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 12:46:17 -86.739416 4.165482 BFGS: 1 12:46:17 -88.908371 1.282875 BFGS: 2 12:46:17 -89.148949 0.237132 BFGS: 3 12:46:18 -89.152742 0.153301 BFGS: 4 12:46:18 -89.154377 0.100882 BFGS: 5 12:46:18 -89.156523 0.142087 BFGS: 6 12:46:18 -89.169023 0.519014 BFGS: 7 12:46:18 -89.186374 0.771672 BFGS: 8 12:46:18 -89.203605 0.811745 BFGS: 9 12:46:19 -89.220268 0.716407 BFGS: 10 12:46:19 -89.234369 0.524766 BFGS: 11 12:46:19 -89.243725 0.262864 BFGS: 12 12:46:19 -89.246658 0.054533 BFGS: 13 12:46:19 -89.246935 0.052910 BFGS: 14 12:46:19 -89.248416 0.113129 BFGS: 15 12:46:20 -89.250673 0.191239 BFGS: 16 12:46:20 -89.255731 0.276818 BFGS: 17 12:46:20 -89.261392 0.316703 BFGS: 18 12:46:20 -89.267692 0.330041 BFGS: 19 12:46:20 -89.274402 0.325834 BFGS: 20 12:46:20 -89.281217 0.308976 BFGS: 21 12:46:21 -89.287795 0.282740 BFGS: 22 12:46:21 -89.293811 0.249585 BFGS: 23 12:46:21 -89.299013 0.211383 BFGS: 24 12:46:21 -89.303245 0.169546 BFGS: 25 12:46:21 -89.306446 0.125150 BFGS: 26 12:46:21 -89.308627 0.079089 BFGS: 27 12:46:21 -89.309852 0.032260 BFGS: 28 12:46:22 -89.310239 0.028250 BFGS: 29 12:46:22 -89.310276 0.026836 BFGS: 30 12:46:22 -89.310400 0.022352 BFGS: 31 12:46:22 -89.310509 0.019614 BFGS: 32 12:46:22 -89.310885 0.037877 BFGS: 33 12:46:22 -89.311578 0.066037 BFGS: 34 12:46:23 -89.313140 0.104218 BFGS: 35 12:46:23 -89.315215 0.127096 BFGS: 36 12:46:23 -89.317067 0.135480 BFGS: 37 12:46:23 -89.318903 0.137452 BFGS: 38 12:46:23 -89.320767 0.140160 BFGS: 39 12:46:23 -89.322669 0.140435 BFGS: 40 12:46:24 -89.324607 0.137369 BFGS: 41 12:46:24 -89.326578 0.131448 BFGS: 42 12:46:24 -89.328570 0.123131 BFGS: 43 12:46:24 -89.330577 0.112212 BFGS: 44 12:46:24 -89.332575 0.099387 BFGS: 45 12:46:24 -89.334557 0.082822 BFGS: 46 12:46:24 -89.336434 0.067685 BFGS: 47 12:46:25 -89.338193 0.039186 BFGS: 48 12:46:25 -89.339488 0.047695 BFGS: 49 12:46:25 -89.340080 0.027542 BFGS: 50 12:46:25 -89.340239 0.014324 BFGS: 51 12:46:25 -89.340338 0.013251 BFGS: 52 12:46:25 -89.340353 0.013696 BFGS: 53 12:46:26 -89.340364 0.014827 BFGS: 54 12:46:26 -89.340395 0.016694 BFGS: 55 12:46:26 -89.340469 0.019269 BFGS: 56 12:46:26 -89.340664 0.031025 BFGS: 57 12:46:26 -89.341146 0.049956 BFGS: 58 12:46:26 -89.341980 0.065943 BFGS: 59 12:46:27 -89.342825 0.072175 BFGS: 60 12:46:27 -89.343694 0.073101 BFGS: 61 12:46:27 -89.344561 0.070555 BFGS: 62 12:46:27 -89.345396 0.065456 BFGS: 63 12:46:27 -89.346173 