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 09:42:44 -64.790102 0.096786 BFGS: 1 09:42:44 -64.790351 0.096767 BFGS: 2 09:42:44 -64.792533 0.096425 BFGS: 3 09:42:44 -64.792834 0.096354 BFGS: 4 09:42:44 -64.796458 0.128631 BFGS: 5 09:42:44 -64.800083 0.160643 BFGS: 6 09:42:44 -64.803810 0.182927 BFGS: 7 09:42:44 -64.807634 0.199141 BFGS: 8 09:42:44 -64.811537 0.211187 BFGS: 9 09:42:44 -64.815502 0.220209 BFGS: 10 09:42:44 -64.819519 0.226587 BFGS: 11 09:42:44 -64.823633 0.230712 BFGS: 12 09:42:44 -64.827843 0.234306 BFGS: 13 09:42:44 -64.832146 0.237233 BFGS: 14 09:42:44 -64.836530 0.239614 BFGS: 15 09:42:44 -64.841007 0.241026 BFGS: 16 09:42:44 -64.845775 0.240114 BFGS: 17 09:42:44 -64.850919 0.236827 BFGS: 18 09:42:44 -64.856334 0.232218 BFGS: 19 09:42:44 -64.861931 0.226831 BFGS: 20 09:42:44 -64.867620 0.221068 BFGS: 21 09:42:44 -64.873308 0.215255 BFGS: 22 09:42:44 -64.878930 0.208949 BFGS: 23 09:42:44 -64.884419 0.201558 BFGS: 24 09:42:44 -64.889698 0.192500 BFGS: 25 09:42:44 -64.894677 0.181180 BFGS: 26 09:42:44 -64.899259 0.166804 BFGS: 27 09:42:44 -64.903335 0.149015 BFGS: 28 09:42:44 -64.906769 0.132195 BFGS: 29 09:42:44 -64.909416 0.110789 BFGS: 30 09:42:44 -64.911124 0.082533 BFGS: 31 09:42:44 -64.911730 0.041910 BFGS: 32 09:42:44 -64.911786 0.037859 BFGS: 33 09:42:44 -64.912042 0.021566 BFGS: 34 09:42:44 -64.912082 0.007019 BFGS: 35 09:42:44 -64.912089 0.000793 BFGS: 36 09:42:45 -64.912089 0.000379 BFGS: 37 09:42:45 -64.912089 0.000352 BFGS: 38 09:42:45 -64.912089 0.000622 BFGS: 39 09:42:45 -64.912089 0.000767 BFGS: 40 09:42:45 -64.912089 0.000848 BFGS: 41 09:42:45 -64.912089 0.001126 BFGS: 42 09:42:45 -64.912089 0.001149 BFGS: 43 09:42:45 -64.912089 0.001029 BFGS: 44 09:42:45 -64.912090 0.000912 BFGS: 45 09:42:45 -64.912090 0.000798 BFGS: 46 09:42:45 -64.912090 0.000354 BFGS: 47 09:42:45 -64.912090 0.000058 BFGS: 48 09:42:45 -64.912090 0.000008 BFGS: 49 09:42:45 -64.912090 0.000001 BFGS: 50 09:42:45 -64.912090 0.000000 BFGS: 51 09:42:45 -64.912090 0.000000 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.