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 16:33:16 -6.204561 2.674093 BFGS: 1 16:33:16 -5.861378 5.377411 BFGS: 2 16:33:16 -6.370879 0.402467 BFGS: 3 16:33:16 -6.380016 0.489287 BFGS: 4 16:33:16 -6.403056 0.789405 BFGS: 5 16:33:16 -6.432851 0.958787 BFGS: 6 16:33:16 -6.463141 1.044822 BFGS: 7 16:33:16 -6.494259 1.098235 BFGS: 8 16:33:16 -6.525220 1.078757 BFGS: 9 16:33:16 -6.554990 1.013553 BFGS: 10 16:33:16 -6.582765 0.920986 BFGS: 11 16:33:16 -6.608051 0.813344 BFGS: 12 16:33:16 -6.630623 0.698605 BFGS: 13 16:33:16 -6.650436 0.581976 BFGS: 14 16:33:16 -6.667568 0.467058 BFGS: 15 16:33:16 -6.682168 0.356620 BFGS: 16 16:33:16 -6.694433 0.253101 BFGS: 17 16:33:16 -6.704592 0.174867 BFGS: 18 16:33:16 -6.712896 0.122052 BFGS: 19 16:33:16 -6.719606 0.096122 BFGS: 20 16:33:17 -6.724982 0.079458 BFGS: 21 16:33:17 -6.729270 0.098248 BFGS: 22 16:33:17 -6.732690 0.117524 BFGS: 23 16:33:17 -6.735419 0.118253 BFGS: 24 16:33:17 -6.737586 0.100982 BFGS: 25 16:33:17 -6.739277 0.070690 BFGS: 26 16:33:17 -6.740556 0.057555 BFGS: 27 16:33:17 -6.741527 0.089681 BFGS: 28 16:33:17 -6.742404 0.147119 BFGS: 29 16:33:17 -6.743727 0.206830 BFGS: 30 16:33:17 -6.746015 0.259696 BFGS: 31 16:33:17 -6.749537 0.288111 BFGS: 32 16:33:17 -6.754739 0.265445 BFGS: 33 16:33:17 -6.761884 0.117631 BFGS: 34 16:33:17 -6.766763 0.345017 BFGS: 35 16:33:17 -6.767807 0.209405 BFGS: 36 16:33:17 -6.770357 0.048497 BFGS: 37 16:33:17 -6.772357 0.094551 BFGS: 38 16:33:17 -6.773054 0.144476 BFGS: 39 16:33:18 -6.773476 0.038785 BFGS: 40 16:33:18 -6.773754 0.012946 BFGS: 41 16:33:18 -6.773899 0.010006 BFGS: 42 16:33:18 -6.773917 0.009885 BFGS: 43 16:33:18 -6.773921 0.009496 BFGS: 44 16:33:18 -6.773927 0.009600 BFGS: 45 16:33:18 -6.774013 0.010426 BFGS: 46 16:33:18 -6.774141 0.016763 BFGS: 47 16:33:18 -6.774480 0.076952 BFGS: 48 16:33:18 -6.775277 0.075351 BFGS: 49 16:33:18 -6.776239 0.029390 BFGS: 50 16:33:18 -6.776898 0.059753 BFGS: 51 16:33:18 -6.777346 0.102001 BFGS: 52 16:33:19 -6.777799 0.025754 BFGS: 53 16:33:19 -6.777867 0.025370 BFGS: 54 16:33:19 -6.777879 0.010159 BFGS: 55 16:33:19 -6.777893 0.010182 BFGS: 56 16:33:19 -6.777969 0.025407 BFGS: 57 16:33:19 -6.778058 0.041841 BFGS: 58 16:33:19 -6.778255 0.067441 BFGS: 59 16:33:19 -6.778548 0.038773 BFGS: 60 16:33:19 -6.778636 0.171218 BFGS: 61 16:33:19 -6.779035 0.049821 BFGS: 62 16:33:19 -6.779315 0.024629 BFGS: 63 16:33:20 -6.779424 0.137636 BFGS: 64 16:33:20 -6.779626 0.035233 BFGS: 65 16:33:20 -6.779799 0.026926 BFGS: 66 16:33:20 -6.780079 0.156273 BFGS: 67 16:33:20 -6.780462 0.019367 BFGS: 68 16:33:20 -6.780961 0.056227 BFGS: 69 16:33:20 -6.781137 0.181384 BFGS: 70 16:33:20 -6.781664 0.043735 BFGS: 71 16:33:20 -6.782274 0.058909 BFGS: 72 16:33:20 -6.782589 0.175635 BFGS: 73 16:33:20 -6.783268 0.038931 BFGS: 74 16:33:20 -6.783708 0.117783 BFGS: 75 16:33:20 -6.784176 0.080289 BFGS: 76 16:33:20 -6.784552 0.014560 BFGS: 77 16:33:20 -6.784640 0.129905 BFGS: 78 16:33:21 -6.784828 0.010895 BFGS: 79 16:33:21 -6.784930 0.010680 BFGS: 80 16:33:21 -6.784987 0.067286 BFGS: 81 16:33:21 -6.785053 0.011825 BFGS: 82 16:33:21 -6.785074 0.011075 BFGS: 83 16:33:21 -6.785101 0.009453 BFGS: 84 16:33:21 -6.785118 0.011918 BFGS: 85 16:33:21 -6.785182 0.037644 BFGS: 86 16:33:21 -6.785286 0.052952 BFGS: 87 16:33:21 -6.785517 0.065699 BFGS: 88 16:33:21 -6.785815 0.133808 BFGS: 89 16:33:21 -6.785981 0.069470 BFGS: 90 16:33:21 -6.786563 0.106663 BFGS: 91 16:33:21 -6.787894 0.025530 BFGS: 92 16:33:21 -6.781491 0.764990 BFGS: 93 16:33:21 -6.788785 0.179668 BFGS: 94 16:33:21 -6.789178 0.114487 BFGS: 95 16:33:21 -6.789367 0.055552 BFGS: 96 16:33:21 -6.789535 