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 16:44:22 6.511733 2.691657 BFGS: 1 16:44:22 6.207645 2.581220 BFGS: 2 16:44:22 5.830836 2.444100 BFGS: 3 16:44:22 5.474066 2.313965 BFGS: 4 16:44:22 5.136314 2.190466 BFGS: 5 16:44:22 4.816611 2.073266 BFGS: 6 16:44:22 4.514035 1.962051 BFGS: 7 16:44:22 4.227712 1.856518 BFGS: 8 16:44:22 3.956810 1.756382 BFGS: 9 16:44:22 3.700541 1.661371 BFGS: 10 16:44:22 3.458155 1.571229 BFGS: 11 16:44:22 3.228941 1.485710 BFGS: 12 16:44:22 3.012223 1.404582 BFGS: 13 16:44:23 2.807358 1.327624 BFGS: 14 16:44:23 2.613737 1.254628 BFGS: 15 16:44:23 2.430782 1.185393 BFGS: 16 16:44:23 2.257941 1.119731 BFGS: 17 16:44:23 2.094692 1.057463 BFGS: 18 16:44:23 1.940541 0.998417 BFGS: 19 16:44:23 1.795014 0.942432 BFGS: 20 16:44:23 1.657666 0.889354 BFGS: 21 16:44:23 1.528070 0.839037 BFGS: 22 16:44:23 1.405824 0.791341 BFGS: 23 16:44:23 1.290543 0.746135 BFGS: 24 16:44:23 1.181865 0.703292 BFGS: 25 16:44:23 1.079443 0.662695 BFGS: 26 16:44:23 0.982950 0.624230 BFGS: 27 16:44:23 0.892073 0.587789 BFGS: 28 16:44:23 0.806517 0.553270 BFGS: 29 16:44:23 0.726001 0.520576 BFGS: 30 16:44:23 0.650257 0.489615 BFGS: 31 16:44:23 0.579034 0.460298 BFGS: 32 16:44:23 0.512090 0.432543 BFGS: 33 16:44:23 0.449197 0.406270 BFGS: 34 16:44:23 0.390139 0.381404 BFGS: 35 16:44:23 0.334709 0.357874 BFGS: 36 16:44:23 0.282713 0.335612 BFGS: 37 16:44:23 0.233965 0.314553 BFGS: 38 16:44:23 0.188290 0.294636 BFGS: 39 16:44:23 0.145520 0.275802 BFGS: 40 16:44:23 0.105498 0.257996 BFGS: 41 16:44:23 0.068073 0.241165 BFGS: 42 16:44:23 0.033102 0.225261 BFGS: 43 16:44:23 0.000451 0.210234 BFGS: 44 16:44:23 -0.030010 0.196040 BFGS: 45 16:44:23 -0.058401 0.182635 BFGS: 46 16:44:23 -0.084838 0.169980 BFGS: 47 16:44:23 -0.109430 0.158036 BFGS: 48 16:44:23 -0.132282 0.146765 BFGS: 49 16:44:23 -0.153492 0.136133 BFGS: 50 16:44:23 -0.173152 0.126106 BFGS: 51 16:44:23 -0.191352 0.116653 BFGS: 52 16:44:23 -0.208175 0.107745 BFGS: 53 16:44:23 -0.223702 0.099352 BFGS: 54 16:44:23 -0.238006 0.091448 BFGS: 55 16:44:23 -0.251159 0.084006 BFGS: 56 16:44:23 -0.263229 0.077003 BFGS: 57 16:44:23 -0.274281 0.070416 BFGS: 58 16:44:23 -0.284374 0.064222 BFGS: 59 16:44:23 -0.293566 0.058400 BFGS: 60 16:44:23 -0.301911 0.052931 BFGS: 61 16:44:23 -0.309462 0.047796 BFGS: 62 16:44:23 -0.316266 0.042977 BFGS: 63 16:44:23 -0.322370 0.038457 BFGS: 64 16:44:23 -0.327817 0.034220 BFGS: 65 16:44:23 -0.332650 0.030251 BFGS: 66 16:44:23 -0.336905 0.026535 BFGS: 67 16:44:23 -0.340622 0.023058 BFGS: 68 16:44:23 -0.343834 0.019807 BFGS: 69 16:44:23 -0.346575 0.016771 BFGS: 70 16:44:23 -0.348875 0.013936 BFGS: 71 16:44:23 -0.350765 0.011293 BFGS: 72 16:44:23 -0.352272 0.008829 BFGS: 73 16:44:23 -0.353423 0.006537 BFGS: 74 16:44:23 -0.354241 0.004404 BFGS: 75 16:44:23 -0.354752 0.002424 BFGS: 76 16:44:23 -0.354976 0.000587 BFGS: 77 16:44:23 -0.354990 0.000029 BFGS: 78 16:44:23 -0.354990 0.000000 BFGS: 79 16:44:24 -0.354990 0.000000 Minimization converged after 79 steps. Maximum force component: 1.6869432508675658e-33 eV/Angstrom Maximum stress component: 9.880677407062031e-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 5.42364135e-34 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 1.46584901e-34] [5.00000000e-01 7.50000000e-01 3.37145273e-34] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[6.569332606504644, -1.6321119781380778e-31, -6.026326058719314e-32], [-7.035033980449788e-32, 6.569332606504644, 9.861211247015981e-19], [-4.686704604202149e-33, 9.861211247015827e-19, 6.569332606504644]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.68694325e-33 1.58150930e-34 2.37400025e-53] [ 1.68694325e-33 6.58962207e-35 9.89166772e-54] [ 1.05433953e-34 -1.68694325e-33 1.25202819e-34] [ 2.63584883e-35 1.68694325e-33 2.53226694e-52] [ 1.05433953e-34 1.31792441e-34 1.97833354e-53] [ 9.88443311e-36 5.27169766e-35 7.91333418e-54]] stress = [-9.88067741e-12 -9.88067741e-12 -9.88067741e-12 5.87850585e-28 -1.48756766e-36 4.84780193e-53] energy per atom = -0.022834160412113353 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0