element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_177_jk2l_n Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.865', '0.3025651', '0.70410438', '0.59847704', '0.55929149', '0.77813309', '0.094857259', '0.66576469', '0.84538633'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.70410438 0. 0. ] [0.59847704 0. 0.5 ] [0.55929149 0.44070851 0. ] [0.77813309 0.22186691 0. ] [0.09485726 0.66576469 0.84538633]] spacegroup = 177 cell = [[12.865, 0, 0], [-6.4325, 11.141416819687, 0], [0, 0, 3.8925]] ========================================= Step Time Energy fmax BFGS: 0 09:12:32 -285.935805 1.929201 BFGS: 1 09:12:32 -286.549081 1.005670 BFGS: 2 09:12:32 -286.707752 0.637940 BFGS: 3 09:12:32 -286.722511 0.636721 BFGS: 4 09:12:32 -286.776769 0.628445 BFGS: 5 09:12:32 -286.814923 0.613403 BFGS: 6 09:12:32 -286.847245 0.593342 BFGS: 7 09:12:32 -286.877020 0.570977 BFGS: 8 09:12:32 -286.905621 0.548553 BFGS: 9 09:12:32 -286.933726 0.526833 BFGS: 10 09:12:32 -286.961687 0.506648 BFGS: 11 09:12:32 -286.989604 0.488596 BFGS: 12 09:12:32 -287.017425 0.470845 BFGS: 13 09:12:32 -287.045142 0.454790 BFGS: 14 09:12:32 -287.072680 0.440494 BFGS: 15 09:12:32 -287.099902 0.427087 BFGS: 16 09:12:32 -287.126664 0.414403 BFGS: 17 09:12:32 -287.152810 0.402283 BFGS: 18 09:12:32 -287.178221 0.390581 BFGS: 19 09:12:32 -287.202799 0.379370 BFGS: 20 09:12:32 -287.226446 0.368726 BFGS: 21 09:12:32 -287.249093 0.358944 BFGS: 22 09:12:32 -287.270623 0.349636 BFGS: 23 09:12:32 -287.291021 0.340741 BFGS: 24 09:12:32 -287.310287 0.332236 BFGS: 25 09:12:32 -287.328415 0.323879 BFGS: 26 09:12:32 -287.345417 0.315465 BFGS: 27 09:12:32 -287.361333 0.307487 BFGS: 28 09:12:32 -287.376196 0.299873 BFGS: 29 09:12:32 -287.390053 0.292624 BFGS: 30 09:12:32 -287.402963 0.285736 BFGS: 31 09:12:32 -287.414991 0.279189 BFGS: 32 09:12:33 -287.426188 0.272211 BFGS: 33 09:12:33 -287.436582 0.264487 BFGS: 34 09:12:33 -287.446239 0.257079 BFGS: 35 09:12:33 -287.455211 0.250022 BFGS: 36 09:12:33 -287.463554 0.243278 BFGS: 37 09:12:33 -287.471323 0.236818 BFGS: 38 09:12:33 -287.478587 0.230707 BFGS: 39 09:12:33 -287.485396 0.224811 BFGS: 40 09:12:33 -287.491778 0.218633 BFGS: 41 09:12:33 -287.497781 0.212720 BFGS: 42 09:12:33 -287.503450 0.207055 BFGS: 43 09:12:34 -287.508825 0.208187 BFGS: 44 09:12:34 -287.513941 0.210178 BFGS: 45 09:12:34 -287.518836 0.211421 BFGS: 46 09:12:34 -287.523547 0.211861 BFGS: 47 09:12:34 -287.528125 0.211659 BFGS: 48 09:12:35 -287.532563 0.211205 BFGS: 49 09:12:35 -287.536864 0.210357 BFGS: 50 09:12:35 -287.541048 0.209050 BFGS: 51 09:12:35 -287.545123 0.207320 BFGS: 52 09:12:35 -287.549093 0.205161 BFGS: 53 09:12:35 -287.552970 0.202442 BFGS: 54 09:12:36 -287.556752 0.199264 BFGS: 55 