element(s): ['F'] AFLOW prototype label: A_aP4_2_2i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9073', '0.47844193', '0.6244985', '92.253', '92.7931', '92.2862', '0.19841985', '0.27356656', '0.40537481', '0.69799033', '0.23396354', '0.90309638'] model name: Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['F', 'F'] representative atom coordinates = [[0.19841985 0.27356656 0.40537481] [0.69799033 0.23396354 0.90309638]] spacegroup = 2 cell = [[5.9073, 0, 0], [-0.11274430062963, 2.8240503559029, 0], [-0.17976794494861, -0.15231878534341, 3.6815677752284]] ========================================= Step Time Energy fmax BFGS: 0 16:38:05 3.864632 2.2066 BFGS: 1 16:38:05 3.503394 2.6920 BFGS: 2 16:38:05 2.735153 2.8316 BFGS: 3 16:38:05 2.029290 2.0655 BFGS: 4 16:38:05 1.522473 1.6013 BFGS: 5 16:38:05 1.180065 1.2905 BFGS: 6 16:38:05 0.950607 1.0828 BFGS: 7 16:38:05 0.794305 0.9409 BFGS: 8 16:38:05 0.683572 0.8398 BFGS: 9 16:38:05 0.600620 0.7635 BFGS: 10 16:38:05 0.534568 0.7024 BFGS: 11 16:38:05 0.479017 0.6508 BFGS: 12 16:38:05 0.430294 0.6053 BFGS: 13 16:38:05 0.386313 0.5640 BFGS: 14 16:38:05 0.345886 0.5259 BFGS: 15 16:38:05 0.308326 0.4903 BFGS: 16 16:38:05 0.273225 0.4569 BFGS: 17 16:38:05 0.240332 0.4253 BFGS: 18 16:38:05 0.209479 0.3955 BFGS: 19 16:38:05 0.180548 0.3672 BFGS: 20 16:38:05 0.153444 0.3405 BFGS: 21 16:38:05 0.128087 0.3153 BFGS: 22 16:38:05 0.104402 0.3002 BFGS: 23 16:38:05 0.082316 0.2848 BFGS: 24 16:38:05 0.061759 0.2695 BFGS: 25 16:38:05 0.042662 0.2543 BFGS: 26 16:38:05 0.024954 0.2395 BFGS: 27 16:38:05 0.008568 0.2252 BFGS: 28 16:38:05 -0.006566 0.2116 BFGS: 29 16:38:05 -0.020513 0.1985 BFGS: 30 16:38:05 -0.033340 0.1861 BFGS: 31 16:38:05 -0.045109 0.1741 BFGS: 32 16:38:05 -0.055882 0.1627 BFGS: 33 16:38:05 -0.065719 0.1519 BFGS: 34 16:38:05 -0.074677 0.1416 BFGS: 35 16:38:05 -0.082810 0.1319 BFGS: 36 16:38:05 -0.090171 0.1226 BFGS: 37 16:38:05 -0.096810 0.1138 BFGS: 38 16:38:05 -0.102776 0.1055 BFGS: 39 16:38:05 -0.108113 0.0977 BFGS: 40 16:38:05 -0.112866 0.0902 BFGS: 41 16:38:05 -0.117074 0.0831 BFGS: 42 16:38:05 -0.120778 0.0765 BFGS: 43 16:38:05 -0.124014 0.0701 BFGS: 44 16:38:05 -0.126817 0.0641 BFGS: 45 16:38:05 -0.129221 0.0584 BFGS: 46 16:38:05 -0.131258 0.0530 BFGS: 47 16:38:05 -0.132959 0.0479 BFGS: 48 16:38:05 -0.134355 0.0430 BFGS: 49 16:38:05 -0.135477 0.0383 BFGS: 50 16:38:05 -0.136361 0.0338 BFGS: 51 16:38:05 -0.137056 0.0293 BFGS: 52 16:38:05 -0.137652 0.0247 BFGS: 53 16:38:05 -0.138231 0.0211 BFGS: 54 16:38:05 -0.139503 0.0162 BFGS: 55 16:38:05 -0.142046 0.0104 BFGS: 56 16:38:05 -0.144643 0.0120 BFGS: 57 16:38:05 -0.146469 0.0123 BFGS: 58 16:38:05 -0.147927 0.0126 BFGS: 59 16:38:05 -0.149181 0.0126 BFGS: 60 16:38:05 -0.150330 0.0124 BFGS: 61 16:38:05 -0.151422 0.0121 BFGS: 62 16:38:05 -0.152464 0.0116 BFGS: 63 16:38:05 -0.153430 0.0108 BFGS: 64 16:38:05 -0.154271 0.0098 BFGS: 65 16:38:05 -0.154921 0.0086 BFGS: 66 16:38:05 -0.155304 0.0072 BFGS: 67 16:38:05 -0.155373 0.0061 BFGS: 68 16:38:05 -0.155376 0.0062 BFGS: 69 16:38:05 -0.155381 0.0063 BFGS: 70 16:38:05 -0.155397 0.0064 BFGS: 71 16:38:05 -0.155433 0.0067 BFGS: 72 16:38:05 -0.155523 0.0073 BFGS: 73 16:38:05 -0.155712 0.0084 BFGS: 74 16:38:05 -0.156043 0.0103 BFGS: 75 16:38:05 -0.156421 0.0123 BFGS: 76 16:38:05 -0.156614 0.0136 BFGS: 77 16:38:05 -0.156641 0.0137 BFGS: 78 16:38:05 -0.156654 0.0135 BFGS: 79 16:38:05 -0.156688 0.0128 BFGS: 80 16:38:05 -0.156732 0.0122 BFGS: 81 16:38:05 -0.156868 0.0112 BFGS: 82 16:38:05 -0.157251 0.0120 BFGS: 83 16:38:05 -0.157742 0.0131 BFGS: 84 16:38:05 -0.158274 0.0142 BFGS: 85 16:38:05 -0.158830 0.0152 BFGS: 86 16:38:05 -0.159399 0.0163 BFGS: 87 16:38:05 -0.159977 0.0173 BFGS: 88 16:38:05 -0.160562 0.0183 BFGS: 89 16:38:05 -0.161152 0.0192 BFGS: 90 16:38:05 -0.161745 0.0200 BFGS: 91 16:38:05 -0.162338 0.0221 BFGS: 92 16:38:05 -0.162931 0.0246 BFGS: 93 16:38:05 -0.163522 0.0272 BFGS: 94 16:38:05 -0.164115 0.0299 BFGS: 95 16:38:05 -0.164718 0.0325 BFGS: 96 16:38:05 -0.165311 0.0346 BFGS: 97 16:38:05 -0.165870 0.0355 BFGS: 98 16:38:05 -0.166456 0.0350 BFGS: 99 16:38:05 -0.167110 0.0328 BFGS: 100 16:38:06 -0.167847 0.0290 BFGS: 101 16:38:06 -0.168671 0.0229 BFGS: 102 16:38:06 -0.169296 0.0167 BFGS: 103 16:38:06 -0.169610 0.0134 BFGS: 104 16:38:06 -0.169699 0.0151 BFGS: 105 16:38:06 -0.169718 0.0156 BFGS: 106 16:38:06 -0.169754 0.0162 BFGS: 107 16:38:06 -0.169824 0.0169 BFGS: 108 16:38:06 -0.169998 0.0178 BFGS: 109 16:38:06 -0.170397 0.0190 BFGS: 110 16:38:06 -0.171121 0.0198 BFGS: 111 16:38:06 -0.172296 0.0202 BFGS: 112 16:38:06 -0.173162 0.0196 BFGS: 113 16:38:06 -0.173740 0.0184 BFGS: 114 16:38:06 -0.174098 0.0173 BFGS: 115 16:38:06 -0.174267 0.0162 BFGS: 116 16:38:06 -0.174299 0.0164 BFGS: 117 16:38:06 -0.174336 0.0165 BFGS: 118 16:38:06 -0.174453 0.0169 BFGS: 119 16:38:06 -0.174727 0.0171 BFGS: 120 16:38:06 -0.175135 0.0177 BFGS: 121 16:38:06 -0.175717 0.0179 BFGS: 122 16:38:06 -0.176461 0.0183 BFGS: 123 16:38:06 -0.177368 0.0184 BFGS: 124 16:38:06 -0.178436 0.0184 BFGS: 125 16:38:06 -0.179660 0.0180 BFGS: 126 16:38:06 -0.181065 0.0173 BFGS: 127 16:38:06 -0.182482 0.0169 BFGS: 128 16:38:06 -0.183742 0.0161 BFGS: 129 16:38:06 -0.184919 0.0149 BFGS: 130 16:38:06 -0.185877 0.0134 BFGS: 131 16:38:06 -0.186703 0.0115 BFGS: 132 16:38:06 -0.187162 0.0111 BFGS: 133 16:38:06 -0.187352 0.0123 BFGS: 134 16:38:06 -0.187421 0.0104 BFGS: 135 16:38:06 -0.187457 0.0100 BFGS: 136 16:38:06 -0.187477 0.0096 BFGS: 137 16:38:06 -0.187491 0.0095 BFGS: 138 16:38:06 -0.187549 0.0093 BFGS: 139 16:38:06 -0.187672 0.0092 BFGS: 140 16:38:06 -0.187976 0.0091 BFGS: 141 16:38:06 -0.188527 0.0085 BFGS: 142 16:38:06 -0.189122 0.0074 BFGS: 143 16:38:06 -0.189524 0.0053 BFGS: 144 16:38:06 -0.189630 0.0048 BFGS: 145 16:38:06 -0.189636 0.0048 BFGS: 146 16:38:06 -0.189637 0.0047 BFGS: 147 16:38:06 -0.189644 0.0046 BFGS: 148 16:38:06 -0.189657 0.0045 BFGS: 149 16:38:06 -0.189691 0.0041 BFGS: 150 16:38:06 -0.189759 