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 11:00:05 -316.374500 3.915491 BFGS: 1 11:00:06 -316.941427 3.726003 BFGS: 2 11:00:08 -317.471963 3.531685 BFGS: 3 11:00:09 -317.969990 3.333705 BFGS: 4 11:00:11 -318.436586 3.133148 BFGS: 5 11:00:12 -318.872057 2.931010 BFGS: 6 11:00:13 -319.276537 2.728209 BFGS: 7 11:00:15 -319.650182 2.525569 BFGS: 8 11:00:16 -319.993227 2.323827 BFGS: 9 11:00:17 -320.305997 2.123634 BFGS: 10 11:00:19 -320.588905 1.925554 BFGS: 11 11:00:20 -320.842439 1.730076 BFGS: 12 11:00:22 -321.067158 1.537614 BFGS: 13 11:00:23 -321.263677 1.348512 BFGS: 14 11:00:25 -321.432666 1.163065 BFGS: 15 11:00:26 -321.574840 0.981522 BFGS: 16 11:00:28 -321.690963 0.804108 BFGS: 17 11:00:29 -321.781847 0.631034 BFGS: 18 11:00:30 -321.848378 0.462539 BFGS: 19 11:00:32 -321.891549 0.298981 BFGS: 20 11:00:33 -321.912616 0.141138 BFGS: 21 11:00:34 -321.915756 0.174751 BFGS: 22 11:00:36 -321.916423 0.182670 BFGS: 23 11:00:37 -321.923163 0.223605 BFGS: 24 11:00:38 -321.931528 0.231898 BFGS: 25 11:00:40 -321.939077 0.215570 BFGS: 26 11:00:41 -321.946298 0.187447 BFGS: 27 11:00:43 -321.953005 0.152407 BFGS: 28 11:00:44 -321.958957 0.112919 BFGS: 29 11:00:46 -321.963948 0.077591 BFGS: 30 11:00:47 -321.967807 0.074029 BFGS: 31 11:00:49 -321.970376 0.062208 BFGS: 32 11:00:51 -321.971462 0.045426 BFGS: 33 11:00:52 -321.972371 0.046267 BFGS: 34 11:00:54 -321.973188 0.024430 BFGS: 35 11:00:55 -321.973355 0.006818 BFGS: 36 11:00:57 -321.973379 0.002759 BFGS: 37 11:00:59 -321.973383 0.001728 BFGS: 38 11:01:00 -321.973384 0.001040 BFGS: 39 11:01:02 -321.973384 0.000515 BFGS: 40 11:01:03 -321.973384 0.000286 BFGS: 41 11:01:04 -321.973384 0.000188 BFGS: 42 11:01:06 -321.973384 0.000114 BFGS: 43 11:01:08 -321.973384 0.000060 BFGS: 44 11:01:09 -321.973384 0.000035 BFGS: 45 11:01:10 -321.973384 0.000026 BFGS: 46 11:01:12 -321.973384 0.000013 BFGS: 47 11:01:13 -321.973384 0.000004 BFGS: 48 11:01:15 -321.973384 0.000001 BFGS: 49 11:01:16 -321.973384 0.000001 BFGS: 50 11:01:18 -321.973384 0.000001 BFGS: 51 11:01:20 -321.973384 0.000000 BFGS: 52 11:01:22 -321.973384 0.000000 BFGS: 53 11:01:25 -321.973384 0.000000 BFGS: 54 11:01:28 -321.973384 0.000000 BFGS: 55 11:01:31 -321.973384 0.000000 Minimization converged after 55 steps. Maximum force component: 6.641616669032486e-09 eV/Angstrom Maximum stress component: 1.0928963393753586e-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 = [[4.65372635e-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] [4.52260790e-31 6.57701056e-31 6.73083449e-01] [0.00000000e+00 4.38467371e-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] [6.45952359e-31 1.14001516e-30 7.07911955e-01] [0.00000000e+00 3.28850528e-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] [4.22418351e-31 9.20781479e-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] [2.06332720e-31 