element(s): ['F'] AFLOW prototype label: A_mC8_12_2i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8094', '0.58699694', '1.3990085', '120.0917', '0.04532285', '0.099407641', '0.092585838', '0.59973549'] model name: Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['F', 'F'] representative atom coordinates = [[0.04532285 0. 0.09940764] [0.09258584 0. 0.59973549]] spacegroup = 12 cell = [[5.8094, 0, 0], [0, 3.4101, 0], [-4.0749597328677, 0, 7.032022037473]] ========================================= Step Time Energy fmax BFGS: 0 16:23:16 -6.369104 2.4532 BFGS: 1 16:23:17 -6.071828 4.9691 BFGS: 2 16:23:17 -6.503457 0.3418 BFGS: 3 16:23:17 -6.508829 0.3792 BFGS: 4 16:23:17 -6.518851 0.6048 BFGS: 5 16:23:17 -6.538232 0.8484 BFGS: 6 16:23:17 -6.557487 1.0074 BFGS: 7 16:23:17 -6.577445 1.1048 BFGS: 8 16:23:17 -6.598409 1.0823 BFGS: 9 16:23:17 -6.619609 1.0721 BFGS: 10 16:23:17 -6.640243 1.0000 BFGS: 11 16:23:17 -6.659611 0.9206 BFGS: 12 16:23:17 -6.677341 0.8289 BFGS: 13 16:23:17 -6.693275 0.7386 BFGS: 14 16:23:17 -6.707418 0.6507 BFGS: 15 16:23:17 -6.719857 0.5685 BFGS: 16 16:23:17 -6.730718 0.4926 BFGS: 17 16:23:17 -6.740135 0.4234 BFGS: 18 16:23:17 -6.748245 0.3607 BFGS: 19 16:23:17 -6.755173 0.3044 BFGS: 20 16:23:17 -6.761036 0.2539 BFGS: 21 16:23:17 -6.765937 0.2090 BFGS: 22 16:23:17 -6.769973 0.1691 BFGS: 23 16:23:17 -6.773228 0.1339 BFGS: 24 16:23:17 -6.775779 0.1029 BFGS: 25 16:23:17 -6.777697 0.0758 BFGS: 26 16:23:17 -6.779046 0.0521 BFGS: 27 16:23:17 -6.779885 0.0316 BFGS: 28 16:23:17 -6.780276 0.0235 BFGS: 29 16:23:17 -6.780342 0.0247 BFGS: 30 16:23:17 -6.780397 0.0251 BFGS: 31 16:23:17 -6.780588 0.0284 BFGS: 32 16:23:17 -6.780990 0.0295 BFGS: 33 16:23:17 -6.781860 0.0184 BFGS: 34 16:23:17 -6.783003 0.1692 BFGS: 35 16:23:17 -6.783741 0.1672 BFGS: 36 16:23:17 -6.784766 0.1201 BFGS: 37 16:23:17 -6.785390 0.1665 BFGS: 38 16:23:17 -6.785313 0.1414 BFGS: 39 16:23:17 -6.785852 0.0382 BFGS: 40 16:23:17 -6.786028 0.1030 BFGS: 41 16:23:17 -6.786179 0.0650 BFGS: 42 16:23:17 -6.786302 0.0527 BFGS: 43 16:23:17 -6.786423 0.0107 BFGS: 44 16:23:17 -6.786359 0.1293 BFGS: 45 16:23:17 -6.786484 0.0129 BFGS: 46 16:23:17 -6.786507 0.0120 BFGS: 47 16:23:17 -6.786511 0.0736 BFGS: 48 16:23:17 -6.786554 0.0131 BFGS: 49 16:23:17 -6.786573 0.0128 BFGS: 50 16:23:17 -6.786498 0.1378 BFGS: 51 16:23:17 -6.786636 0.0256 BFGS: 52 16:23:17 -6.786678 0.0238 BFGS: 53 16:23:17 -6.784765 0.5200 BFGS: 54 16:23:17 -6.786751 0.0377 BFGS: 55 16:23:17 -6.786817 0.0416 BFGS: 56 16:23:17 -6.786711 0.3381 BFGS: 57 16:23:17 -6.787174 0.0488 BFGS: 58 16:23:17 -6.787456 0.0256 BFGS: 59 16:23:17 -6.787232 0.3586 BFGS: 60 16:23:17 -6.787909 0.0258 BFGS: 61 16:23:17 -6.788172 0.0438 BFGS: 62 16:23:17 -6.788732 0.2058 BFGS: 63 16:23:17 -6.789214 0.1233 BFGS: 64 16:23:17 -6.790292 0.0758 BFGS: 65 16:23:17 -6.790968 0.1253 BFGS: 66 16:23:17 -6.791451 0.0723 BFGS: 67 16:23:17 -6.791565 0.0147 BFGS: 68 16:23:17 -6.791559 0.0484 BFGS: 69 16:23:17 -6.791585 0.0033 BFGS: 70 16:23:17 -6.791585 0.0037 BFGS: 71 16:23:17 -6.791586 0.0045 BFGS: 72 16:23:17 -6.791588 