element(s): ['F'] AFLOW prototype label: A_mC8_15_f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.76', '0.60027778', '1.5047396', '127.9003', '0.097966395', '0.92501578', '0.097105552'] model name: Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['F'] representative atom coordinates = [[0.5979664 0.42501578 0.09710555]] spacegroup = 15 cell = [[5.76, 0, 0], [0, 3.4576, 0], [-5.3242299248612, 0, 6.8392006109788]] ========================================= Step Time Energy fmax BFGS: 0 16:23:17 -6.204561 2.6741 BFGS: 1 16:23:17 -5.861378 5.3774 BFGS: 2 16:23:17 -6.370879 0.4025 BFGS: 3 16:23:17 -6.380016 0.4893 BFGS: 4 16:23:17 -6.403056 0.7894 BFGS: 5 16:23:17 -6.432851 0.9588 BFGS: 6 16:23:17 -6.463141 1.0448 BFGS: 7 16:23:17 -6.494259 1.0982 BFGS: 8 16:23:17 -6.525220 1.0788 BFGS: 9 16:23:17 -6.554990 1.0136 BFGS: 10 16:23:17 -6.582765 0.9210 BFGS: 11 16:23:17 -6.608051 0.8133 BFGS: 12 16:23:17 -6.630623 0.6986 BFGS: 13 16:23:17 -6.650436 0.5820 BFGS: 14 16:23:17 -6.667568 0.4671 BFGS: 15 16:23:17 -6.682168 0.3566 BFGS: 16 16:23:17 -6.694433 0.2531 BFGS: 17 16:23:17 -6.704592 0.1749 BFGS: 18 16:23:17 -6.712896 0.1221 BFGS: 19 16:23:17 -6.719606 0.0961 BFGS: 20 16:23:17 -6.724982 0.0795 BFGS: 21 16:23:17 -6.729270 0.0982 BFGS: 22 16:23:17 -6.732690 0.1175 BFGS: 23 16:23:17 -6.735419 0.1183 BFGS: 24 16:23:17 -6.737586 0.1010 BFGS: 25 16:23:17 -6.739277 0.0707 BFGS: 26 16:23:17 -6.740556 0.0576 BFGS: 27 16:23:17 -6.741527 0.0897 BFGS: 28 16:23:17 -6.742404 0.1471 BFGS: 29 16:23:17 -6.743727 0.2068 BFGS: 30 16:23:17 -6.746015 0.2597 BFGS: 31 16:23:17 -6.749537 0.2881 BFGS: 32 16:23:17 -6.754739 0.2654 BFGS: 33 16:23:17 -6.761884 0.1176 BFGS: 34 16:23:17 -6.766763 0.3450 BFGS: 35 16:23:17 -6.767807 0.2094 BFGS: 36 16:23:17 -6.770357 0.0485 BFGS: 37 16:23:17 -6.772357 0.0946 BFGS: 38 16:23:17 -6.773054 0.1445 BFGS: 39 16:23:17 -6.773476 0.0388 BFGS: 40 16:23:17 -6.773754 0.0129 BFGS: 41 16:23:17 -6.773899 0.0100 BFGS: 42 16:23:17 -6.773917 0.0099 BFGS: 43 16:23:17 -6.773921 0.0095 BFGS: 44 16:23:17 -6.773927 0.0096 BFGS: 45 16:23:17 -6.774013 0.0104 BFGS: 46 16:23:17 -6.774141 0.0168 BFGS: 47 16:23:17 -6.774480 0.0770 BFGS: 48 16:23:17 -6.775277 0.0754 BFGS: 49 16:23:17 -6.776239 0.0294 BFGS: 50 16:23:17 -6.776898 0.0598 BFGS: 51 16:23:17 -6.777346 0.1020 BFGS: 52 16:23:17 -6.777799 0.0258 BFGS: 53 16:23:17 -6.777867 0.0254 BFGS: 54 16:23:17 -6.777879 0.0102 BFGS: 55 16:23:17 -6.777893 0.0102 BFGS: 56 16:23:17 -6.777969 0.0254 BFGS: 