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 16:56:14 -64.790102 0.096786 BFGS: 1 16:56:14 -64.790351 0.096767 BFGS: 2 16:56:14 -64.792533 0.096425 BFGS: 3 16:56:14 -64.792834 0.096354 BFGS: 4 16:56:14 -64.796458 0.128631 BFGS: 5 16:56:14 -64.800083 0.160643 BFGS: 6 16:56:14 -64.803810 0.182927 BFGS: 7 16:56:14 -64.807634 0.199141 BFGS: 8 16:56:14 -64.811537 0.211187 BFGS: 9 16:56:14 -64.815502 0.220209 BFGS: 10 16:56:14 -64.819519 0.226587 BFGS: 11 16:56:14 -64.823633 0.230712 BFGS: 12 16:56:14 -64.827843 0.234306 BFGS: 13 16:56:14 -64.832146 0.237233 BFGS: 14 16:56:14 -64.836530 0.239614 BFGS: 15 16:56:14 -64.841007 0.241026 BFGS: 16 16:56:14 -64.845775 0.240114 BFGS: 17 16:56:14 -64.850919 0.236827 BFGS: 18 16:56:14 -64.856334 0.232218 BFGS: 19 16:56:15 -64.861931 0.226831 BFGS: 20 16:56:15 -64.867620 0.221068 BFGS: 21 16:56:15 -64.873308 0.215255 BFGS: 22 16:56:15 -64.878930 0.208949 BFGS: 23 16:56:15 -64.884419 0.201558 BFGS: 24 16:56:15 -64.889698 0.192500 BFGS: 25 16:56:15 -64.894677 0.181180 BFGS: 26 16:56:15 -64.899259 0.166804 BFGS: 27 16:56:15 -64.903335 0.149015 BFGS: 28 16:56:15 -64.906769 0.132195 BFGS: 29 16:56:15 -64.909416 0.110789 BFGS: 30 16:56:15 -64.911124 0.082533 BFGS: 31 16:56:15 -64.911730 0.041910 BFGS: 32 16:56:15 -64.911786 0.037859 BFGS: 33 16:56:15 -64.912042 0.021566 BFGS: 34 16:56:15 -64.912082 0.007019 BFGS: 35 16:56:15 -64.912089 0.000793 BFGS: 36 16:56:15 -64.912089 0.000379 BFGS: 37 16:56:15 -64.912089 0.000352 BFGS: 38 16:56:15 -64.912089 0.000622 BFGS: 39 16:56:15 -64.912089 0.000767 BFGS: 40 16:56:15 -64.912089 0.000848 BFGS: 41 16:56:15 -64.912089 0.001126 BFGS: 42 16:56:15 -64.912089 0.001149 BFGS: 43 16:56:15 -64.912089 0.001029 BFGS: 44 16:56:15 -64.912090 0.000912 BFGS: 45 16:56:15 -64.912090 0.000798 BFGS: 46 16:56:15 -64.912090 0.000354 BFGS: 47 16:56:15 -64.912090 0.000058 BFGS: 48 16:56:15 -64.912090 0.000008 BFGS: 49 16:56:15 -64.912090 0.000001 BFGS: 50 16:56:15 -64.912090 0.000000 BFGS: 51 16:56:15 -64.912090 0.000000 Minimization converged after 51 steps. Maximum force component: 8.119376586558346e-10 eV/Angstrom Maximum stress component: 2.1173092869666428e-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] [2.28635427e-33 8.33943611e-02 2.50000000e-01] [0.00000000e+00 9.16605639e-01 7.50000000e-01] [1.24744939e-33 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, -1.2384794960075636e-37, 0.0], [2.136579592671037e-37, 4.2660078508322625, 0.0], [0.0, 0.0, 6.784960869871351]]) forces = [[ 1.63160670e-31 8.11937659e-10 5.16522997e-10] [-4.06649376e-47 -8.11937659e-10 5.16522997e-10] [-2.42843788e-31 8.11937659e-10 -5.16522997e-10] [-4.06649376e-47 -8.11937659e-10 -5.16522997e-10] [ 4.06649376e-47 8.11937659e-10 5.16522997e-10] [-1.21421894e-31 -8.11937659e-10 5.16522997e-10] [-2.42843788e-31 8.11937659e-10 -5.16522997e-10] [-4.06649376e-47 -8.11937659e-10 -5.16522997e-10]] stress = [ 1.47662929e-10 -2.11730929e-10 -1.31180217e-11 0.00000000e+00 0.00000000e+00 -4.69291026e-33] energy per atom = -6.819867373882466 =============================================== 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.