element(s): ['C'] AFLOW prototype label: A_hP12_194_bc2f Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4678', '13.950077', '0.86916696', '0.13083843'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.86916696] [0.33333333 0.66666667 0.13083843]] spacegroup = 194 cell = [[2.4678, 0, 0], [-1.2339, 2.1371774914592, 0], [0, 0, 34.426]] ========================================= Step Time Energy fmax BFGS: 0 16:47:54 -99.134977 14.384938 BFGS: 1 16:47:54 -100.571213 14.386013 BFGS: 2 16:47:54 -102.036758 15.060021 BFGS: 3 16:47:54 -103.305074 5.304681 BFGS: 4 16:47:54 -103.260315 5.068930 BFGS: 5 16:47:54 -103.355371 1.481109 BFGS: 6 16:47:54 -103.359044 0.990185 BFGS: 7 16:47:54 -103.361360 0.124995 BFGS: 8 16:47:54 -103.361904 0.125106 BFGS: 9 16:47:54 -103.373683 0.760872 BFGS: 10 16:47:54 -103.384983 1.200935 BFGS: 11 16:47:54 -103.396383 1.526563 BFGS: 12 16:47:54 -103.407954 1.790912 BFGS: 13 16:47:54 -103.419677 2.018041 BFGS: 14 16:47:54 -103.431520 2.220072 BFGS: 15 16:47:54 -103.443451 2.403408 BFGS: 16 16:47:54 -103.455440 2.571598 BFGS: 17 16:47:54 -103.467460 2.726769 BFGS: 18 16:47:55 -103.479482 2.870302 BFGS: 19 16:47:55 -103.491472 3.003145 BFGS: 20 16:47:55 -103.503394 3.125965 BFGS: 21 16:47:55 -103.515211 3.239217 BFGS: 22 16:47:55 -103.526879 3.343189 BFGS: 23 16:47:55 -103.538353 3.438014 BFGS: 24 16:47:55 -103.549586 3.523674 BFGS: 25 16:47:55 -103.560529 3.599991 BFGS: 26 16:47:55 -103.571130 3.666599 BFGS: 27 16:47:55 -103.581337 3.722905 BFGS: 28 16:47:55 -103.591101 3.768017 BFGS: 29 16:47:55 -103.600375 3.800640 BFGS: 30 16:47:55 -103.609117 3.818894 BFGS: 31 16:47:55 -103.617300 3.820034 BFGS: 32 16:47:55 -103.624911 3.799944 BFGS: 33 16:47:55 -103.631972 3.752242 BFGS: 34 16:47:55 -103.638552 3.666523 BFGS: 35 16:47:55 -103.644808 3.524617 BFGS: 36 16:47:55 -103.651042 3.291462 BFGS: 37 16:47:55 -103.657830 2.887176 BFGS: 38 16:47:56 -103.666320 2.049474 BFGS: 39 16:47:56 -103.674059 0.865798 BFGS: 40 16:47:56 -103.679107 0.027328 BFGS: 41 16:47:56 -103.680862 0.115204 BFGS: 42 16:47:56 -103.681026 0.017254 BFGS: 43 16:47:56 -103.681028 0.000851 BFGS: 44 16:47:56 -103.681028 0.000187 BFGS: 45 16:47:56 -103.681028 0.000214 BFGS: 46 16:47:56 -103.681028 0.000050 BFGS: 47 16:47:56 -103.681028 0.000007 BFGS: 48 16:47:56 -103.681028 0.000007 BFGS: 49 16:47:56 -103.681028 0.000007 BFGS: 50 16:47:56 -103.681028 0.000596 BFGS: 51 16:47:56 -103.681028 0.001232 BFGS: 52 16:47:56 -103.681028 0.003105 BFGS: 53 16:47:56 -103.681029 0.004767 BFGS: 54 16:47:56 -103.681030 0.005155 BFGS: 55 16:47:56 -103.681031 0.006660 BFGS: 56 16:47:56 -103.681033 0.007323 BFGS: 57 16:47:56 -103.681034 0.007977 BFGS: 58 16:47:56 -103.681035 0.008520 BFGS: 59 16:47:57 -103.681036 0.008553 BFGS: 60 16:47:57 -103.681036 0.007712 BFGS: 61 16:47:57 -103.681041 0.001838 BFGS: 62 16:47:57 -103.681041 0.002133 BFGS: 63 16:47:57 -103.681045 0.003504 BFGS: 64 16:47:57 -103.681048 0.005058 