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_2019v1_C__MO_584345505904_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 16:44:51 -64.671031 0.3400 BFGS: 1 16:44:51 -64.674715 0.3039 BFGS: 2 16:44:51 -64.691754 0.2298 BFGS: 3 16:44:51 -64.692928 0.2264 BFGS: 4 16:44:51 -64.695015 0.2249 BFGS: 5 16:44:52 -64.705048 0.2231 BFGS: 6 16:44:52 -64.714273 0.2232 BFGS: 7 16:44:52 -64.723571 0.2251 BFGS: 8 16:44:52 -64.733027 0.2594 BFGS: 9 16:44:52 -64.742610 0.2859 BFGS: 10 16:44:52 -64.752264 0.3059 BFGS: 11 16:44:52 -64.761924 0.3204 BFGS: 12 16:44:52 -64.771521 0.3295 BFGS: 13 16:44:52 -64.780948 0.3335 BFGS: 14 16:44:52 -64.790070 0.3326 BFGS: 15 16:44:53 -64.798742 0.3273 BFGS: 16 16:44:53 -64.806848 0.3197 BFGS: 17 16:44:53 -64.814366 0.3137 BFGS: 18 16:44:53 -64.821440 0.3150 BFGS: 19 16:44:53 -64.828374 0.3187 BFGS: 20 16:44:53 -64.834846 0.2811 BFGS: 21 16:44:53 -64.840099 0.2389 BFGS: 22 16:44:53 -64.845526 0.2566 BFGS: 23 16:44:53 -64.852514 0.2571 BFGS: 24 16:44:54 -64.859980 0.2321 BFGS: 25 16:44:54 -64.866806 0.1951 BFGS: 26 16:44:54 -64.872658 0.1526 BFGS: 27 16:44:54 -64.877381 0.1093 BFGS: 28 16:44:54 -64.880937 0.0682 BFGS: 29 16:44:54 -64.883326 0.0332 BFGS: 30 16:44:54 -64.884536 0.0164 BFGS: 31 16:44:54 -64.884702 0.0317 BFGS: 32 16:44:55 -64.884724 0.0286 BFGS: 33 16:44:55 -64.884834 0.0094 BFGS: 34 16:44:55 -64.884838 0.0089 BFGS: 35 16:44:55 -64.884895 0.0142 BFGS: 36 16:44:55 -64.884929 0.0151 BFGS: 37 16:44:55 -64.884959 0.0075 BFGS: 38 16:44:55 -64.884965 0.0070 BFGS: 39 16:44:55 -64.884967 0.0061 BFGS: 40 16:44:55 -64.884969 0.0048 BFGS: 41 16:44:56 -64.884975 0.0065 BFGS: 42 16:44:56 -64.884982 0.0066 BFGS: 43 16:44:56 -64.884986 0.0035 BFGS: 44 16:44:56 -64.884987 0.0007 BFGS: 45 16:44:56 -64.884987 0.0001 BFGS: 46 16:44:56 -64.884987 0.0000 BFGS: 47 16:44:56 -64.884987 0.0000 BFGS: 48 16:44:56 -64.884987 0.0000 Minimization converged after 48 steps. Maximum force component: 6.45367760924828e-09 eV/Angstrom Maximum stress component: 2.779454581786917e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.52299987e-34 4.16725157e-01 2.50000000e-01] [5.27367173e-35 8.32748432e-02 2.50000000e-01] [0.00000000e+00 9.16725157e-01 7.50000000e-01] [0.00000000e+00 5.83274843e-01 7.50000000e-01] [5.00000000e-01 9.16725157e-01 2.50000000e-01] [5.00000000e-01 5.83274843e-01 2.50000000e-01] [5.00000000e-01 4.16725157e-01 7.50000000e-01] [5.00000000e-01 8.32748432e-02 7.50000000e-01]] cellpar = Cell([[2.456092411346184, 1.4560189717852685e-37, 0.0], [4.693666203930233e-37, 4.253238837719977, 0.0], [0.0, 0.0, 6.811934442894617]]) forces = [[ 6.05473526e-32 6.45367761e-09 1.72856596e-10] [-3.02736763e-32 -6.45367761e-09 1.72856596e-10] [ 7.12196273e-46 6.45367761e-09 -1.72856596e-10] [-7.12196273e-46 -6.45367761e-09 -1.72856596e-10] [ 6.05473526e-32 6.45367761e-09 1.72856596e-10] [-7.12196273e-46 -6.45367761e-09 1.72856596e-10] [ 7.12196273e-46 6.45367761e-09 -1.72856596e-10] [-7.12196273e-46 -6.45367761e-09 -1.72856596e-10]] stress = [ 2.20676264e-10 -2.77945458e-10 -3.94592315e-11 0.00000000e+00 0.00000000e+00 -1.16334604e-46] energy per atom = -0.7162728651130985 =============================================== 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.