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 15:59:21 3.864632 2.206621 BFGS: 1 15:59:21 3.503394 2.692035 BFGS: 2 15:59:22 2.735153 2.831560 BFGS: 3 15:59:22 2.029290 2.065529 BFGS: 4 15:59:22 1.522473 1.601344 BFGS: 5 15:59:22 1.180065 1.290540 BFGS: 6 15:59:22 0.950607 1.082785 BFGS: 7 15:59:22 0.794305 0.940887 BFGS: 8 15:59:22 0.683572 0.839769 BFGS: 9 15:59:22 0.600620 0.763506 BFGS: 10 15:59:22 0.534568 0.702407 BFGS: 11 15:59:22 0.479017 0.650762 BFGS: 12 15:59:22 0.430294 0.605266 BFGS: 13 15:59:22 0.386313 0.564022 BFGS: 14 15:59:22 0.345886 0.525930 BFGS: 15 15:59:22 0.308326 0.490346 BFGS: 16 15:59:22 0.273225 0.456886 BFGS: 17 15:59:22 0.240332 0.425308 BFGS: 18 15:59:22 0.209479 0.395459 BFGS: 19 15:59:22 0.180548 0.367232 BFGS: 20 15:59:22 0.153444 0.340546 BFGS: 21 15:59:22 0.128087 0.315336 BFGS: 22 15:59:22 0.104402 0.300176 BFGS: 23 15:59:22 0.082316 0.284831 BFGS: 24 15:59:22 0.061759 0.269498 BFGS: 25 15:59:22 0.042662 0.254342 BFGS: 26 15:59:22 0.024954 0.239485 BFGS: 27 15:59:22 0.008568 0.225161 BFGS: 28 15:59:23 -0.006566 0.211589 BFGS: 29 15:59:23 -0.020513 0.198546 BFGS: 30 15:59:23 -0.033340 0.186054 BFGS: 31 15:59:23 -0.045109 0.174121 BFGS: 32 15:59:23 -0.055882 0.162746 BFGS: 33 15:59:23 -0.065719 0.151923 BFGS: 34 15:59:23 -0.074677 0.141638 BFGS: 35 15:59:23 -0.082810 0.131875 BFGS: 36 15:59:23 -0.090171 0.122616 BFGS: 37 15:59:23 -0.096810 0.113841 BFGS: 38 15:59:23 -0.102776 0.105527 BFGS: 39 15:59:23 -0.108113 0.097654 BFGS: 40 15:59:23 -0.112866 0.090198 BFGS: 41 15:59:23 -0.117074 0.083139 BFGS: 42 15:59:23 -0.120778 0.076453 BFGS: 43 15:59:23 -0.124014 0.070121 BFGS: 44 15:59:23 -0.126817 0.064121 BFGS: 45 15:59:23 -0.129221 0.058431 BFGS: 46 15:59:23 -0.131258 0.053029 BFGS: 47 15:59:23 -0.132959 0.047893 BFGS: 48 15:59:23 -0.134355 0.042997 BFGS: 49 15:59:23 -0.135477 0.038307 BFGS: 50 15:59:23 -0.136361 0.033775 BFGS: 51 15:59:23 -0.137056 0.029316 BFGS: 52 15:59:23 -0.137652 0.024721 BFGS: 53 15:59:23 -0.138231 0.021143 BFGS: 54 15:59:23 -0.139503 0.016197 BFGS: 55 15:59:23 -0.142046 0.010372 BFGS: 56 15:59:23 -0.144643 0.011966 BFGS: 57 15:59:23 -0.146469 0.012330 BFGS: 58 15:59:23 -0.147927 0.012584 BFGS: 59 15:59:23 -0.149181 0.012598 BFGS: 60 15:59:23 -0.150330 0.012427 BFGS: 61 15:59:23 -0.151422 0.012084 BFGS: 62 15:59:24 -0.152464 0.011555 BFGS: 63 15:59:24 -0.153430 0.010813 BFGS: 64 15:59:24 -0.154271 0.009834 BFGS: 65 15:59:24 -0.154921 0.008611 BFGS: 66 15:59:24 -0.155304 0.007176 BFGS: 67 15:59:24 -0.155373 0.006142 BFGS: 68 15:59:24 -0.155376 0.006236 BFGS: 69 15:59:24 -0.155381 0.006300 BFGS: 70 15:59:24 -0.155397 0.006448 BFGS: 71 15:59:24 -0.155433 0.006708 BFGS: 72 15:59:24 -0.155523 0.007294 BFGS: 73 15:59:24 -0.155712 0.008449 BFGS: 74 15:59:24 -0.156043 0.010292 BFGS: 75 15:59:24 -0.156421 0.012301 BFGS: 76 15:59:24 -0.156614 0.013557 BFGS: 77 15:59:24 -0.156641 0.013685 BFGS: 78 15:59:24 -0.156654 0.013504 BFGS: 79 15:59:24 -0.156688 0.012820 BFGS: 80 15:59:24 -0.156732 0.012178 BFGS: 81 15:59:24 -0.156868 0.011177 BFGS: 82 15:59:24 -0.157251 0.012034 BFGS: 83 15:59:24 -0.157742 0.013117 BFGS: 84 15:59:24 -0.158274 0.014171 BFGS: 85 15:59:24 -0.158830 0.015213 BFGS: 86 15:59:25 -0.159399 0.016251 BFGS: 87 15:59:25 -0.159977 0.017275 BFGS: 88 15:59:25 -0.160562 0.018265 BFGS: 89 15:59:25 -0.161152 0.019193 BFGS: 90 15:59:25 -0.161745 0.020024 BFGS: 91 15:59:25 -0.162338 0.022077 BFGS: 92 15:59:25 -0.162931 0.024620 BFGS: 93 15:59:25 -0.163522 0.027242 BFGS: 94 15:59:25 -0.164115 0.029910 BFGS: 95 15:59:25 -0.164718 0.032528 BFGS: 96 15:59:25 -0.165311 0.034636 BFGS: 97 15:59:25 -0.165870 0.035525 BFGS: 98 15:59:25 -0.166456 0.034961 BFGS: 99 15:59:25 -0.167110 0.032837 BFGS: 100 15:59:25 -0.167847 0.028990 BFGS: 101 15:59:25 -0.168671 0.022923 BFGS: 102 15:59:25 -0.169296 0.016699 BFGS: 103 15:59:25 -0.169610 0.013406 BFGS: 104 15:59:25 -0.169699 0.015060 BFGS: 105 15:59:25 -0.169718 0.015562 BFGS: 106 15:59:25 -0.169754 0.016156 BFGS: 107 15:59:25 -0.169824 0.016875 BFGS: 108 15:59:25 -0.169998 0.017778 BFGS: 109 15:59:25 -0.170397 0.018969 BFGS: 110 15:59:25 -0.171121 0.019791 BFGS: 111 15:59:25 -0.172296 0.020241 BFGS: 112 15:59:25 -0.173162 0.019561 BFGS: 113 15:59:25 -0.173740 0.018387 BFGS: 114 15:59:25 -0.174098 0.017262 BFGS: 115 15:59:25 -0.174267 0.016152 BFGS: 116 15:59:25 -0.174299 0.016386 BFGS: 117 15:59:25 -0.174336 0.016518 BFGS: 118 15:59:25 -0.174453 0.016852 BFGS: 119 15:59:25 -0.174727 0.017099 BFGS: 120 15:59:26 -0.175135 0.017685 BFGS: 121 15:59:26 -0.175717 0.017903 BFGS: 122 15:59:26 -0.176461 0.018330 BFGS: 123 15:59:26 -0.177368 0.018412 BFGS: 124 15:59:26 -0.178436 0.018448 BFGS: 125 15:59:26 -0.179660 0.018020 BFGS: 126 15:59:26 -0.181065 0.017328 BFGS: 127 15:59:26 -0.182482 0.016884 BFGS: 128 15:59:26 -0.183742 0.016083 BFGS: 129 15:59:26 -0.184919 0.014934 BFGS: 130 15:59:26 -0.185877 0.013413 BFGS: 131 15:59:26 -0.186703 0.011508 BFGS: 132 15:59:26 -0.187162 0.011073 BFGS: 133 15:59:26 -0.187352 0.012263 BFGS: 134 15:59:26 -0.187421 0.010433 BFGS: 135 15:59:26 -0.187457 0.009966 BFGS: 136 15:59:26 -0.187477 0.009564 BFGS: 137 15:59:26 -0.187491 0.009456 BFGS: 138 15:59:26 -0.187549 0.009299 BFGS: 139 15:59:26 -0.187672 0.009202 BFGS: 140 15:59:26 -0.187976 0.009127 BFGS: 141 15:59:26 -0.188527 0.008459 BFGS: 142 15:59:27 -0.189122 0.007409 BFGS: 143 15:59:27 -0.189524 0.005346 BFGS: 144 15:59:27 -0.189630 0.004831 BFGS: 145 15:59:27 -0.189636 0.004760 BFGS: 146 15:59:27 -0.189637 0.004734 BFGS: 147 15:59:27 -0.189644 0.004637 BFGS: 148 15:59:27 -0.189657 0.004483 BFGS: 149 15:59:27 -0.189691 0.004111 BFGS: 150 15:59:27 -0.189759 0.003780 BFGS: 151 15:59:27 -0.189861 