element(s): ['C'] AFLOW prototype label: A_oC8_67_m Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4679', '1.7318773', '3.3343328', '0.58332715', '0.24954517'] model name: DUNN_WenTadmor_2019v2_C__MO_956135237832_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0. 0.41667285 0.24954517]] spacegroup = 67 cell = [[2.4679, 0, 0], [0, 4.2741, 0], [0, 0, 8.2288]] ========================================= Step Time Energy fmax BFGS: 0 09:42:31 -64.678618 0.207843 BFGS: 1 09:42:31 -64.679590 0.208443 BFGS: 2 09:42:31 -64.690129 0.218529 BFGS: 3 09:42:31 -64.693806 0.237380 BFGS: 4 09:42:31 -64.697564 0.308299 BFGS: 5 09:42:31 -64.704047 0.378794 BFGS: 6 09:42:31 -64.711333 0.434726 BFGS: 7 09:42:31 -64.719131 0.483989 BFGS: 8 09:42:31 -64.727222 0.529925 BFGS: 9 09:42:31 -64.735487 0.573820 BFGS: 10 09:42:32 -64.760363 0.271454 BFGS: 11 09:42:32 -64.774498 0.279412 BFGS: 12 09:42:32 -64.788642 0.286681 BFGS: 13 09:42:32 -64.803218 0.291606 BFGS: 14 09:42:32 -64.817847 0.293245 BFGS: 15 09:42:33 -64.832437 0.290963 BFGS: 16 09:42:33 -64.846848 0.283506 BFGS: 17 09:42:33 -64.860849 0.268410 BFGS: 18 09:42:33 -64.873966 0.239729 BFGS: 19 09:42:33 -64.885602 0.193759 BFGS: 20 09:42:34 -64.894873 0.131122 BFGS: 21 09:42:34 -64.900835 0.062266 BFGS: 22 09:42:34 -64.902814 0.015824 BFGS: 23 09:42:34 -64.902906 0.016920 BFGS: 24 09:42:34 -64.902967 0.015888 BFGS: 25 09:42:34 -64.903049 0.014813 BFGS: 26 09:42:34 -64.903208 0.012877 BFGS: 27 09:42:35 -64.903379 0.011517 BFGS: 28 09:42:35 -64.903517 0.010669 BFGS: 29 09:42:35 -64.903653 0.005851 BFGS: 30 09:42:35 -64.903668 0.004854 BFGS: 31 09:42:35 -64.903670 0.004124 BFGS: 32 09:42:35 -64.903670 0.003657 BFGS: 33 09:42:35 -64.903672 0.002302 BFGS: 34 09:42:35 -64.903673 0.000763 BFGS: 35 09:42:36 -64.903673 0.000167 BFGS: 36 09:42:36 -64.903673 0.000085 BFGS: 37 09:42:36 -64.903673 0.000012 BFGS: 38 09:42:36 -64.903673 0.000000 BFGS: 39 09:42:36 -64.903673 0.000000 Minimization converged after 39 steps. Maximum force component: 5.370972183312561e-09 eV/Angstrom Maximum stress component: 1.8977385822267325e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 4.16704019e-01 2.50000000e-01] [2.39571158e-35 8.32959807e-02 2.50000000e-01] [0.00000000e+00 9.16704019e-01 7.50000000e-01] [0.00000000e+00 5.83295981e-01 7.50000000e-01] [5.00000000e-01 9.16704019e-01 2.50000000e-01] [5.00000000e-01 5.83295981e-01 2.50000000e-01] [5.00000000e-01 4.16704019e-01 7.50000000e-01] [5.00000000e-01 8.32959807e-02 7.50000000e-01]] cellpar = Cell([[2.4657816274662556, 3.843208986321032e-37, 0.0], [7.237440797818333e-37, 4.270001789080972, 0.0], [0.0, 0.0, 7.242870678517406]]) forces = [[-6.70077461e-46 -3.95337528e-09 -5.37097218e-09] [ 6.70077461e-46 3.95337528e-09 -5.37097218e-09] [-6.70077461e-46 -3.95337528e-09 5.37097218e-09] [ 9.49784535e-34 3.95337528e-09 5.37097218e-09] [-6.70077461e-46 -3.95337528e-09 -5.37097218e-09] [ 7.59827628e-33 3.95337528e-09 -5.37097218e-09] [-6.70077461e-46 -3.95337528e-09 5.37097218e-09] [ 6.70077461e-46 3.95337528e-09 5.37097218e-09]] stress = [ 1.13757437e-10 -1.27434590e-10 1.89773858e-10 0.00000000e+00 0.00000000e+00 -8.40538981e-47] energy per atom = -0.7504007072173824 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC8_67_m, while relaxed is A_oF8_69_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.