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: DUNN_WenTadmor_2019v2_C__MO_956135237832_000 ==== 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 16:46:30 -234.754040 0.399519 BFGS: 1 16:46:30 -234.769378 0.392501 BFGS: 2 16:46:31 -234.805856 0.349133 BFGS: 3 16:46:32 -234.813130 0.332178 BFGS: 4 16:46:33 -234.840636 0.264580 BFGS: 5 16:46:33 -234.865219 0.195860 BFGS: 6 16:46:34 -234.887202 0.169709 BFGS: 7 16:46:35 -234.904176 0.133381 BFGS: 8 16:46:36 -234.910708 0.065676 BFGS: 9 16:46:36 -234.911560 0.047504 BFGS: 10 16:46:37 -234.912401 0.038403 BFGS: 11 16:46:38 -234.912760 0.036178 BFGS: 12 16:46:38 -234.913137 0.037036 BFGS: 13 16:46:39 -234.913259 0.039099 BFGS: 14 16:46:40 -234.913352 0.040440 BFGS: 15 16:46:41 -234.913449 0.040121 BFGS: 16 16:46:41 -234.913581 0.037409 BFGS: 17 16:46:42 -234.913761 0.032285 BFGS: 18 16:46:43 -234.914051 0.035835 BFGS: 19 16:46:43 -234.914463 0.030034 BFGS: 20 16:46:44 -234.914845 0.018794 BFGS: 21 16:46:45 -234.915004 0.006964 BFGS: 22 16:46:46 -234.915029 0.001429 BFGS: 23 16:46:46 -234.915030 0.000532 BFGS: 24 16:46:47 -234.915030 0.000318 BFGS: 25 16:46:48 -234.915030 0.000115 BFGS: 26 16:46:48 -234.915030 0.000050 BFGS: 27 16:46:49 -234.915030 0.000010 BFGS: 28 16:46:50 -234.915030 0.000001 BFGS: 29 16:46:51 -234.915030 0.000001 BFGS: 30 16:46:51 -234.915030 0.000000 BFGS: 31 16:46:52 -234.915030 0.000000 BFGS: 32 16:46:53 -234.915030 0.000000 BFGS: 33 16:46:54 -234.915030 0.000000 BFGS: 34 16:46:55 -234.915030 0.000000 BFGS: 35 16:46:55 -234.915030 0.000000 Minimization converged after 35 steps. Maximum force component: 8.672223310074358e-09 eV/Angstrom Maximum stress component: 4.0354601054521354e-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 5.25025325e-01] [0.00000000e+00 1.01731947e-16 4.74974675e-01] [6.66666667e-01 3.33333333e-01 8.58358658e-01] [6.66666667e-01 3.33333333e-01 8.08308009e-01] [3.33333333e-01 6.66666667e-01 1.91691991e-01] [3.33333333e-01 6.66666667e-01 1.41641342e-01] [7.38768470e-18 0.00000000e+00 6.08302827e-01] [0.00000000e+00 1.01731947e-16 3.91697173e-01] [6.66666667e-01 3.33333333e-01 9.41636161e-01] [6.66666667e-01 3.33333333e-01 7.25030506e-01] [3.33333333e-01 6.66666667e-01 2.74969494e-01] [3.33333333e-01 6.66666667e-01 5.83638393e-02] [1.17652012e-17 0.00000000e+00 6.58284297e-01] [0.00000000e+00 1.01731947e-16 3.41715703e-01] [6.66666667e-01 3.33333333e-01 9.91617631e-01] [6.66666667e-01 3.33333333e-01 6.75049036e-01] [3.33333333e-01 6.66666667e-01 3.24950964e-01] [3.33333333e-01 6.66666667e-01 8.38236917e-03] [0.00000000e+00 0.00000000e+00 8.74507124e-01] [0.00000000e+00 0.00000000e+00 1.25492876e-01] [6.66666667e-01 3.33333333e-01 2.07840457e-01] [6.66666667e-01 3.33333333e-01 4.58826210e-01] [3.33333333e-01 6.66666667e-01 5.41173790e-01] [3.33333333e-01 6.66666667e-01 7.92159543e-01] [0.00000000e+00 0.00000000e+00 9.25551980e-01] [0.00000000e+00 0.00000000e+00 7.44480204e-02] [6.66666667e-01 3.33333333e-01 2.58885313e-01] [6.66666667e-01 3.33333333e-01 4.07781354e-01] [3.33333333e-01 6.66666667e-01 5.92218646e-01] [3.33333333e-01 6.66666667e-01 7.41114687e-01]] cellpar = Cell([[2.5464813543734364, -2.1266442176460516e-18, -5.295812053943376e-18], [-1.2732406771867177, 2.205317543150799, 5.389011522059064e-18], [-2.9057436303645737e-16, 3.9566172040628737e-17, 31.199894596487145]]) forces = [[ 9.78691459e-28 -1.33360556e-28 -1.05085218e-10] [-9.78691459e-28 1.33263906e-28 1.05085218e-10] [ 9.78747260e-28 -1.33360556e-28 -1.05085218e-10] [-9.78691459e-28 1.33263906e-28 1.05085218e-10] [ 9.78747260e-28 -1.33360556e-28 -1.05085218e-10] [-9.78733310e-28 1.33239744e-28 1.05085218e-10] [-1.87448638e-26 2.55243866e-27 2.01268673e-09] [ 1.87446406e-26 -2.55234201e-27 -2.01268673e-09] [-1.87446127e-26 2.55229369e-27 2.01268673e-09] [ 1.87446685e-26 -2.55239034e-27 -2.01268673e-09] [-1.87448638e-26 2.55234201e-27 2.01268673e-09] [ 1.87445569e-26 -2.55229369e-27 -2.01268673e-09] [ 8.07671243e-26 -1.09977838e-26 -8.67222331e-09] [-8.07672708e-26 1.09978442e-26 8.67222331e-09] [ 8.07673196e-26 -1.09977355e-26 -8.67222331e-09] [-8.07672498e-26 1.09978079e-26 8.67222331e-09] [ 8.07673475e-26 -1.09977355e-26 -8.67222331e-09] [-8.07673754e-26 1.09977355e-26 8.67222331e-09] [ 1.72680879e-26 -2.35127197e-27 -1.85415205e-09] [-1.72681298e-26 2.35134445e-27 1.85415205e-09] [ 1.72683251e-26 -2.35119948e-27 -1.85415205e-09] [-1.72683669e-26 2.35136862e-27 1.85415205e-09] [ 1.72684088e-26 -2.35129613e-27 -1.85415205e-09] [-1.72682135e-26 2.35119948e-27 1.85415205e-09] [ 1.70670863e-26 -2.32400242e-27 -1.83255339e-09] [-1.70670305e-26 2.32395409e-27 1.83255339e-09] [ 1.70671421e-26 -2.32395409e-27 -1.83255339e-09] [-1.70671700e-26 2.32409906e-27 1.83255339e-09] [ 1.70671839e-26 -2.32392993e-27 -1.83255339e-09] [-1.70669747e-26 2.32405074e-27 1.83255339e-09]] stress = [-1.11442231e-10 -1.11442231e-10 4.03546011e-10 2.17005234e-25 -3.76686709e-25 -2.95958417e-26] energy per atom = -0.4679425262070055 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0