57 16:23:17 -6.778058 0.0418 BFGS: 58 16:23:17 -6.778255 0.0674 BFGS: 59 16:23:17 -6.778548 0.0388 BFGS: 60 16:23:17 -6.778636 0.1712 BFGS: 61 16:23:17 -6.779035 0.0498 BFGS: 62 16:23:17 -6.779315 0.0246 BFGS: 63 16:23:17 -6.779424 0.1376 BFGS: 64 16:23:17 -6.779626 0.0352 BFGS: 65 16:23:17 -6.779799 0.0269 BFGS: 66 16:23:17 -6.780079 0.1563 BFGS: 67 16:23:18 -6.780462 0.0194 BFGS: 68 16:23:18 -6.780961 0.0562 BFGS: 69 16:23:18 -6.781137 0.1814 BFGS: 70 16:23:18 -6.781664 0.0437 BFGS: 71 16:23:18 -6.782274 0.0589 BFGS: 72 16:23:18 -6.782589 0.1756 BFGS: 73 16:23:18 -6.783268 0.0389 BFGS: 74 16:23:18 -6.783708 0.1178 BFGS: 75 16:23:18 -6.784176 0.0803 BFGS: 76 16:23:18 -6.784552 0.0146 BFGS: 77 16:23:18 -6.784640 0.1299 BFGS: 78 16:23:18 -6.784828 0.0109 BFGS: 79 16:23:18 -6.784930 0.0107 BFGS: 80 16:23:18 -6.784987 0.0673 BFGS: 81 16:23:18 -6.785053 0.0118 BFGS: 82 16:23:18 -6.785074 0.0111 BFGS: 83 16:23:18 -6.785101 0.0095 BFGS: 84 16:23:18 -6.785118 0.0119 BFGS: 85 16:23:18 -6.785182 0.0376 BFGS: 86 16:23:18 -6.785286 0.0530 BFGS: 87 16:23:18 -6.785517 0.0657 BFGS: 88 16:23:18 -6.785815 0.1338 BFGS: 89 16:23:18 -6.785981 0.0695 BFGS: 90 16:23:18 -6.786563 0.1067 BFGS: 91 16:23:18 -6.787894 0.0255 BFGS: 92 16:23:18 -6.781491 0.7650 BFGS: 93 16:23:18 -6.788785 0.1797 BFGS: 94 16:23:18 -6.789178 0.1145 BFGS: 95 16:23:18 -6.789367 0.0556 BFGS: 96 16:23:18 -6.789535 0.0168 BFGS: 97 16:23:18 -6.789875 0.0059 BFGS: 98 16:23:18 -6.789925 0.1994 BFGS: 99 16:23:18 -6.790391 0.0329 BFGS: 100 16:23:18 -6.790579 0.0043 BFGS: 101 16:23:18 -6.790449 0.1539 BFGS: 102 16:23:18 -6.790681 0.0157 BFGS: 103 16:23:18 -6.790720 0.0218 BFGS: 104 16:23:18 -6.790778 0.0742 BFGS: 105 16:23:18 -6.790829 0.0264 BFGS: 106 16:23:18 -6.790868 0.0090 BFGS: 107 16:23:18 -6.790919 0.0123 BFGS: 108 16:23:18 -6.790932 0.0078 BFGS: 109 16:23:18 -6.790938 0.0078 BFGS: 110 16:23:18 -6.790940 0.0027 BFGS: 111 16:23:18 -6.790940 0.0063 BFGS: 112 16:23:18 -6.790941 0.0085 BFGS: 113 16:23:18 -6.790942 0.0120 BFGS: 114 16:23:18 -6.790946 0.0169 BFGS: 115 16:23:18 -6.790954 0.0241 BFGS: 116 16:23:18 -6.790975 0.0330 BFGS: 117 16:23:18 -6.791033 0.0306 BFGS: 118 16:23:18 -6.791117 0.0306 BFGS: 119 16:23:18 -6.791370 0.0054 BFGS: 120 16:23:18 -6.791338 0.1462 BFGS: 121 16:23:18 -6.791700 0.0446 BFGS: 122 16:23:18 -6.791700 0.0119 BFGS: 123 16:23:18 -6.791736 0.0210 BFGS: 124 16:23:18 -6.791744 0.0289 BFGS: 125 16:23:18 -6.791758 0.0280 BFGS: 126 16:23:18 -6.791777 0.0199 BFGS: 127 