0.058320 BFGS: 64 12:46:27 -89.346863 0.049441 BFGS: 65 12:46:28 -89.347440 0.038957 BFGS: 66 12:46:28 -89.347878 0.026869 BFGS: 67 12:46:28 -89.348149 0.012965 BFGS: 68 12:46:28 -89.348222 0.006787 BFGS: 69 12:46:28 -89.348225 0.006508 BFGS: 70 12:46:28 -89.348232 0.005811 BFGS: 71 12:46:29 -89.348236 0.005798 BFGS: 72 12:46:29 -89.348255 0.005917 BFGS: 73 12:46:29 -89.348291 0.007870 BFGS: 74 12:46:29 -89.348388 0.013946 BFGS: 75 12:46:29 -89.348599 0.021782 BFGS: 76 12:46:29 -89.348967 0.028005 BFGS: 77 12:46:29 -89.349332 0.028253 BFGS: 78 12:46:29 -89.349664 0.024124 BFGS: 79 12:46:30 -89.349923 0.016675 BFGS: 80 12:46:30 -89.350064 0.006268 BFGS: 81 12:46:30 -89.350078 0.001834 BFGS: 82 12:46:30 -89.350078 0.001642 BFGS: 83 12:46:30 -89.350078 0.001607 BFGS: 84 12:46:30 -89.350078 0.001612 BFGS: 85 12:46:31 -89.350079 0.001658 BFGS: 86 12:46:31 -89.350079 0.001778 BFGS: 87 12:46:31 -89.350081 0.003044 BFGS: 88 12:46:31 -89.350083 0.004717 BFGS: 89 12:46:31 -89.350090 0.006919 BFGS: 90 12:46:31 -89.350103 0.009113 BFGS: 91 12:46:31 -89.350124 0.009528 BFGS: 92 12:46:32 -89.350145 0.006258 BFGS: 93 12:46:32 -89.350153 0.001841 BFGS: 94 12:46:32 -89.350154 0.000205 BFGS: 95 12:46:32 -89.350154 0.000126 BFGS: 96 12:46:32 -89.350154 0.000066 BFGS: 97 12:46:32 -89.350154 0.000019 BFGS: 98 12:46:33 -89.350154 0.000002 BFGS: 99 12:46:33 -89.350154 0.000001 BFGS: 100 12:46:33 -89.350154 0.000000 BFGS: 101 12:46:33 -89.350154 0.000000 BFGS: 102 12:46:33 -89.350154 0.000000 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 12:46:49 -86.800525 4.184291 BFGS: 1 12:46:50 -88.994537 1.293524 BFGS: 2 12:46:50 -89.237625 0.201302 BFGS: 3 12:46:50 -89.240726 0.161682 BFGS: 4 12:46:50 -89.241667 0.097970 BFGS: 5 12:46:50 -89.242245 0.100510 BFGS: 6 12:46:50 -89.250793 0.302946 BFGS: 7 12:46:51 -89.259402 0.422128 BFGS: 8 12:46:51 -89.268311 0.470139 BFGS: 9 12:46:51 -89.277413 0.479282 BFGS: 10 12:46:51 -89.286405 0.464186 BFGS: 11 12:46:51 -89.294990 0.433519 BFGS: 12 12:46:51 -89.302934 0.393127 BFGS: 13 12:46:51 -89.310077 0.347067 BFGS: 14 12:46:52 -89.316329 0.298129 BFGS: 15 12:46:52 -89.321657 0.248218 BFGS: 16 12:46:52 -89.326063 0.198649 BFGS: 17 12:46:52 -89.329577 0.150368 BFGS: 18 12:46:52 -89.332243 0.104125 BFGS: 19 12:46:52 -89.334118 0.060635 BFGS: 20 12:46:52 -89.335270 0.030519 BFGS: 21 12:46:53 -89.335786 0.024331 BFGS: 22 12:46:53 -89.335879 0.022667 BFGS: 23 12:46:53 -89.335982 0.022069 BFGS: 24 12:46:53 -89.336272 0.022028 BFGS: 25 12:46:53 -89.336807 0.025625 BFGS: 26 12:46:53 -89.337841 0.055849 BFGS: 27 12:46:53 -89.339471 0.100902 BFGS: 28 12:46:54 -89.341964 0.134945 BFGS: 29 12:46:54 -89.344506 0.111836 BFGS: 30 12:46:54 -89.345034 0.040714 BFGS: 31 12:46:54 -89.345163 0.010082 BFGS: 32 12:46:54 -89.345182 0.008512 BFGS: 33 12:46:54 -89.345189 0.008094 BFGS: 34 12:46:55 -89.345199 0.008813 BFGS: 35 12:46:55 -89.345217 0.009899 BFGS: 36 12:46:55 -89.345261 0.015231 BFGS: 37 12:46:55 -89.345366 0.025726 BFGS: 38 12:46:55 -89.345604 0.039492 BFGS: 39 12:46:55 -89.346047 0.050167 BFGS: 40 12:46:55 -89.346584 0.043791 BFGS: 41 12:46:56 -89.346897 0.018722 BFGS: 42 12:46:56 -89.346960 0.005996 BFGS: 43 12:46:56 -89.346970 0.005427 BFGS: 44 12:46:56 -89.346975 0.005541 BFGS: 45 12:46:56 -89.346990 0.007235 BFGS: 46 12:46:56 -89.347022 0.011031 BFGS: 47 12:46:56 -89.347106 0.017341 BFGS: 48 12:46:57 -89.347308 0.026627 BFGS: 49 12:46:57 -89.347767 0.038516 BFGS: 50 12:46:57 -89.348256 0.042627 BFGS: 51 12:46:57 -89.348723 0.041240 BFGS: 52 12:46:57 -89.349126 0.036442 BFGS: 53 12:46:57 -89.349457 0.029419 BFGS: 54 12:46:57 -89.349708 0.020893 BFGS: 55 12:46:58 -89.349867 0.011284 BFGS: 56 12:46:58 -89.349926 0.002350 BFGS: 57 12:46:58 -89.349926 0.002484 BFGS: 58 12:46:58 -89.349927 0.002589 BFGS: 59 12:46:58 -89.349927 0.002612 BFGS: 60 12:46:58 -89.349928 0.002648 BFGS: 61 12:46:58 -89.349930 0.002713 BFGS: 62 12:46:59 -89.349937 0.003073 BFGS: 63 12:46:59 -89.349953 0.005125 BFGS: 64 12:46:59 -89.349989 0.007664 BFGS: 65 12:46:59 -89.350051 0.009186 BFGS: 66 12:46:59 -89.350116 0.007234 BFGS: 67 12:46:59 -89.350148 0.002823 BFGS: 68 12:46:59 -89.350153 0.000727 BFGS: 69 12:46:59 -89.350153 0.000259 BFGS: 70 12:47:00 -89.350153 0.000190 BFGS: 71 12:47:00 -89.350153 0.000198 BFGS: 72 12:47:00 -89.350153 0.000202 BFGS: 73 12:47:00 -89.350153 0.000208 BFGS: 74 12:47:00 -89.350153 0.000216 BFGS: 75 12:47:00 -89.350153 0.000226 BFGS: 76 12:47:00 -89.350153 0.000282 BFGS: 77 12:47:01 -89.350153 0.000417 BFGS: 78 12:47:01 -89.350153 0.000522 BFGS: 79 12:47:01 -89.350153 0.000461 BFGS: 80 12:47:01 -89.350154 0.000219 BFGS: 81 12:47:01 -89.350154 0.000038 BFGS: 82 12:47:01 -89.350154 0.000002 BFGS: 83 12:47:02 -89.350154 0.000001 BFGS: 84 12:47:02 -89.350154 0.000000 BFGS: 85 12:47:02 -89.350154 0.000000 BFGS: 86 12:47:02 -89.350154 0.000000 BFGS: 87 12:47:02 -89.350154 0.000000 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