0.016774 BFGS: 97 16:33:21 -6.789875 0.005946 BFGS: 98 16:33:21 -6.789925 0.199462 BFGS: 99 16:33:21 -6.790391 0.032868 BFGS: 100 16:33:21 -6.790579 0.004292 BFGS: 101 16:33:21 -6.790449 0.153970 BFGS: 102 16:33:21 -6.790681 0.015698 BFGS: 103 16:33:21 -6.790720 0.021805 BFGS: 104 16:33:21 -6.790778 0.074236 BFGS: 105 16:33:21 -6.790829 0.026445 BFGS: 106 16:33:21 -6.790868 0.009049 BFGS: 107 16:33:21 -6.790919 0.012262 BFGS: 108 16:33:21 -6.790932 0.007832 BFGS: 109 16:33:21 -6.790938 0.007804 BFGS: 110 16:33:21 -6.790940 0.002705 BFGS: 111 16:33:21 -6.790940 0.006313 BFGS: 112 16:33:21 -6.790941 0.008477 BFGS: 113 16:33:21 -6.790942 0.011999 BFGS: 114 16:33:21 -6.790946 0.016873 BFGS: 115 16:33:21 -6.790954 0.024079 BFGS: 116 16:33:21 -6.790975 0.032914 BFGS: 117 16:33:21 -6.791033 0.030548 BFGS: 118 16:33:22 -6.791118 0.030087 BFGS: 119 16:33:22 -6.791369 0.005145 BFGS: 120 16:33:22 -6.791346 0.144677 BFGS: 121 16:33:22 -6.791700 0.046508 BFGS: 122 16:33:22 -6.791691 0.017592 BFGS: 123 16:33:22 -6.791735 0.019577 BFGS: 124 16:33:22 -6.791743 0.030406 BFGS: 125 16:33:22 -6.791754 0.028572 BFGS: 126 16:33:22 -6.791778 0.017596 BFGS: 127 16:33:22 -6.791797 0.013197 BFGS: 128 16:33:22 -6.791822 0.004704 BFGS: 129 16:33:22 -6.791837 0.010054 BFGS: 130 16:33:22 -6.791843 0.019882 BFGS: 131 16:33:22 -6.791848 0.007512 BFGS: 132 16:33:22 -6.791851 0.002266 BFGS: 133 16:33:22 -6.791851 0.001061 BFGS: 134 16:33:22 -6.791852 0.000162 BFGS: 135 16:33:22 -6.791852 0.000187 BFGS: 136 16:33:22 -6.791852 0.000305 BFGS: 137 16:33:22 -6.791852 0.000130 BFGS: 138 16:33:22 -6.791852 0.000057 BFGS: 139 16:33:22 -6.791852 0.000070 BFGS: 140 16:33:22 -6.791852 0.000122 BFGS: 141 16:33:22 -6.791852 0.000209 BFGS: 142 16:33:22 -6.791852 0.000358 BFGS: 143 16:33:22 -6.791852 0.000564 BFGS: 144 16:33:22 -6.791852 0.000804 BFGS: 145 16:33:22 -6.791852 0.000917 BFGS: 146 16:33:22 -6.791852 0.000664 BFGS: 147 16:33:22 -6.791852 0.000215 BFGS: 148 16:33:22 -6.791852 0.000020 BFGS: 149 16:33:22 -6.791852 0.000002 BFGS: 150 16:33:22 -6.791852 0.000000 BFGS: 151 16:33:22 -6.791852 0.000000 BFGS: 152 16:33:22 -6.791852 0.000000 Minimization converged after 152 steps. Maximum force component: 3.3303401633279856e-09 eV/Angstrom Maximum stress component: 8.341354059038296e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['F', 'F', 'F', 'F', 'F', 'F', 'F', 'F'] basis = [[5.55255125e-01 5.00000000e-01 8.28826870e-02] [4.44744875e-01 5.00000000e-01 4.17117313e-01] [5.52551246e-02 3.24884564e-11 8.28826870e-02] [9.44744875e-01 3.24884564e-11 4.17117313e-01] [4.44744875e-01 5.00000000e-01 9.17117313e-01] [5.55255125e-01 5.00000000e-01 5.82882687e-01] [9.44744875e-01 1.00000000e+00 9.17117313e-01] [5.52551246e-02 1.00000000e+00 5.82882687e-01]] cellpar = Cell([[6.124337807345197, -3.662960877632429e-18, 0.6573593324531911], [-1.7416217338475466e-18, 3.556198107580975, -4.403537481414671e-18], [-4.985732259476441, -3.2241983982080756e-18, 7.973141009904809]]) forces = [[-2.90185284e-10 -3.15977624e-12 3.33034016e-09] [ 2.90185284e-10 -3.15977624e-12 -3.33034016e-09] [-2.90185284e-10 -3.15977624e-12 3.33034016e-09] [ 2.90185284e-10 -3.15977624e-12 -3.33034016e-09] [ 2.90185284e-10 3.15977624e-12 -3.33034016e-09] [-2.90185284e-10 3.15977624e-12 3.33034016e-09] [ 2.90185284e-10 3.15977624e-12 -3.33034016e-09] [-2.90185284e-10 3.15977624e-12 3.33034016e-09]] stress = [-9.72081541e-12 1.08153815e-11 -8.34135406e-11 1.58018514e-29 1.01969256e-11 -7.47374623e-30] energy per atom = -0.8274418646565018 =============================================== 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.