09:12:36 -287.560444 0.195615 BFGS: 56 09:12:36 -287.564044 0.191760 BFGS: 57 09:12:36 -287.567550 0.187838 BFGS: 58 09:12:36 -287.570939 0.183868 BFGS: 59 09:12:36 -287.574176 0.179671 BFGS: 60 09:12:36 -287.577271 0.175425 BFGS: 61 09:12:36 -287.580232 0.170704 BFGS: 62 09:12:36 -287.583059 0.165537 BFGS: 63 09:12:37 -287.585751 0.159981 BFGS: 64 09:12:37 -287.588363 0.153537 BFGS: 65 09:12:37 -287.590875 0.147054 BFGS: 66 09:12:37 -287.593273 0.140823 BFGS: 67 09:12:37 -287.595564 0.134811 BFGS: 68 09:12:37 -287.597779 0.128010 BFGS: 69 09:12:37 -287.600019 0.119653 BFGS: 70 09:12:37 -287.602423 0.111482 BFGS: 71 09:12:37 -287.604985 0.103237 BFGS: 72 09:12:37 -287.607822 0.101012 BFGS: 73 09:12:37 -287.610974 0.103871 BFGS: 74 09:12:37 -287.614419 0.106683 BFGS: 75 09:12:37 -287.618146 0.109439 BFGS: 76 09:12:37 -287.622150 0.112158 BFGS: 77 09:12:37 -287.626434 0.114940 BFGS: 78 09:12:37 -287.630987 0.116992 BFGS: 79 09:12:37 -287.635796 0.119243 BFGS: 80 09:12:37 -287.640885 0.122139 BFGS: 81 09:12:37 -287.646294 0.125486 BFGS: 82 09:12:37 -287.652041 0.129160 BFGS: 83 09:12:37 -287.658147 0.132921 BFGS: 84 09:12:37 -287.664609 0.136053 BFGS: 85 09:12:38 -287.671425 0.139273 BFGS: 86 09:12:38 -287.678606 0.143003 BFGS: 87 09:12:38 -287.686155 0.146122 BFGS: 88 09:12:38 -287.694037 0.148182 BFGS: 89 09:12:38 -287.702178 0.149469 BFGS: 90 09:12:38 -287.710573 0.150781 BFGS: 91 09:12:38 -287.719213 0.151215 BFGS: 92 09:12:38 -287.728074 0.151425 BFGS: 93 09:12:38 -287.737162 0.151701 BFGS: 94 09:12:38 -287.746484 0.152047 BFGS: 95 09:12:38 -287.756051 0.152451 BFGS: 96 09:12:38 -287.765872 0.153012 BFGS: 97 09:12:38 -287.775962 0.153677 BFGS: 98 09:12:38 -287.786328 0.154379 BFGS: 99 09:12:39 -287.796979 0.155121 BFGS: 100 09:12:39 -287.807922 0.155900 BFGS: 101 09:12:39 -287.819165 0.156712 BFGS: 102 09:12:39 -287.830713 0.157556 BFGS: 103 09:12:39 -287.842573 0.158426 BFGS: 104 09:12:39 -287.854745 0.158981 BFGS: 105 09:12:39 -287.867191 0.159037 BFGS: 106 09:12:39 -287.879903 0.159285 BFGS: 107 09:12:39 -287.892935 0.160731 BFGS: 108 09:12:39 -287.906352 0.162436 BFGS: 109 09:12:39 -287.920121 0.163201 BFGS: 110 09:12:39 -287.934201 0.163892 BFGS: 111 09:12:39 -287.948600 0.164630 BFGS: 112 09:12:39 -287.963317 0.165344 BFGS: 113 09:12:39 -287.978349 0.166028 BFGS: 114 09:12:39 -287.993692 0.169172 BFGS: 115 09:12:39 -288.009341 0.172990 BFGS: 116 09:12:39 -288.025315 0.176774 BFGS: 117 09:12:39 -288.041610 0.180141 BFGS: 118 09:12:39 -288.058211 0.183637 BFGS: 119 09:12:39 -288.075134 0.186671 BFGS: 120 09:12:39 -288.092337 0.189294 BFGS: 121 09:12:39 -288.109795 0.191779 BFGS: 122 09:12:39 -288.127476 0.194064 BFGS: 123 09:12:39 -288.145345 0.196251 BFGS: 124 