BFGS: 65 16:47:57 -103.681053 0.006723 BFGS: 66 16:47:57 -103.681058 0.008503 BFGS: 67 16:47:57 -103.681063 0.010473 BFGS: 68 16:47:57 -103.681070 0.012654 BFGS: 69 16:47:57 -103.681076 0.015067 BFGS: 70 16:47:57 -103.681083 0.017720 BFGS: 71 16:47:57 -103.681091 0.020615 BFGS: 72 16:47:57 -103.681099 0.023749 BFGS: 73 16:47:57 -103.681108 0.027114 BFGS: 74 16:47:57 -103.681117 0.030700 BFGS: 75 16:47:57 -103.681126 0.034469 BFGS: 76 16:47:57 -103.681135 0.038208 BFGS: 77 16:47:57 -103.681145 0.042317 BFGS: 78 16:47:57 -103.681154 0.046621 BFGS: 79 16:47:57 -103.681163 0.050949 BFGS: 80 16:47:58 -103.681172 0.055201 BFGS: 81 16:47:58 -103.681182 0.059358 BFGS: 82 16:47:58 -103.681191 0.063502 BFGS: 83 16:47:58 -103.681200 0.067659 BFGS: 84 16:47:58 -103.681210 0.071847 BFGS: 85 16:47:58 -103.681220 0.076076 BFGS: 86 16:47:58 -103.681230 0.080343 BFGS: 87 16:47:58 -103.681241 0.084631 BFGS: 88 16:47:58 -103.681252 0.088903 BFGS: 89 16:47:58 -103.681265 0.093110 BFGS: 90 16:47:58 -103.681279 0.097199 BFGS: 91 16:47:58 -103.681295 0.101129 BFGS: 92 16:47:58 -103.681313 0.104880 BFGS: 93 16:47:58 -103.681335 0.108460 BFGS: 94 16:47:58 -103.681362 0.111893 BFGS: 95 16:47:58 -103.681393 0.115219 BFGS: 96 16:47:58 -103.681431 0.118477 BFGS: 97 16:47:58 -103.681478 0.121702 BFGS: 98 16:47:58 -103.681534 0.124925 BFGS: 99 16:47:59 -103.681600 0.128173 BFGS: 100 16:47:59 -103.681680 0.131465 BFGS: 101 16:47:59 -103.681775 0.134819 BFGS: 102 16:47:59 -103.681886 0.138250 BFGS: 103 16:47:59 -103.682016 0.141772 BFGS: 104 16:47:59 -103.682167 0.145400 BFGS: 105 16:47:59 -103.682339 0.149147 BFGS: 106 16:47:59 -103.682536 0.153029 BFGS: 107 16:47:59 -103.682758 0.157062 BFGS: 108 16:47:59 -103.683006 0.161267 BFGS: 109 16:47:59 -103.683281 0.165669 BFGS: 110 16:47:59 -103.683582 0.170298 BFGS: 111 16:47:59 -103.683908 0.175193 BFGS: 112 16:47:59 -103.684257 0.180409 BFGS: 113 16:47:59 -103.684623 0.186018 BFGS: 114 16:47:59 -103.685000 0.192121 BFGS: 115 16:47:59 -103.685379 0.198862 BFGS: 116 16:47:59 -103.685749 0.206402 BFGS: 117 16:47:59 -103.686087 0.214503 BFGS: 118 16:48:00 -103.686401 0.218713 BFGS: 119 16:48:00 -103.686717 0.218231 BFGS: 120 16:48:00 -103.687041 0.219217 BFGS: 121 16:48:00 -103.687367 0.230912 BFGS: 122 16:48:00 -103.687688 0.243184 BFGS: 123 16:48:00 -103.687995 0.256079 BFGS: 124 16:48:00 -103.688275 0.269649 BFGS: 125 16:48:00 -103.688513 0.283950 BFGS: 126 16:48:00 -103.688688 0.299038 BFGS: 127 16:48:00 -103.688757 0.307290 BFGS: 128 16:48:00 -103.688797 0.366905 BFGS: 129 16:48:00 -103.688817 0.383819 BFGS: 130 16:48:00 -103.689072 0.530192 BFGS: 131 16:48:00 -103.689537 0.691954 BFGS: 132 16:48:00 -103.690816 0.962742 BFGS: 133 16:48:00 -103.693089 1.251625 BFGS: 134 16:48:01 -103.696847 1.550452 BFGS: 135 16:48:01 -103.702470 1.845459 BFGS: 136 16:48:01 -103.710507 2.137559 BFGS: 137 16:48:01 -103.721507 2.417550 BFGS: 138 16:48:01 -103.736644 2.685773 BFGS: 