element(s): ['C', 'F'] AFLOW prototype label: AB4_mC20_15_e_2f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['8.8976', '0.49323413', '0.98188275', '115.6606', '0.68325323', '0.60491379', '0.99336632', '0.7154247', '0.41183968', '0.63915059', '0.61511786'] Parameter values for parameter set 1: ['8.7067', '0.51183571', '1.0053292', '120.2374', '0.32407854', '0.60275566', '0.35049859', '0.71251742', '0.39647486', '0.0022131469', '0.60962212'] model name: Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'F', 'F'] representative atom coordinates = [[0. 0.68325323 0.25 ] [0.60491379 0.99336632 0.7154247 ] [0.41183968 0.63915059 0.61511786]] spacegroup = 15 cell = [[8.8976, 0, 0], [0, 4.3886, 0], [-3.7832049574732, 0, 7.8747727084501]] ========================================= Step Time Energy fmax BFGS: 0 09:20:09 -86.739416 4.1655 BFGS: 1 09:20:09 -88.908371 1.2829 BFGS: 2 09:20:09 -89.148949 0.2371 BFGS: 3 09:20:09 -89.152742 0.1533 BFGS: 4 09:20:09 -89.154377 0.1009 BFGS: 5 09:20:09 -89.156523 0.1421 BFGS: 6 09:20:09 -89.169023 0.5190 BFGS: 7 09:20:09 -89.186374 0.7717 BFGS: 8 09:20:09 -89.203605 0.8117 BFGS: 9 09:20:09 -89.220268 0.7164 BFGS: 10 09:20:09 -89.234369 0.5248 BFGS: 11 09:20:09 -89.243725 0.2629 BFGS: 12 09:20:09 -89.246658 0.0545 BFGS: 13 09:20:09 -89.246935 0.0529 BFGS: 14 09:20:09 -89.248416 0.1131 BFGS: 15 09:20:09 -89.250673 0.1912 BFGS: 16 09:20:09 -89.255731 0.2768 BFGS: 17 09:20:09 -89.261392 0.3167 BFGS: 18 09:20:09 -89.267692 0.3300 BFGS: 19 09:20:09 -89.274402 0.3258 BFGS: 20 09:20:10 -89.281217 0.3090 BFGS: 21 09:20:10 -89.287795 0.2827 BFGS: 22 09:20:10 -89.293811 0.2496 BFGS: 23 09:20:10 -89.299013 0.2114 BFGS: 24 09:20:10 -89.303245 0.1695 BFGS: 25 09:20:10 -89.306446 0.1251 BFGS: 26 09:20:10 -89.308627 0.0791 BFGS: 27 09:20:10 -89.309852 0.0323 BFGS: 28 09:20:10 -89.310239 0.0283 BFGS: 29 09:20:10 -89.310276 0.0268 BFGS: 30 09:20:10 -89.310400 0.0224 BFGS: 31 09:20:10 -89.310509 0.0196 BFGS: 32 09:20:10 -89.310885 0.0379 BFGS: 33 09:20:10 -89.311578 0.0660 BFGS: 34 09:20:10 -89.313140 0.1042 BFGS: 35 09:20:10 -89.315215 0.1271 BFGS: 36 09:20:10 -89.317067 0.1355 BFGS: 37 09:20:10 -89.318903 0.1375 BFGS: 38 09:20:10 -89.320767 0.1402 BFGS: 39 09:20:10 -89.322669 0.1404 BFGS: 40 09:20:10 -89.324607 0.1374 BFGS: 41 09:20:10 -89.326578 0.1314 BFGS: 42 09:20:10 -89.328570 0.1231 BFGS: 43 09:20:10 -89.330577 0.1122 BFGS: 44 09:20:10 -89.332575 0.0994 BFGS: 45 09:20:10 -89.334557 0.0828 BFGS: 46 09:20:10 -89.336434 0.0677 