16:23:18 -6.791799 0.0130 BFGS: 128 16:23:18 -6.791822 0.0060 BFGS: 129 16:23:18 -6.791839 0.0049 BFGS: 130 16:23:18 -6.791846 0.0130 BFGS: 131 16:23:18 -6.791829 0.0333 BFGS: 132 16:23:18 -6.791850 0.0049 BFGS: 133 16:23:18 -6.791851 0.0024 BFGS: 134 16:23:18 -6.791852 0.0009 BFGS: 135 16:23:18 -6.791852 0.0001 BFGS: 136 16:23:18 -6.791852 0.0004 BFGS: 137 16:23:18 -6.791852 0.0003 BFGS: 138 16:23:18 -6.791852 0.0001 BFGS: 139 16:23:18 -6.791852 0.0001 BFGS: 140 16:23:18 -6.791852 0.0001 BFGS: 141 16:23:18 -6.791852 0.0001 BFGS: 142 16:23:18 -6.791852 0.0002 BFGS: 143 16:23:18 -6.791852 0.0003 BFGS: 144 16:23:18 -6.791852 0.0004 BFGS: 145 16:23:18 -6.791852 0.0006 BFGS: 146 16:23:18 -6.791852 0.0008 BFGS: 147 16:23:19 -6.791852 0.0006 BFGS: 148 16:23:19 -6.791852 0.0002 BFGS: 149 16:23:19 -6.791852 0.0000 BFGS: 150 16:23:19 -6.791852 0.0000 BFGS: 151 16:23:19 -6.791852 0.0000 BFGS: 152 16:23:19 -6.791852 0.0000 BFGS: 153 16:23:19 -6.791852 0.0000 Minimization converged after 153 steps. Maximum force component: 2.652810202928942e-09 eV/Angstrom Maximum stress component: 9.33601833129043e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['F', 'F', 'F', 'F', 'F', 'F', 'F', 'F'] basis = [[5.55255125e-01 4.99999999e-01 8.28826871e-02] [4.44744875e-01 4.99999999e-01 4.17117313e-01] [5.52551250e-02 9.99999999e-01 8.28826871e-02] [9.44744875e-01 9.99999999e-01 4.17117313e-01] [4.44744875e-01 5.00000001e-01 9.17117313e-01] [5.55255125e-01 5.00000001e-01 5.82882687e-01] [9.44744875e-01 1.00100751e-09 9.17117313e-01] [5.52551250e-02 1.00100758e-09 5.82882687e-01]] cellpar = Cell([[6.124337787287488, 5.660755072429125e-17, 0.6573594267963492], [3.108931333697276e-17, 3.5561981080111154, 6.195657546511297e-17], [-4.985732399688086, 5.873671341778513e-17, 7.973140925325941]]) forces = [[-4.19556458e-10 9.73534140e-11 2.65281020e-09] [ 4.19556458e-10 9.73534140e-11 -2.65281020e-09] [-4.19556458e-10 9.73534140e-11 2.65281020e-09] [ 4.19556458e-10 9.73534140e-11 -2.65281020e-09] [ 4.19556458e-10 -9.73534140e-11 -2.65281020e-09] [-4.19556458e-10 -9.73534140e-11 2.65281020e-09] [ 4.19556458e-10 -9.73534140e-11 -2.65281020e-09] [-4.19556458e-10 -9.73534140e-11 2.65281020e-09]] stress = [-4.72059001e-11 -1.27630305e-11 -9.33601833e-11 -3.02873250e-27 -4.56725837e-12 3.73534899e-28] energy per atom = -0.8274418646565013 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC8_15_f, while relaxed is A_hR2_166_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.