139 16:48:01 -103.753691 2.867943 BFGS: 140 16:48:01 -103.772627 2.942050 BFGS: 141 16:48:01 -103.790603 2.825190 BFGS: 142 16:48:01 -103.809725 2.662425 BFGS: 143 16:48:01 -103.819567 2.314926 BFGS: 144 16:48:01 -103.838129 1.280911 BFGS: 145 16:48:01 -103.844738 0.486578 BFGS: 146 16:48:01 -103.845247 0.471286 BFGS: 147 16:48:01 -103.845354 0.458869 BFGS: 148 16:48:01 -103.845373 0.457154 BFGS: 149 16:48:02 -103.845399 0.453703 BFGS: 150 16:48:02 -103.845422 0.452026 BFGS: 151 16:48:02 -103.845530 0.446835 BFGS: 152 16:48:02 -103.845764 0.439632 BFGS: 153 16:48:02 -103.846421 0.426288 BFGS: 154 16:48:02 -103.848066 0.403581 BFGS: 155 16:48:02 -103.852257 0.362681 BFGS: 156 16:48:02 -103.862224 0.290662 BFGS: 157 16:48:02 -103.883508 0.424263 BFGS: 158 16:48:02 -103.912781 0.549874 BFGS: 159 16:48:02 -103.933791 0.480757 BFGS: 160 16:48:02 -103.952004 0.364881 BFGS: 161 16:48:02 -103.967942 0.245682 BFGS: 162 16:48:02 -103.980849 0.132675 BFGS: 163 16:48:02 -103.989933 0.045039 BFGS: 164 16:48:03 -103.993988 0.034635 BFGS: 165 16:48:03 -103.994069 0.015098 BFGS: 166 16:48:03 -103.994070 0.000950 BFGS: 167 16:48:03 -103.994070 0.000167 BFGS: 168 16:48:03 -103.994071 0.000109 BFGS: 169 16:48:03 -103.994071 0.000022 BFGS: 170 16:48:03 -103.994071 0.000001 BFGS: 171 16:48:03 -103.994071 0.000000 BFGS: 172 16:48:03 -103.994071 0.000000 Minimization converged after 172 steps. Maximum force component: 1.637410028892793e-10 eV/Angstrom Maximum stress component: 1.1055847002108823e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0. 0. 0.25 ] [0. 0. 0.75 ] [0.33333333 0.66666667 0.25 ] [0.66666667 0.33333333 0.75 ] [0.33333333 0.66666667 0.91634035] [0.66666667 0.33333333 0.41634035] [0.66666667 0.33333333 0.08365965] [0.33333333 0.66666667 0.58365965] [0.33333333 0.66666667 0.08364498] [0.66666667 0.33333333 0.58364498] [0.66666667 0.33333333 0.91635502] [0.33333333 0.66666667 0.41635502]] cellpar = Cell([[2.5007863657815297, 5.734319969505079e-18, -2.035024274140242e-16], [-1.2503931828907648, 2.1657445222045677, 1.0086101209379797e-14], [-4.154234542129387e-17, 1.285373151731178e-13, 18.994133618653848]]) forces = [[ 1.15078401e-30 2.84745197e-31 1.21906508e-45] [ 1.97277260e-30 -1.13898079e-30 -1.36570451e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.70682980e-49 5.28114910e-46 7.80402575e-32] [-3.55489961e-28 1.10806540e-24 1.63741003e-10] [-3.57133939e-28 1.10807281e-24 1.63741003e-10] [ 3.48914053e-28 -1.10806313e-24 -1.63741003e-10] [ 3.50558030e-28 -1.10807053e-24 -1.63741003e-10] [-3.13424401e-28 9.55538077e-25 1.41200318e-10] [-3.05862106e-28 9.55531812e-25 1.41200318e-10] [ 3.14739583e-28 -9.55540355e-25 -1.41200318e-10] [ 3.08492470e-28 -9.55527256e-25 -1.41200318e-10]] stress = [ 1.10558470e-10 1.10558470e-10 -4.55722208e-12 -7.27163168e-25 -1.29041614e-28 -2.56928027e-25] energy per atom = -8.557936504941397 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0