BFGS: 47 09:20:10 -89.338193 0.0392 BFGS: 48 09:20:10 -89.339488 0.0477 BFGS: 49 09:20:10 -89.340080 0.0275 BFGS: 50 09:20:10 -89.340239 0.0143 BFGS: 51 09:20:10 -89.340338 0.0133 BFGS: 52 09:20:10 -89.340353 0.0137 BFGS: 53 09:20:10 -89.340364 0.0148 BFGS: 54 09:20:10 -89.340395 0.0167 BFGS: 55 09:20:10 -89.340469 0.0193 BFGS: 56 09:20:10 -89.340664 0.0310 BFGS: 57 09:20:10 -89.341146 0.0500 BFGS: 58 09:20:10 -89.341980 0.0659 BFGS: 59 09:20:10 -89.342825 0.0722 BFGS: 60 09:20:10 -89.343694 0.0731 BFGS: 61 09:20:10 -89.344561 0.0706 BFGS: 62 09:20:10 -89.345396 0.0655 BFGS: 63 09:20:10 -89.346173 0.0583 BFGS: 64 09:20:10 -89.346863 0.0494 BFGS: 65 09:20:10 -89.347440 0.0390 BFGS: 66 09:20:10 -89.347878 0.0269 BFGS: 67 09:20:10 -89.348149 0.0130 BFGS: 68 09:20:10 -89.348222 0.0068 BFGS: 69 09:20:11 -89.348225 0.0065 BFGS: 70 09:20:11 -89.348232 0.0058 BFGS: 71 09:20:11 -89.348236 0.0058 BFGS: 72 09:20:11 -89.348255 0.0059 BFGS: 73 09:20:11 -89.348291 0.0079 BFGS: 74 09:20:11 -89.348388 0.0139 BFGS: 75 09:20:11 -89.348599 0.0218 BFGS: 76 09:20:11 -89.348967 0.0280 BFGS: 77 09:20:11 -89.349332 0.0283 BFGS: 78 09:20:11 -89.349664 0.0241 BFGS: 79 09:20:11 -89.349923 0.0167 BFGS: 80 09:20:11 -89.350064 0.0063 BFGS: 81 09:20:11 -89.350078 0.0018 BFGS: 82 09:20:11 -89.350078 0.0016 BFGS: 83 09:20:11 -89.350078 0.0016 BFGS: 84 09:20:11 -89.350078 0.0016 BFGS: 85 09:20:11 -89.350079 0.0017 BFGS: 86 09:20:11 -89.350079 0.0018 BFGS: 87 09:20:11 -89.350081 0.0030 BFGS: 88 09:20:11 -89.350083 0.0047 BFGS: 89 09:20:11 -89.350090 0.0069 BFGS: 90 09:20:11 -89.350103 0.0091 BFGS: 91 09:20:11 -89.350124 0.0095 BFGS: 92 09:20:11 -89.350145 0.0063 BFGS: 93 09:20:11 -89.350153 0.0018 BFGS: 94 09:20:11 -89.350154 0.0002 BFGS: 95 09:20:11 -89.350154 0.0001 BFGS: 96 09:20:11 -89.350154 0.0001 BFGS: 97 09:20:11 -89.350154 0.0000 BFGS: 98 09:20:11 -89.350154 0.0000 BFGS: 99 09:20:11 -89.350154 0.0000 BFGS: 100 09:20:11 -89.350154 0.0000 BFGS: 101 09:20:11 -89.350154 0.0000 BFGS: 102 09:20:11 -89.350154 0.0000 Minimization converged after 102 steps. Maximum force component: 2.30927813234569e-09 eV/Angstrom Maximum stress component: 6.716781548293243e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F'] basis = [[1. 0.79833158 0.25 ] [0.5 0.29833158 0.25 ] [1. 