0.0053 BFGS: 73 16:23:17 -6.791592 0.0068 BFGS: 74 16:23:17 -6.791602 0.0092 BFGS: 75 16:23:18 -6.791627 0.0147 BFGS: 76 16:23:18 -6.791675 0.0232 BFGS: 77 16:23:18 -6.791757 0.0258 BFGS: 78 16:23:18 -6.791822 0.0203 BFGS: 79 16:23:18 -6.791830 0.0157 BFGS: 80 16:23:18 -6.791833 0.0033 BFGS: 81 16:23:18 -6.791834 0.0027 BFGS: 82 16:23:18 -6.791835 0.0028 BFGS: 83 16:23:18 -6.791835 0.0036 BFGS: 84 16:23:18 -6.791835 0.0075 BFGS: 85 16:23:18 -6.791836 0.0110 BFGS: 86 16:23:18 -6.791838 0.0158 BFGS: 87 16:23:18 -6.791842 0.0180 BFGS: 88 16:23:18 -6.791846 0.0141 BFGS: 89 16:23:18 -6.791848 0.0043 BFGS: 90 16:23:18 -6.791849 0.0009 BFGS: 91 16:23:18 -6.791849 0.0005 BFGS: 92 16:23:18 -6.791849 0.0004 BFGS: 93 16:23:18 -6.791849 0.0004 BFGS: 94 16:23:18 -6.791849 0.0005 BFGS: 95 16:23:18 -6.791849 0.0006 BFGS: 96 16:23:18 -6.791849 0.0007 BFGS: 97 16:23:18 -6.791849 0.0010 BFGS: 98 16:23:18 -6.791850 0.0013 BFGS: 99 16:23:18 -6.791850 0.0011 BFGS: 100 16:23:18 -6.791851 0.0004 BFGS: 101 16:23:18 -6.791851 0.0004 BFGS: 102 16:23:18 -6.791851 0.0001 BFGS: 103 16:23:18 -6.791851 0.0001 BFGS: 104 16:23:18 -6.791851 0.0001 BFGS: 105 16:23:18 -6.791851 0.0001 BFGS: 106 16:23:18 -6.791851 0.0002 BFGS: 107 16:23:18 -6.791851 0.0003 BFGS: 108 16:23:18 -6.791851 0.0005 BFGS: 109 16:23:18 -6.791851 0.0008 BFGS: 110 16:23:18 -6.791851 0.0011 BFGS: 111 16:23:18 -6.791852 0.0010 BFGS: 112 16:23:18 -6.791852 0.0004 BFGS: 113 16:23:18 -6.791852 0.0001 BFGS: 114 16:23:18 -6.791852 0.0001 BFGS: 115 16:23:18 -6.791852 0.0000 BFGS: 116 16:23:18 -6.791852 0.0000 BFGS: 117 16:23:18 -6.791852 0.0000 BFGS: 118 16:23:18 -6.791852 0.0000 BFGS: 119 16:23:18 -6.791852 0.0000 Minimization converged after 119 steps. Maximum force component: 4.5293899655550485e-09 eV/Angstrom Maximum stress component: 6.049837147068037e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['F', 'F', 'F', 'F', 'F', 'F', 'F', 'F'] basis = [[0.05525512 0. 0.08288269] [0.94474488 0. 0.91711731] [0.55525512 0.5 0.08288269] [0.44474488 0.5 0.91711731] [0.05525512 0. 0.58288269] [0.94474488 0. 0.41711731] [0.55525512 0.5 0.58288269] [0.44474488 0.5 0.41711731]] cellpar = Cell([[6.158948618590496, 3.3097332304386844e-18, 0.0835872199576824], [2.1305776771148446e-18, 3.556198106422733, 4.056574340384087e-17], [-4.220767367355102, 7.726953182594864e-17, 8.403191446919212]]) forces = [[ 2.74042530e-12 -4.25800974e-26 -4.52938997e-09] [-2.74042530e-12 4.25800974e-26 4.52938997e-09] [ 2.74042530e-12 -4.25800974e-26 -4.52938997e-09] [-2.74042530e-12 4.25800974e-26 4.52938997e-09] [-5.09176808e-12 6.79913355e-27 7.23449941e-10] [ 5.09176808e-12 -6.79913355e-27 -7.23449941e-10] [-5.09176808e-12 6.79913389e-27 7.23449941e-10] [ 5.09176808e-12 -6.79913355e-27 -7.23449941e-10]] stress = [ 2.28419186e-12 2.94616851e-12 6.04983715e-11 1.29855479e-29 -1.03825754e-12 -1.09477616e-30] energy per atom = -0.8274418646564877 =============================================== 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_12_2i, 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.