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: hNN_WenTadmor_2019Grx_C__MO_421038499185_001 ==== 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 16:46:32 -64.790102 0.0968 BFGS: 1 16:46:32 -64.790351 0.0968 BFGS: 2 16:46:32 -64.792533 0.0964 BFGS: 3 16:46:32 -64.792834 0.0964 BFGS: 4 16:46:32 -64.796458 0.1286 BFGS: 5 16:46:32 -64.800083 0.1606 BFGS: 6 16:46:32 -64.803810 0.1829 BFGS: 7 16:46:32 -64.807634 0.1991 BFGS: 8 16:46:32 -64.811537 0.2112 BFGS: 9 16:46:32 -64.815502 0.2202 BFGS: 10 16:46:32 -64.819519 0.2266 BFGS: 11 16:46:32 -64.823633 0.2307 BFGS: 12 16:46:32 -64.827843 0.2343 BFGS: 13 16:46:32 -64.832146 0.2372 BFGS: 14 16:46:32 -64.836530 0.2396 BFGS: 15 16:46:32 -64.841007 0.2410 BFGS: 16 16:46:32 -64.845775 0.2401 BFGS: 17 16:46:32 -64.850919 0.2368 BFGS: 18 16:46:32 -64.856334 0.2322 BFGS: 19 16:46:32 -64.861931 0.2268 BFGS: 20 16:46:32 -64.867620 0.2211 BFGS: 21 16:46:32 -64.873308 0.2153 BFGS: 22 16:46:32 -64.878930 0.2089 BFGS: 23 16:46:32 -64.884419 0.2016 BFGS: 24 16:46:32 -64.889698 0.1925 BFGS: 25 16:46:32 -64.894677 0.1812 BFGS: 26 16:46:32 -64.899259 0.1668 BFGS: 27 16:46:32 -64.903335 0.1490 BFGS: 28 16:46:32 -64.906769 0.1322 BFGS: 29 16:46:32 -64.909416 0.1108 BFGS: 30 16:46:32 -64.911124 0.0825 BFGS: 31 16:46:32 -64.911730 0.0419 BFGS: 32 16:46:32 -64.911786 0.0379 BFGS: 33 16:46:32 -64.912042 0.0216 BFGS: 34 16:46:32 -64.912082 0.0070 BFGS: 35 16:46:32 -64.912089 0.0008 BFGS: 36 16:46:32 -64.912089 0.0004 BFGS: 37 16:46:32 -64.912089 0.0004 BFGS: 38 16:46:32 -64.912089 0.0006 BFGS: 39 16:46:32 -64.912089 0.0008 BFGS: 40 16:46:32 -64.912089 0.0008 BFGS: 41 16:46:33 -64.912089 0.0011 BFGS: 42 16:46:33 -64.912089 0.0011 BFGS: 43 16:46:33 -64.912089 0.0010 BFGS: 44 16:46:33 -64.912090 0.0009 BFGS: 45 16:46:33 -64.912090 0.0008 BFGS: 46 16:46:33 -64.912090 0.0004 BFGS: 47 16:46:33 -64.912090 0.0001 BFGS: 48 16:46:33 -64.912090 0.0000 BFGS: 49 16:46:33 -64.912090 0.0000 BFGS: 50 16:46:33 -64.912090 0.0000 BFGS: 51 16:46:33 -64.912090 0.0000 Minimization converged after 51 steps. Maximum force component: 8.11917315052364e-10 eV/Angstrom Maximum stress component: 2.1172854118331044e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 4.16605639e-01 2.50000000e-01] [9.41369428e-36 8.33943611e-02 2.50000000e-01] [0.00000000e+00 9.16605639e-01 7.50000000e-01] [0.00000000e+00 5.83394361e-01 7.50000000e-01] [5.00000000e-01 9.16605639e-01 2.50000000e-01] [5.00000000e-01 5.83394361e-01 2.50000000e-01] [5.00000000e-01 4.16605639e-01 7.50000000e-01] [5.00000000e-01 8.33943611e-02 7.50000000e-01]] cellpar = Cell([[2.4627285856664725, 1.7410973093625296e-37, 0.0], [6.163614946401248e-37, 4.266007850832264, 0.0], [0.0, 0.0, 6.784960869871392]]) forces = [[ 1.17307466e-46 8.11917315e-10 5.16525112e-10] [-4.85687575e-31 -8.11917315e-10 5.16525112e-10] [ 1.17307466e-46 8.11917315e-10 -5.16525112e-10] [-1.17307466e-46 -8.11917315e-10 -5.16525112e-10] [ 2.42843788e-31 8.11917315e-10 5.16525112e-10] [-4.85687575e-31 -8.11917315e-10 5.16525112e-10] [ 1.17307466e-46 8.11917315e-10 -5.16525112e-10] [-1.17307466e-46 -8.11917315e-10 -5.16525112e-10]] stress = [ 1.47662171e-10 -2.11728541e-10 -1.31176539e-11 0.00000000e+00 0.00000000e+00 -1.13126239e-46] energy per atom = -6.819867373882473 =============================================== 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.