0.20166842 0.75 ] [0.5 0.70166842 0.75 ] [0.5975852 0.88138923 0.70303361] [0.4024148 0.88138923 0.79696639] [0.0975852 0.38138923 0.70303361] [0.9024148 0.38138923 0.79696639] [0.4024148 0.11861077 0.29696639] [0.5975852 0.11861077 0.20303361] [0.9024148 0.61861077 0.29696639] [0.0975852 0.61861077 0.20303361] [0.39621288 0.52193621 0.60823451] [0.60378712 0.52193621 0.89176549] [0.89621288 0.02193621 0.60823451] [0.10378712 0.02193621 0.89176549] [0.60378712 0.47806379 0.39176549] [0.39621288 0.47806379 0.10823451] [0.10378712 0.97806379 0.39176549] [0.89621288 0.97806379 0.10823451]] cellpar = Cell([[9.266712432918746, -1.061061923805017e-17, -0.14643907024228245], [-6.20124074068396e-18, 4.5679389410781175, 1.56803644218591e-18], [-4.088152361511088, 8.022569045760906e-18, 7.839181206540313]]) forces = [[-2.85929618e-28 2.09274404e-10 7.18665065e-29] [-2.91412228e-28 2.09274404e-10 7.19531465e-29] [ 2.78216348e-28 -2.09274404e-10 -7.09779835e-29] [ 2.80675449e-28 -2.09274404e-10 -7.17834765e-29] [-2.01062778e-09 -4.82633577e-10 -1.19200291e-09] [ 2.01062778e-09 -4.82633577e-10 1.19200291e-09] [-2.01062778e-09 -4.82633577e-10 -1.19200291e-09] [ 2.01062778e-09 -4.82633577e-10 1.19200291e-09] [ 2.01062778e-09 4.82633577e-10 1.19200291e-09] [-2.01062778e-09 4.82633577e-10 -1.19200291e-09] [ 2.01062778e-09 4.82633577e-10 1.19200291e-09] [-2.01062778e-09 4.82633577e-10 -1.19200291e-09] [ 2.30927813e-09 5.55424993e-10 1.50084530e-09] [-2.30927813e-09 5.55424993e-10 -1.50084530e-09] [ 2.30927813e-09 5.55424993e-10 1.50084530e-09] [-2.30927813e-09 5.55424993e-10 -1.50084530e-09] [-2.30927813e-09 -5.55424993e-10 -1.50084530e-09] [ 2.30927813e-09 -5.55424993e-10 1.50084530e-09] [-2.30927813e-09 -5.55424993e-10 -1.50084530e-09] [ 2.30927813e-09 -5.55424993e-10 1.50084530e-09]] stress = [6.71678155e-11 3.95414740e-11 2.72706079e-11 4.32278076e-29 3.90995073e-11 6.97715106e-29] energy per atom = -4.430740740440203 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'F', 'F'] representative atom coordinates = [[0. 0.32407854 0.25 ] [0.60275566 0.35049859 0.71251742] [0.39647486 0.00221315 0.60962212]] spacegroup = 15 cell = [[8.7067, 0, 0], [0, 4.4564, 0], [-4.4079210886585, 0, 7.5622080959307]] ========================================= Step Time Energy fmax BFGS: 0 09:20:13 -86.800525 4.1843 BFGS: 1 09:20:13 -88.994537 1.2935 BFGS: 2 09:20:13 -89.237625 0.2013 BFGS: 3 09:20:13 -89.240726 0.1617 BFGS: 4 09:20:13 -89.241667 0.0980 BFGS: 5 09:20:13 -89.242245 0.1005 BFGS: 6 09:20:13 -89.250793 0.3029 BFGS: 7 09:20:13 -89.259402 0.4221 BFGS: 8 09:20:13 -89.268311 0.4701 BFGS: 9 09:20:13 -89.277413 0.4793 BFGS: 10 09:20:13 -89.286405 0.4642 BFGS: 11 09:20:13 -89.294990 0.4335 BFGS: 