -1.51655571e-27] energy per atom = -6.371889106555224 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0