1.09616843e-30 8.03131639e-01] [0.00000000e+00 2.41157054e-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] [4.75076612e-31 1.14001516e-30 9.10950856e-01] [0.00000000e+00 8.76934742e-32 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] [8.60674843e-31 1.22770864e-30 9.46236601e-01] [0.00000000e+00 5.75488424e-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([[2.596824109121291, 5.472302337985386e-18, 1.622662306684759e-17], [-1.2984120545606455, 2.248915647658932, 4.0179522484834846e-17], [3.202700250590598e-16, 9.571560788888609e-16, 43.97582105539624]]) forces = [[ 2.80252551e-26 8.37563264e-26 3.84811959e-09] [-2.80253405e-26 -8.37562771e-26 -3.84811959e-09] [ 2.80252693e-26 8.37563511e-26 3.84811959e-09] [-2.80253476e-26 -8.37563387e-26 -3.84811959e-09] [ 2.80251626e-26 8.37563880e-26 3.84811959e-09] [-2.80253902e-26 -8.37563634e-26 -3.84811959e-09] [ 2.97279954e-26 8.88451207e-26 4.08192044e-09] [-2.97279385e-26 -8.88451207e-26 -4.08192044e-09] [ 2.97279954e-26 8.88451207e-26 4.08192044e-09] [-2.97279528e-26 -8.88451207e-26 -4.08192044e-09] [ 2.97279954e-26 8.88451207e-26 4.08192044e-09] [-2.97280595e-26 -8.88451207e-26 -4.08192044e-09] [ 1.70405195e-26 5.09276829e-26 2.33983095e-09] [-1.70405124e-26 -5.09276459e-26 -2.33983095e-09] [ 1.70405266e-26 5.09277075e-26 2.33983095e-09] [-1.70405195e-26 -5.09277322e-26 -2.33983095e-09] [ 1.70405479e-26 5.09276829e-26 2.33983095e-09] [-1.70404199e-26 -5.09277075e-26 -2.33983095e-09] [ 4.83699208e-26 1.44558209e-25 6.64161667e-09] [-4.83699502e-26 -1.44558209e-25 -6.64161667e-09] [ 4.83699137e-26 1.44558197e-25 6.64161667e-09] [-4.83700062e-26 -1.44558160e-25 -6.64161667e-09] [ 4.83698782e-26 1.44558209e-25 6.64161667e-09] [-4.83700062e-26 -1.44558160e-25 -6.64161667e-09] [-1.48486974e-26 -4.43770005e-26 -2.03886814e-09] [ 1.48486902e-26 4.43771976e-26 2.03886814e-09] [-1.48485764e-26 -4.43770005e-26 -2.03886814e-09] [ 1.48487471e-26 4.43770990e-26 2.03886814e-09] [-1.48485480e-26 -4.43770498e-26 -2.03886814e-09] [ 1.48486618e-26 4.43772469e-26 2.03886814e-09] [ 7.79661500e-27 2.33005882e-26 1.07053038e-09] [-7.79658655e-27 -2.33005389e-26 -1.07053038e-09] [ 7.79661500e-27 2.33005882e-26 1.07053038e-09] [-7.79658655e-27 -2.33005389e-26 -1.07053038e-09] [ 7.79660078e-27 2.33005882e-26 1.07053038e-09] [-7.79658655e-27 -2.33005636e-26 -1.07053038e-09] [ 3.24589779e-26 9.70062521e-26 4.45688432e-09] [-3.24589495e-26 -9.70063506e-26 -4.45688432e-09] [ 3.24589495e-26 9.70062521e-26 4.45688432e-09] [-3.24589495e-26 -9.70063506e-26 -4.45688432e-09] [ 3.24589495e-26 9.70062521e-26 4.45688432e-09] [-3.24589495e-26 -9.70063506e-26 -4.45688432e-09]] stress = [ 6.88035636e-11 6.88035636e-11 1.09289634e-10 -9.11633604e-26 1.50056759e-25 9.11548532e-27] energy per atom = -6.37188910655522 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0