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_2019v3_C__MO_714772088128_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 12:51:41 -64.697594 0.204107 BFGS: 1 12:51:42 -64.699256 0.196137 BFGS: 2 12:51:42 -64.708424 0.203659 BFGS: 3 12:51:43 -64.709407 0.204400 BFGS: 4 12:51:44 -64.714420 0.209100 BFGS: 5 12:51:45 -64.722446 0.320403 BFGS: 6 12:51:46 -64.730760 0.417169 BFGS: 7 12:51:47 -64.739399 0.495866 BFGS: 8 12:51:48 -64.748254 0.566365 BFGS: 9 12:51:49 -64.757230 0.632897 BFGS: 10 12:51:49 -64.766285 0.697043 BFGS: 11 12:51:50 -64.775420 0.759947 BFGS: 12 12:51:51 -64.784063 0.833034 BFGS: 13 12:51:53 -64.791818 0.918753 BFGS: 14 12:51:54 -64.810143 0.850837 BFGS: 15 12:51:55 -64.823851 0.846051 BFGS: 16 12:51:57 -64.837476 0.841560 BFGS: 17 12:51:58 -64.850999 0.837711 BFGS: 18 12:51:59 -64.864853 0.824069 BFGS: 19 12:52:00 -64.879349 0.789342 BFGS: 20 12:52:01 -64.894405 0.723671 BFGS: 21 12:52:03 -64.909601 0.614241 BFGS: 22 12:52:04 -64.923505 0.455721 BFGS: 23 12:52:05 -64.933593 0.278263 BFGS: 24 12:52:06 -64.939125 0.148908 BFGS: 25 12:52:07 -64.942499 0.095680 BFGS: 26 12:52:09 -64.945980 0.074599 BFGS: 27 12:52:10 -64.950359 0.094728 BFGS: 28 12:52:12 -64.955639 0.110490 BFGS: 29 12:52:13 -64.961518 0.118732 BFGS: 30 12:52:15 -64.967604 0.119010 BFGS: 31 12:52:16 -64.973510 0.111967 BFGS: 32 12:52:17 -64.978974 0.101627 BFGS: 33 12:52:19 -64.983799 0.085752 BFGS: 34 12:52:20 -64.987702 0.082049 BFGS: 35 12:52:22 -64.990405 0.077377 BFGS: 36 12:52:23 -64.991662 0.069114 BFGS: 37 12:52:24 -64.991777 0.059943 BFGS: 38 12:52:25 -64.991861 0.046865 BFGS: 39 12:52:26 -64.991986 0.024495 BFGS: 40 12:52:28 -64.992022 0.025915 BFGS: 41 12:52:29 -64.992047 0.021700 BFGS: 42 12:52:30 -64.992068 0.013534 BFGS: 43 12:52:31 -64.992084 0.005849 BFGS: 44 12:52:33 -64.992089 0.002712 BFGS: 45 12:52:34 -64.992090 0.001466 BFGS: 46 12:52:35 -64.992090 0.001312 BFGS: 47 12:52:36 -64.992091 0.001629 BFGS: 48 12:52:37 -64.992092 0.002362 BFGS: 49 12:52:38 -64.992094 0.002609 BFGS: 50 12:52:39 -64.992095 0.001587 BFGS: 51 12:52:40 -64.992095 0.000406 BFGS: 52 12:52:42 -64.992095 0.000032 BFGS: 53 12:52:43 -64.992095 0.000001 BFGS: 54 12:52:44 -64.992095 0.000000 BFGS: 55 12:52:45 -64.992095 0.000000 BFGS: 56 12:52:46 -64.992095 0.000000 BFGS: 57 12:52:47 -64.992095 0.000000 Minimization converged after 57 steps. Maximum force component: 3.468298134769756e-09 eV/Angstrom Maximum stress component: 1.1473091903576706e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 4.16798759e-01 2.50000000e-01] [0.00000000e+00 8.32012412e-02 2.50000000e-01] [3.72276995e-36 9.16798759e-01 7.50000000e-01] [7.17153030e-35 5.83201241e-01 7.50000000e-01] [5.00000000e-01 9.16798759e-01 2.50000000e-01] [5.00000000e-01 5.83201241e-01 2.50000000e-01] [5.00000000e-01 4.16798759e-01 7.50000000e-01] [5.00000000e-01 8.32012412e-02 7.50000000e-01]] cellpar = Cell([[2.4563506667240067, 2.310550233352636e-36, 0.0], [8.833522807692234e-37, 4.250842407385013, 0.0], [0.0, 0.0, 6.498915308153728]]) forces = [[ 6.05537191e-32 -3.46829813e-09 -1.69579079e-10] [-1.21107438e-31 3.46829813e-09 -1.69579079e-10] [-7.20734568e-46 -3.46829813e-09 1.69579079e-10] [ 3.02768595e-32 3.46829813e-09 1.69579079e-10] [-1.21107438e-31 -3.46829813e-09 -1.69579079e-10] [-1.21107438e-31 3.46829813e-09 -1.69579079e-10] [-6.05537191e-32 -3.46829813e-09 1.69579079e-10] [ 7.20734568e-46 3.46829813e-09 1.69579079e-10]] stress = [-1.14730919e-10 -6.05392613e-12 1.64704378e-11 0.00000000e+00 0.00000000e+00 2.00742152e-47] energy per atom = -0.8102866409050256 =============================================== 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.