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 15:52:30 -234.754040 0.399519 BFGS: 1 15:52:31 -234.769378 0.392501 BFGS: 2 15:52:32 -234.805856 0.349133 BFGS: 3 15:52:33 -234.813130 0.332178 BFGS: 4 15:52:34 -234.840636 0.264580 BFGS: 5 15:52:35 -234.865219 0.195860 BFGS: 6 15:52:36 -234.887202 0.169709 BFGS: 7 15:52:37 -234.904176 0.133381 BFGS: 8 15:52:38 -234.910708 0.065676 BFGS: 9 15:52:39 -234.911560 0.047504 BFGS: 10 15:52:41 -234.912401 0.038403 BFGS: 11 15:52:42 -234.912760 0.036178 BFGS: 12 15:52:44 -234.913137 0.037036 BFGS: 13 15:52:45 -234.913259 0.039099 BFGS: 14 15:52:46 -234.913352 0.040440 BFGS: 15 15:52:48 -234.913449 0.040121 BFGS: 16 15:52:49 -234.913581 0.037409 BFGS: 17 15:52:50 -234.913761 0.032285 BFGS: 18 15:52:51 -234.914051 0.035835 BFGS: 19 15:52:53 -234.914463 0.030034 BFGS: 20 15:52:54 -234.914845 0.018794 BFGS: 21 15:52:56 -234.915004 0.006964 BFGS: 22 15:52:57 -234.915029 0.001429 BFGS: 23 15:52:58 -234.915030 0.000532 BFGS: 24 15:52:59 -234.915030 0.000318 BFGS: 25 15:53:00 -234.915030 0.000115 BFGS: 26 15:53:01 -234.915030 0.000050 BFGS: 27 15:53:02 -234.915030 0.000010 BFGS: 28 15:53:03 -234.915030 0.000001 BFGS: 29 15:53:03 -234.915030 0.000001 BFGS: 30 15:53:04 -234.915030 0.000000 BFGS: 31 15:53:05 -234.915030 0.000000 BFGS: 32 15:53:06 -234.915030 0.000000 BFGS: 33 15:53:07 -234.915030 0.000000 BFGS: 34 15:53:07 -234.915030 0.000000 BFGS: 35 15:53:08 -234.915030 0.000000 Minimization converged after 35 steps. Maximum force component: 8.672222487133288e-09 eV/Angstrom Maximum stress component: 4.0354359255891166e-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, -2.906389169821043e-18, -5.2958120539431194e-18], [-1.2732406771867177, 2.2053175431507994, 5.3890115220583676e-18], [-2.9057436303645417e-16, 3.9566172040618685e-17, 31.199894596487134]]) forces = [[ 9.78818602e-28 -1.33271987e-28 -1.05101117e-10] [-9.78846503e-28 1.33284068e-28 1.05101117e-10] [ 9.78853478e-28 -1.33308230e-28 -1.05101117e-10] [-9.78839528e-28 1.33284068e-28 1.05101117e-10] [ 9.78839528e-28 -1.33284068e-28 -1.05101117e-10] [-9.78839528e-28 1.33284068e-28 1.05101117e-10] [-1.87446975e-26 2.55233456e-27 2.01268086e-09] [ 1.87446696e-26 -2.55238289e-27 -2.01268086e-09] [-1.87446627e-26 2.55232248e-27 2.01268086e-09] [ 1.87446696e-26 -2.55238289e-27 -2.01268086e-09] [-1.87446836e-26 2.55231040e-27 2.01268086e-09] [ 1.87446696e-26 -2.55238289e-27 -2.01268086e-09] [ 8.07672561e-26 -1.09978311e-26 -8.67222249e-09] [-8.07672561e-26 1.09976861e-26 8.67222249e-09] [ 8.07672282e-26 -1.09977827e-26 -8.67222249e-09] [-8.07672561e-26 1.09978311e-26 8.67222249e-09] [ 8.07672282e-26 -1.09978794e-26 -8.67222249e-09] [-8.07672282e-26 1.09976861e-26 8.67222249e-09] [ 1.72683604e-26 -2.35136393e-27 -1.85414836e-09] [-1.72682349e-26 2.35138809e-27 1.85414836e-09] [ 1.72681791e-26 -2.35119479e-27 -1.85414836e-09] [-1.72682349e-26 2.35138809e-27 1.85414836e-09] [ 1.72682628e-26 -2.35133977e-27 -1.85414836e-09] [-1.72682628e-26 2.35133977e-27 1.85414836e-09] [ 1.70669623e-26 -2.32396274e-27 -1.83252210e-09] [-1.70669623e-26 2.32391441e-27 1.83252210e-09] [ 1.70670181e-26 -2.32401106e-27 -1.83252210e-09] [-1.70669902e-26 2.32396274e-27 1.83252210e-09] [ 1.70670460e-26 -2.32401106e-27 -1.83252210e-09] [-1.70669344e-26 2.32386609e-27 1.83252210e-09]] stress = [-1.11442861e-10 -1.11442861e-10 4.03543593e-10 2.17003926e-25 -3.76684481e-25 -2.33094025e-25] energy per atom = -0.4679425262070026 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0