0.0038 BFGS: 151 16:38:06 -0.189861 0.0038 BFGS: 152 16:38:06 -0.189941 0.0031 BFGS: 153 16:38:06 -0.189966 0.0025 BFGS: 154 16:38:06 -0.189969 0.0023 BFGS: 155 16:38:06 -0.189969 0.0022 BFGS: 156 16:38:06 -0.189971 0.0022 BFGS: 157 16:38:06 -0.189974 0.0021 BFGS: 158 16:38:06 -0.189981 0.0020 BFGS: 159 16:38:06 -0.190000 0.0019 BFGS: 160 16:38:06 -0.190039 0.0022 BFGS: 161 16:38:06 -0.190100 0.0025 BFGS: 162 16:38:06 -0.190157 0.0019 BFGS: 163 16:38:06 -0.190180 0.0013 BFGS: 164 16:38:06 -0.190183 0.0013 BFGS: 165 16:38:06 -0.190183 0.0013 BFGS: 166 16:38:06 -0.190183 0.0013 BFGS: 167 16:38:06 -0.190184 0.0013 BFGS: 168 16:38:06 -0.190185 0.0013 BFGS: 169 16:38:06 -0.190188 0.0014 BFGS: 170 16:38:06 -0.190196 0.0016 BFGS: 171 16:38:06 -0.190211 0.0016 BFGS: 172 16:38:06 -0.190232 0.0013 BFGS: 173 16:38:06 -0.190246 0.0006 BFGS: 174 16:38:06 -0.190249 0.0005 BFGS: 175 16:38:06 -0.190249 0.0004 BFGS: 176 16:38:06 -0.190249 0.0004 BFGS: 177 16:38:06 -0.190249 0.0004 BFGS: 178 16:38:06 -0.190249 0.0004 BFGS: 179 16:38:06 -0.190250 0.0004 BFGS: 180 16:38:06 -0.190250 0.0004 BFGS: 181 16:38:06 -0.190251 0.0004 BFGS: 182 16:38:06 -0.190254 0.0003 BFGS: 183 16:38:06 -0.190256 0.0002 BFGS: 184 16:38:06 -0.190257 0.0001 BFGS: 185 16:38:06 -0.190257 0.0001 BFGS: 186 16:38:06 -0.190257 0.0001 BFGS: 187 16:38:06 -0.190257 0.0001 BFGS: 188 16:38:06 -0.190257 0.0001 BFGS: 189 16:38:06 -0.190257 0.0001 BFGS: 190 16:38:06 -0.190257 0.0001 BFGS: 191 16:38:06 -0.190257 0.0001 BFGS: 192 16:38:06 -0.190257 0.0001 BFGS: 193 16:38:06 -0.190257 0.0001 BFGS: 194 16:38:06 -0.190257 0.0001 BFGS: 195 16:38:06 -0.190258 0.0001 BFGS: 196 16:38:06 -0.190258 0.0000 BFGS: 197 16:38:06 -0.190258 0.0000 BFGS: 198 16:38:06 -0.190258 0.0000 BFGS: 199 16:38:06 -0.190258 0.0000 BFGS: 200 16:38:06 -0.190258 0.0000 BFGS: 201 16:38:06 -0.190258 0.0000 Minimization converged after 201 steps. Maximum force component: 1.3853921373620812e-09 eV/Angstrom Maximum stress component: 3.896579783672798e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['F', 'F', 'F', 'F'] basis = [[2.50000001e-01 2.49999995e-01 4.99999999e-01] [7.49999999e-01 7.50000005e-01 5.00000001e-01] [7.50000000e-01 2.50000002e-01 1.42821599e-09] [2.50000000e-01 7.49999998e-01 9.99999999e-01]] cellpar = Cell([[6.183981962745331, 0.10469570313202321, -1.0544542565628439], [-0.05177495025334431, 3.621557615107454, 0.05593985608086757], [-1.065874008963295, -0.11072609428047075, 6.181918831788264]]) forces = [[-1.38539214e-09 1.36712382e-09 5.91116276e-10] [ 1.38539214e-09 -1.36712382e-09 -5.91116276e-10] [-2.47528131e-10 1.40254521e-10 -7.85117281e-11] [ 2.47528131e-10 -1.40254521e-10 7.85117281e-11]] stress = [-1.23686990e-11 -8.53995236e-12 2.28785418e-11 3.89657978e-11 3.64287021e-11 6.88153128e-12] energy per atom = -0.026024809907187252 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_aP4_2_2i, while relaxed is A_cF4_225_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.