element(s): ['F'] AFLOW prototype label: A_cP8_223_ac Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4518'] model name: Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['F', 'F'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ]] spacegroup = 223 cell = [[4.4518, 0, 0], [0, 4.4518, 0], [0, 0, 4.4518]] ========================================= Step Time Energy fmax BFGS: 0 15:19:51 6.511733 2.691657 BFGS: 1 15:19:51 6.207645 2.581220 BFGS: 2 15:19:51 5.830836 2.444100 BFGS: 3 15:19:51 5.474066 2.313965 BFGS: 4 15:19:51 5.136314 2.190466 BFGS: 5 15:19:51 4.816611 2.073266 BFGS: 6 15:19:51 4.514035 1.962051 BFGS: 7 15:19:51 4.227712 1.856518 BFGS: 8 15:19:51 3.956810 1.756382 BFGS: 9 15:19:51 3.700541 1.661371 BFGS: 10 15:19:51 3.458155 1.571229 BFGS: 11 15:19:52 3.228941 1.485710 BFGS: 12 15:19:52 3.012223 1.404582 BFGS: 13 15:19:52 2.807358 1.327624 BFGS: 14 15:19:52 2.613737 1.254628 BFGS: 15 15:19:52 2.430782 1.185393 BFGS: 16 15:19:52 2.257941 1.119731 BFGS: 17 15:19:52 2.094692 1.057463 BFGS: 18 15:19:52 1.940541 0.998417 BFGS: 19 15:19:52 1.795014 0.942432 BFGS: 20 15:19:52 1.657666 0.889354 BFGS: 21 15:19:52 1.528070 0.839037 BFGS: 22 15:19:52 1.405824 0.791341 BFGS: 23 15:19:52 1.290543 0.746135 BFGS: 24 15:19:52 1.181865 0.703292 BFGS: 25 15:19:52 1.079443 0.662695 BFGS: 26 15:19:52 0.982950 0.624230 BFGS: 27 15:19:52 0.892073 0.587789 BFGS: 28 15:19:52 0.806517 0.553270 BFGS: 29 15:19:52 0.726001 0.520576 BFGS: 30 15:19:52 0.650257 0.489615 BFGS: 31 15:19:52 0.579034 0.460298 BFGS: 32 15:19:52 0.512090 0.432543 BFGS: 33 15:19:52 0.449197 0.406270 BFGS: 34 15:19:52 0.390139 0.381404 BFGS: 35 15:19:52 0.334709 0.357874 BFGS: 36 15:19:52 0.282713 0.335612 BFGS: 37 15:19:52 0.233965 0.314553 BFGS: 38 15:19:52 0.188290 0.294636 BFGS: 39 15:19:52 0.145520 0.275802 BFGS: 40 15:19:52 0.105498 0.257996 BFGS: 41 15:19:52 0.068073 0.241165 BFGS: 42 15:19:52 0.033102 0.225261 BFGS: 43 15:19:52 0.000451 0.210234 BFGS: 44 15:19:52 -0.030010 0.196040 BFGS: 45 15:19:52 -0.058401 0.182635 BFGS: 46 15:19:52 -0.084838 0.169980 BFGS: 47 15:19:52 -0.109430 0.158036 BFGS: 48 15:19:52 -0.132282 0.146765 BFGS: 49 15:19:52 -0.153492 0.136133 BFGS: 50 15:19:52 -0.173152 0.126106 BFGS: 51 15:19:52 -0.191352 0.116653 BFGS: 52 15:19:52 -0.208175 0.107745 BFGS: 53 15:19:52 -0.223702 0.099352 BFGS: 54 15:19:52 -0.238006 0.091448 BFGS: 55 15:19:52 -0.251159 0.084006 BFGS: 56 15:19:52 -0.263229 0.077003 BFGS: 57 15:19:52 -0.274281 0.070416 BFGS: 58 15:19:52 -0.284374 0.064222 BFGS: 59 15:19:52 -0.293566 0.058400 BFGS: 60 15:19:52 -0.301911 0.052931 BFGS: 61 15:19:52 -0.309462 0.047796 BFGS: 62 15:19:52 -0.316266 0.042977 BFGS: 63 15:19:52 -0.322370 0.038457 BFGS: 64 15:19:52 -0.327817 0.034220 BFGS: 65 15:19:52 -0.332650 0.030251 BFGS: 66 15:19:52 -0.336905 0.026535 BFGS: 67 15:19:52 -0.340622 0.023058 BFGS: 68 15:19:52 -0.343834 0.019807 BFGS: 69 15:19:52 -0.346575 0.016771 BFGS: 70 15:19:52 -0.348875 0.013936 BFGS: 71 15:19:52 -0.350765 0.011293 BFGS: 72 15:19:52 -0.352272 0.008829 BFGS: 73 15:19:52 -0.353423 0.006537 BFGS: 74 15:19:52 -0.354241 0.004404 BFGS: 75 15:19:52 -0.354752 0.002424 BFGS: 76 15:19:52 -0.354976 0.000587 BFGS: 77 15:19:53 -0.354990 0.000029 BFGS: 78 15:19:53 -0.354990 0.000000 BFGS: 79 15:19:53 -0.354990 0.000000 Minimization converged after 79 steps. Maximum force component: 1.686943250867566e-33 eV/Angstrom Maximum stress component: 9.880672530568669e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['F', 'F', 'F', 'F', 'F', 'F', 'F', 'F'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.81443011e-33 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [5.51698682e-36 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[6.569332606504646, -2.510951102988475e-32, 8.616181141225582e-32], [3.369978528991613e-32, 6.569332606504646, -7.1797169889543e-17], [-3.025627455446245e-32, -7.179716988954289e-17, 6.569332606504646]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.68694325e-33 -6.44788789e-66 2.21255484e-65] [-1.68694325e-33 6.44788789e-66 -2.21255484e-65] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-9.88067253e-12 -9.88067253e-12 -9.88067253e-12 -4.12101743e-27 7.43783832e-37 5.49447349e-53] energy per atom = -0.022834160412113048 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0