12 09:20:13 -89.302934 0.3931 BFGS: 13 09:20:13 -89.310077 0.3471 BFGS: 14 09:20:13 -89.316329 0.2981 BFGS: 15 09:20:13 -89.321657 0.2482 BFGS: 16 09:20:13 -89.326063 0.1986 BFGS: 17 09:20:13 -89.329577 0.1504 BFGS: 18 09:20:13 -89.332243 0.1041 BFGS: 19 09:20:13 -89.334118 0.0606 BFGS: 20 09:20:13 -89.335270 0.0305 BFGS: 21 09:20:13 -89.335786 0.0243 BFGS: 22 09:20:13 -89.335879 0.0227 BFGS: 23 09:20:13 -89.335982 0.0221 BFGS: 24 09:20:13 -89.336272 0.0220 BFGS: 25 09:20:13 -89.336807 0.0256 BFGS: 26 09:20:13 -89.337841 0.0558 BFGS: 27 09:20:13 -89.339471 0.1009 BFGS: 28 09:20:13 -89.341964 0.1349 BFGS: 29 09:20:13 -89.344506 0.1118 BFGS: 30 09:20:13 -89.345034 0.0407 BFGS: 31 09:20:13 -89.345163 0.0101 BFGS: 32 09:20:13 -89.345182 0.0085 BFGS: 33 09:20:13 -89.345189 0.0081 BFGS: 34 09:20:13 -89.345199 0.0088 BFGS: 35 09:20:13 -89.345217 0.0099 BFGS: 36 09:20:14 -89.345261 0.0152 BFGS: 37 09:20:14 -89.345366 0.0257 BFGS: 38 09:20:14 -89.345604 0.0395 BFGS: 39 09:20:14 -89.346047 0.0502 BFGS: 40 09:20:14 -89.346584 0.0438 BFGS: 41 09:20:14 -89.346897 0.0187 BFGS: 42 09:20:14 -89.346960 0.0060 BFGS: 43 09:20:14 -89.346970 0.0054 BFGS: 44 09:20:14 -89.346975 0.0055 BFGS: 45 09:20:14 -89.346990 0.0072 BFGS: 46 09:20:14 -89.347022 0.0110 BFGS: 47 09:20:14 -89.347106 0.0173 BFGS: 48 09:20:14 -89.347308 0.0266 BFGS: 49 09:20:14 -89.347767 0.0385 BFGS: 50 09:20:14 -89.348256 0.0426 BFGS: 51 09:20:14 -89.348723 0.0412 BFGS: 52 09:20:14 -89.349126 0.0364 BFGS: 53 09:20:14 -89.349457 0.0294 BFGS: 54 09:20:14 -89.349708 0.0209 BFGS: 55 09:20:14 -89.349867 0.0113 BFGS: 56 09:20:14 -89.349926 0.0023 BFGS: 57 09:20:14 -89.349926 0.0025 BFGS: 58 09:20:14 -89.349927 0.0026 BFGS: 59 09:20:14 -89.349927 0.0026 BFGS: 60 09:20:14 -89.349928 0.0026 BFGS: 61 09:20:14 -89.349930 0.0027 BFGS: 62 09:20:14 -89.349937 0.0031 BFGS: 63 09:20:14 -89.349953 0.0051 BFGS: 64 09:20:14 -89.349989 0.0077 BFGS: 65 09:20:14 -89.350051 0.0092 BFGS: 66 09:20:14 -89.350116 0.0072 BFGS: 67 09:20:14 -89.350148 0.0028 BFGS: 68 09:20:14 -89.350153 0.0007 BFGS: 69 09:20:14 -89.350153 0.0003 BFGS: 70 09:20:14 -89.350153 0.0002 BFGS: 71 09:20:14 -89.350153 0.0002 BFGS: 72 09:20:14 -89.350153 0.0002 BFGS: 73 09:20:14 -89.350153 0.0002 BFGS: 74 09:20:14 -89.350153 0.0002 BFGS: 75 09:20:14 -89.350153 0.0002 BFGS: 76 09:20:14 -89.350153 0.0003 BFGS: 77 09:20:14 -89.350153 0.0004 BFGS: 78 09:20:14 -89.350153 0.0005 BFGS: 79 09:20:14 -89.350153 0.0005 BFGS: 80 09:20:14 -89.350154 0.0002 BFGS: 81 09:20:14 -89.350154 0.0000 BFGS: 82 09:20:14 -89.350154 0.0000 BFGS: 83 09:20:14 -89.350154 0.0000 BFGS: 84 09:20:14 -89.350154 0.0000 BFGS: 85 09:20:14 -89.350154 0.0000 BFGS: 86 09:20:14 -89.350154 0.0000 BFGS: 87 09:20:14 -89.350154 0.0000 Minimization converged after 87 steps. Maximum force component: 6.4345992308991596e-09 eV/Angstrom Maximum stress component: 2.0916907670989793e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F'] basis = [[1. 0.29833158 0.25 ] [0.5 0.79833158 0.25 ] [1. 0.70166842 0.75 ] [0.5 0.20166842 0.75 ] [0.5975852 0.38138923 0.70303361] [0.4024148 0.38138923 0.79696639] [0.0975852 0.88138923 0.70303361] [0.9024148 0.88138923 0.79696639] [0.4024148 0.61861077 0.29696639] [0.5975852 0.61861077 0.20303361] [0.9024148 0.11861077 0.29696639] [0.0975852 0.11861077 0.20303361] [0.39621288 0.02193621 0.60823451] [0.60378712 0.02193621 0.89176549] [0.89621288 0.52193621 0.60823451] [0.10378712 0.52193621 0.89176549] [0.60378712 0.97806379 0.39176549] [0.39621288 0.97806379 0.10823451] [0.10378712 0.47806379 0.39176549] [0.89621288 0.47806379 0.10823451]] cellpar = Cell([[9.263652132297057, -4.9408174022168465e-18, 0.27955849114748754], [-3.138532722398562e-18, 4.567938940158677, -1.3816765882965108e-17], [-4.444075480910684, -2.059743381490278e-17, 7.643032434615986]]) forces = [[ 2.84414005e-27 -4.13946874e-09 1.25207607e-26] [ 2.84414005e-27 -4.13946874e-09 1.25207607e-26] [-2.83683232e-27 4.13946874e-09 -1.25205402e-26] [-2.83683232e-27 4.13946874e-09 -1.25205402e-26] [-5.61929631e-10 4.71417936e-09 2.37808782e-09] [ 5.61929631e-10 4.71417936e-09 -2.37808782e-09] [-5.61929631e-10 4.71417936e-09 2.37808782e-09] [ 5.61929631e-10 4.71417936e-09 -2.37808782e-09] [ 5.61929631e-10 -4.71417936e-09 -2.37808782e-09] [-5.61929631e-10 -4.71417936e-09 2.37808782e-09] [ 5.61929631e-10 -4.71417936e-09 -2.37808782e-09] [-5.61929631e-10 -4.71417936e-09 2.37808782e-09] [-7.90614105e-10 -6.43459923e-09 4.48421041e-09] [ 7.90614105e-10 -6.43459923e-09 -4.48421041e-09] [-7.90614105e-10 -6.43459923e-09 4.48421041e-09] [ 7.90614105e-10 -6.43459923e-09 -4.48421041e-09] [ 7.90614105e-10 6.43459923e-09 -4.48421041e-09] [-7.90614105e-10 6.43459923e-09 4.48421041e-09] [ 7.90614105e-10 6.43459923e-09 -4.48421041e-09] [-7.90614105e-10 6.43459923e-09 4.48421041e-09]] stress = [ 1.79682096e-11 -2.09169077e-10 1.46424917e-10 -1.13901562e-29 -9.56595482e-12 4.44997516e-29] energy per atom = -4.430740740440216 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0