0.003792 BFGS: 152 15:59:27 -0.189941 0.003149 BFGS: 153 15:59:27 -0.189966 0.002484 BFGS: 154 15:59:27 -0.189969 0.002270 BFGS: 155 15:59:27 -0.189969 0.002236 BFGS: 156 15:59:27 -0.189971 0.002178 BFGS: 157 15:59:27 -0.189974 0.002094 BFGS: 158 15:59:27 -0.189981 0.001972 BFGS: 159 15:59:27 -0.190000 0.001927 BFGS: 160 15:59:27 -0.190039 0.002185 BFGS: 161 15:59:27 -0.190100 0.002486 BFGS: 162 15:59:27 -0.190157 0.001947 BFGS: 163 15:59:27 -0.190180 0.001304 BFGS: 164 15:59:27 -0.190183 0.001315 BFGS: 165 15:59:27 -0.190183 0.001297 BFGS: 166 15:59:27 -0.190183 0.001285 BFGS: 167 15:59:27 -0.190184 0.001284 BFGS: 168 15:59:27 -0.190185 0.001339 BFGS: 169 15:59:27 -0.190188 0.001432 BFGS: 170 15:59:27 -0.190196 0.001550 BFGS: 171 15:59:27 -0.190211 0.001596 BFGS: 172 15:59:27 -0.190232 0.001308 BFGS: 173 15:59:27 -0.190246 0.000642 BFGS: 174 15:59:27 -0.190249 0.000498 BFGS: 175 15:59:27 -0.190249 0.000419 BFGS: 176 15:59:27 -0.190249 0.000411 BFGS: 177 15:59:27 -0.190249 0.000415 BFGS: 178 15:59:28 -0.190249 0.000422 BFGS: 179 15:59:28 -0.190250 0.000429 BFGS: 180 15:59:28 -0.190250 0.000432 BFGS: 181 15:59:28 -0.190251 0.000415 BFGS: 182 15:59:28 -0.190254 0.000350 BFGS: 183 15:59:28 -0.190256 0.000234 BFGS: 184 15:59:28 -0.190257 0.000138 BFGS: 185 15:59:28 -0.190257 0.000149 BFGS: 186 15:59:28 -0.190257 0.000149 BFGS: 187 15:59:28 -0.190257 0.000148 BFGS: 188 15:59:28 -0.190257 0.000147 BFGS: 189 15:59:28 -0.190257 0.000144 BFGS: 190 15:59:28 -0.190257 0.000139 BFGS: 191 15:59:28 -0.190257 0.000129 BFGS: 192 15:59:28 -0.190257 0.000126 BFGS: 193 15:59:28 -0.190257 0.000112 BFGS: 194 15:59:28 -0.190257 0.000100 BFGS: 195 15:59:28 -0.190258 0.000060 BFGS: 196 15:59:28 -0.190258 0.000016 BFGS: 197 15:59:28 -0.190258 0.000002 BFGS: 198 15:59:28 -0.190258 0.000000 BFGS: 199 15:59:28 -0.190258 0.000000 BFGS: 200 15:59:28 -0.190258 0.000000 BFGS: 201 15:59:28 -0.190258 0.000000 Minimization converged after 201 steps. Maximum force component: 1.3853923598481614e-09 eV/Angstrom Maximum stress component: 3.896579852165512e-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 1.42821732e-09] [2.50000000e-01 7.49999998e-01 9.99999999e-01]] cellpar = Cell([[6.183981962745368, 0.10469570313437464, -1.054454256562398], [-0.05177495025536804, 3.621557615107485, 0.055939856077103056], [-1.065874008963789, -0.11072609427464605, 6.181918831788283]]) forces = [[-1.38539236e-09 1.36712395e-09 5.91116321e-10] [ 1.38539236e-09 -1.36712395e-09 -5.91116321e-10] [-2.47528591e-10 1.40254677e-10 -7.85116668e-11] [ 2.47528591e-10 -1.40254677e-10 7.85116668e-11]] stress = [-1.23686926e-11 -8.53994491e-12 2.28785437e-11 3.89657985e-11 3.64287014e-11 6.88153013e-12] energy per atom = -0.026024809907187238 =============================================== 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.