09:12:39 -288.163386 0.198311 BFGS: 125 09:12:39 -288.181598 0.200633 BFGS: 126 09:12:40 -288.200012 0.202912 BFGS: 127 09:12:40 -288.218614 0.204998 BFGS: 128 09:12:40 -288.237385 0.206891 BFGS: 129 09:12:40 -288.256304 0.208591 BFGS: 130 09:12:40 -288.275341 0.209775 BFGS: 131 09:12:40 -288.294449 0.210821 BFGS: 132 09:12:40 -288.313657 0.211904 BFGS: 133 09:12:40 -288.333014 0.212856 BFGS: 134 09:12:40 -288.352490 0.213183 BFGS: 135 09:12:40 -288.371996 0.212796 BFGS: 136 09:12:40 -288.391458 0.212208 BFGS: 137 09:12:40 -288.410862 0.211425 BFGS: 138 09:12:40 -288.430190 0.210433 BFGS: 139 09:12:40 -288.449423 0.209228 BFGS: 140 09:12:40 -288.468544 0.207800 BFGS: 141 09:12:40 -288.487534 0.206146 BFGS: 142 09:12:40 -288.506374 0.204260 BFGS: 143 09:12:40 -288.525047 0.202322 BFGS: 144 09:12:40 -288.543556 0.200518 BFGS: 145 09:12:40 -288.561897 0.198536 BFGS: 146 09:12:40 -288.580053 0.196296 BFGS: 147 09:12:40 -288.598003 0.193807 BFGS: 148 09:12:40 -288.615749 0.191328 BFGS: 149 09:12:40 -288.633284 0.188586 BFGS: 150 09:12:40 -288.650590 0.185669 BFGS: 151 09:12:40 -288.667656 0.182529 BFGS: 152 09:12:40 -288.684464 0.179180 BFGS: 153 09:12:40 -288.701003 0.175595 BFGS: 154 09:12:40 -288.717254 0.171622 BFGS: 155 09:12:40 -288.733184 0.166909 BFGS: 156 09:12:40 -288.748730 0.161782 BFGS: 157 09:12:40 -288.763879 0.157889 BFGS: 158 09:12:41 -288.778627 0.155769 BFGS: 159 09:12:41 -288.792975 0.153629 BFGS: 160 09:12:41 -288.806917 0.151319 BFGS: 161 09:12:41 -288.820429 0.148446 BFGS: 162 09:12:41 -288.833459 0.144468 BFGS: 163 09:12:41 -288.845925 0.138163 BFGS: 164 09:12:41 -288.857698 0.129099 BFGS: 165 09:12:41 -288.868736 0.119864 BFGS: 166 09:12:41 -288.879030 0.110163 BFGS: 167 09:12:41 -288.888558 0.100482 BFGS: 168 09:12:41 -288.897331 0.091030 BFGS: 169 09:12:41 -288.905359 0.081829 BFGS: 170 09:12:41 -288.912658 0.072847 BFGS: 171 09:12:42 -288.919230 0.063922 BFGS: 172 09:12:42 -288.925082 0.055301 BFGS: 173 09:12:42 -288.930251 0.047550 BFGS: 174 09:12:42 -288.934803 0.040584 BFGS: 175 09:12:42 -288.938785 0.034503 BFGS: 176 09:12:42 -288.942281 0.029913 BFGS: 177 09:12:42 -288.945379 0.026259 BFGS: 178 09:12:42 -288.948141 0.023065 BFGS: 179 09:12:42 -288.950608 0.021568 BFGS: 180 09:12:42 -288.952813 0.020655 BFGS: 181 09:12:43 -288.954793 0.019853 BFGS: 182 09:12:43 -288.956583 0.020500 BFGS: 183 09:12:43 -288.958212 0.021094 BFGS: 184 09:12:43 -288.959702 0.021515 BFGS: 185 09:12:43 -288.961065 0.021537 BFGS: 186 09:12:43 -288.962247 0.020900 BFGS: 187 09:12:43 -288.963241 0.019882 BFGS: 188 09:12:43 -288.964051 0.018449 BFGS: 189 09:12:43 -288.964679 0.016580 BFGS: 190 09:12:43 -288.965127 0.014319 BFGS: 191 09:12:43 -288.965403 0.013274 BFGS: 192 