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 16:44:51 -64.697594 0.2041 BFGS: 1 16:44:51 -64.699256 0.1961 BFGS: 2 16:44:51 -64.708424 0.2037 BFGS: 3 16:44:51 -64.709407 0.2044 BFGS: 4 16:44:51 -64.714420 0.2091 BFGS: 5 16:44:52 -64.722446 0.3204 BFGS: 6 16:44:52 -64.730760 0.4172 BFGS: 7 16:44:52 -64.739399 0.4959 BFGS: 8 16:44:52 -64.748254 0.5664 BFGS: 9 16:44:52 -64.757230 0.6329 BFGS: 10 16:44:52 -64.766285 0.6970 BFGS: 11 16:44:52 -64.775420 0.7599 BFGS: 12 16:44:52 -64.784063 0.8330 BFGS: 13 16:44:52 -64.791818 0.9188 BFGS: 14 16:44:52 -64.810143 0.8508 BFGS: 15 16:44:52 -64.823851 0.8461 BFGS: 16 16:44:53 -64.837476 0.8416 BFGS: 17 16:44:53 -64.850999 0.8377 BFGS: 18 16:44:53 -64.864853 0.8241 BFGS: 19 16:44:53 -64.879349 0.7893 BFGS: 20 16:44:53 -64.894405 0.7237 BFGS: 21 16:44:53 -64.909601 0.6142 BFGS: 22 16:44:53 -64.923505 0.4557 BFGS: 23 16:44:53 -64.933593 0.2783 BFGS: 24 16:44:53 -64.939125 0.1489 BFGS: 25 16:44:54 -64.942499 0.0957 BFGS: 26 16:44:54 -64.945980 0.0746 BFGS: 27 16:44:54 -64.950359 0.0947 BFGS: 28 16:44:54 -64.955639 0.1105 BFGS: 29 16:44:54 -64.961518 0.1187 BFGS: 30 16:44:54 -64.967604 0.1190 BFGS: 31 16:44:54 -64.973510 0.1120 BFGS: 32 16:44:54 -64.978974 0.1016 BFGS: 33 16:44:55 -64.983799 0.0858 BFGS: 34 16:44:55 -64.987702 0.0820 BFGS: 35 16:44:55 -64.990405 0.0774 BFGS: 36 16:44:55 -64.991662 0.0691 BFGS: 37 16:44:55 -64.991777 0.0599 BFGS: 38 16:44:55 -64.991861 0.0469 BFGS: 39 16:44:55 -64.991986 0.0245 BFGS: 40 16:44:55 -64.992022 0.0259 BFGS: 41 16:44:56 -64.992047 0.0217 BFGS: 42 16:44:56 -64.992068 0.0135 BFGS: 43 16:44:56 -64.992084 0.0058 BFGS: 44 16:44:56 -64.992089 0.0027 BFGS: 45 16:44:56 -64.992090 0.0015 BFGS: 46 16:44:56 -64.992090 0.0013 BFGS: 47 16:44:56 -64.992091 0.0016 BFGS: 48 16:44:56 -64.992092 0.0024 BFGS: 49 16:44:57 -64.992094 0.0026 BFGS: 50 16:44:57 -64.992095 0.0016 BFGS: 51 16:44:57 -64.992095 0.0004 BFGS: 52 16:44:57 -64.992095 0.0000 BFGS: 53 16:44:57 -64.992095 0.0000 BFGS: 54 16:44:57 -64.992095 0.0000 BFGS: 55 16:44:57 -64.992095 0.0000 BFGS: 56 16:44:58 -64.992095 0.0000 BFGS: 57 16:44:58 -64.992095 0.0000 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.