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 14:26:45 6.511733 2.6917 BFGS: 1 14:26:45 6.207645 2.5812 BFGS: 2 14:26:45 5.830836 2.4441 BFGS: 3 14:26:45 5.474066 2.3140 BFGS: 4 14:26:45 5.136314 2.1905 BFGS: 5 14:26:45 4.816611 2.0733 BFGS: 6 14:26:45 4.514035 1.9621 BFGS: 7 14:26:46 4.227712 1.8565 BFGS: 8 14:26:46 3.956810 1.7564 BFGS: 9 14:26:46 3.700541 1.6614 BFGS: 10 14:26:46 3.458155 1.5712 BFGS: 11 14:26:46 3.228941 1.4857 BFGS: 12 14:26:46 3.012223 1.4046 BFGS: 13 14:26:46 2.807358 1.3276 BFGS: 14 14:26:46 2.613737 1.2546 BFGS: 15 14:26:46 2.430782 1.1854 BFGS: 16 14:26:46 2.257941 1.1197 BFGS: 17 14:26:46 2.094692 1.0575 BFGS: 18 14:26:46 1.940541 0.9984 BFGS: 19 14:26:46 1.795014 0.9424 BFGS: 20 14:26:46 1.657666 0.8894 BFGS: 21 14:26:46 1.528070 0.8390 BFGS: 22 14:26:46 1.405824 0.7913 BFGS: 23 14:26:46 1.290543 0.7461 BFGS: 24 14:26:46 1.181865 0.7033 BFGS: 25 14:26:46 1.079443 0.6627 BFGS: 26 14:26:46 0.982950 0.6242 BFGS: 27 14:26:46 0.892073 0.5878 BFGS: 28 14:26:46 0.806517 0.5533 BFGS: 29 14:26:46 0.726001 0.5206 BFGS: 30 14:26:46 0.650257 0.4896 BFGS: 31 14:26:46 0.579034 0.4603 BFGS: 32 14:26:46 0.512090 0.4325 BFGS: 33 14:26:46 0.449197 0.4063 BFGS: 34 14:26:46 0.390139 0.3814 BFGS: 35 14:26:46 0.334709 0.3579 BFGS: 36 14:26:46 0.282713 0.3356 BFGS: 37 14:26:46 0.233965 0.3146 BFGS: 38 14:26:46 0.188290 0.2946 BFGS: 39 14:26:46 0.145520 0.2758 BFGS: 40 14:26:46 0.105498 0.2580 BFGS: 41 14:26:46 0.068073 0.2412 BFGS: 42 14:26:46 0.033102 0.2253 BFGS: 43 14:26:46 0.000451 0.2102 BFGS: 44 14:26:46 -0.030010 0.1960 BFGS: 45 14:26:46 -0.058401 0.1826 BFGS: 46 14:26:46 -0.084838 0.1700 BFGS: 47 14:26:46 -0.109430 0.1580 BFGS: 48 14:26:46 -0.132282 0.1468 BFGS: 49 14:26:46 -0.153492 0.1361 BFGS: 50 14:26:46 -0.173152 0.1261 BFGS: 51 14:26:46 -0.191352 0.1167 BFGS: 52 14:26:46 -0.208175 0.1077 BFGS: 53 14:26:46 -0.223702 0.0994 BFGS: 54 14:26:46 -0.238006 0.0914 BFGS: 55 14:26:46 -0.251159 0.0840 BFGS: 56 14:26:46 -0.263229 0.0770 BFGS: 57 14:26:46 -0.274281 0.0704 BFGS: 58 14:26:46 -0.284374 0.0642 BFGS: 59 14:26:46 -0.293566 0.0584 BFGS: 60 14:26:46 -0.301911 0.0529 BFGS: 61 14:26:46 -0.309462 0.0478 BFGS: 62 14:26:46 -0.316266 0.0430 BFGS: 63 14:26:46 -0.322370 0.0385 BFGS: 64 14:26:46 -0.327817 0.0342 BFGS: 65 14:26:46 -0.332650 0.0303 BFGS: 66 14:26:46 -0.336905 0.0265 BFGS: 67 14:26:46 -0.340622 0.0231 BFGS: 68 14:26:46 -0.343834 0.0198 BFGS: 69 14:26:47 -0.346575 0.0168 BFGS: 70 14:26:47 -0.348875 0.0139 BFGS: 71 14:26:47 -0.350765 0.0113 BFGS: 72 14:26:47 -0.352272 0.0088 BFGS: 73 14:26:47 -0.353423 0.0065 BFGS: 74 14:26:47 -0.354241 0.0044 BFGS: 75 14:26:47 -0.354752 0.0024 BFGS: 76 14:26:47 -0.354976 0.0006 BFGS: 77 14:26:47 -0.354990 0.0000 BFGS: 78 14:26:47 -0.354990 0.0000 BFGS: 79 14:26:47 -0.354990 0.0000 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