09:12:44 -288.965518 0.012003 BFGS: 193 09:12:44 -288.965595 0.010756 BFGS: 194 09:12:44 -288.965802 0.007676 BFGS: 195 09:12:44 -288.965917 0.009916 BFGS: 196 09:12:44 -288.965986 0.010259 BFGS: 197 09:12:44 -288.966034 0.007696 BFGS: 198 09:12:44 -288.966061 0.004083 BFGS: 199 09:12:44 -288.966070 0.003218 BFGS: 200 09:12:44 -288.966075 0.003294 BFGS: 201 09:12:44 -288.966081 0.002894 BFGS: 202 09:12:44 -288.966091 0.002624 BFGS: 203 09:12:44 -288.966102 0.004023 BFGS: 204 09:12:44 -288.966110 0.004840 BFGS: 205 09:12:44 -288.966118 0.004106 BFGS: 206 09:12:44 -288.966124 0.002414 BFGS: 207 09:12:44 -288.966127 0.001592 BFGS: 208 09:12:44 -288.966128 0.001071 BFGS: 209 09:12:44 -288.966128 0.000826 BFGS: 210 09:12:44 -288.966129 0.000556 BFGS: 211 09:12:44 -288.966129 0.000200 BFGS: 212 09:12:44 -288.966129 0.000034 BFGS: 213 09:12:44 -288.966129 0.000012 BFGS: 214 09:12:45 -288.966129 0.000002 BFGS: 215 09:12:45 -288.966129 0.000001 BFGS: 216 09:12:45 -288.966129 0.000000 BFGS: 217 09:12:45 -288.966129 0.000000 BFGS: 218 09:12:45 -288.966129 0.000000 Minimization converged after 218 steps. Maximum force component: 6.980741042477902e-09 eV/Angstrom Maximum stress component: 6.774128016475611e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.58641439e-01 8.13039355e-33 0.00000000e+00] [1.00000000e+00 6.58641439e-01 0.00000000e+00] [3.41358561e-01 3.41358561e-01 0.00000000e+00] [3.41358561e-01 1.89285725e-32 1.50765810e-34] [1.00000000e+00 3.41358561e-01 1.13420804e-34] [6.58641439e-01 6.58641439e-01 0.00000000e+00] [6.01734485e-01 3.81112721e-33 5.00000000e-01] [1.00000000e+00 6.01734485e-01 5.00000000e-01] [3.98265515e-01 3.98265515e-01 5.00000000e-01] [3.98265515e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 3.98265515e-01 5.00000000e-01] [6.01734485e-01 6.01734485e-01 5.00000000e-01] [5.65415523e-01 4.34584477e-01 1.10625242e-36] [5.65415523e-01 1.30831047e-01 0.00000000e+00] [8.69168953e-01 4.34584477e-01 0.00000000e+00] [4.34584477e-01 5.65415523e-01 1.38896596e-36] [4.34584477e-01 8.69168953e-01 0.00000000e+00] [1.30831047e-01 5.65415523e-01 1.41524866e-36] [7.81081960e-01 2.18918040e-01 5.90863627e-36] [7.81081960e-01 5.62163920e-01 2.41320318e-36] [4.37836080e-01 2.18918040e-01 0.00000000e+00] [2.18918040e-01 7.81081960e-01 0.00000000e+00] [2.18918040e-01 4.37836080e-01 0.00000000e+00] [5.62163920e-01 7.81081960e-01 1.40617238e-35] [1.12738096e-01 6.66458130e-01 9.41323045e-01] [3.33541870e-01 4.46279967e-01 9.41323045e-01] [5.53720033e-01 8.87261904e-01 9.41323045e-01] [8.87261904e-01 3.33541870e-01 9.41323045e-01] [6.66458130e-01 5.53720033e-01 9.41323045e-01] [4.46279967e-01 1.12738096e-01 9.41323045e-01] [6.66458130e-01 1.12738096e-01 5.86769551e-02] [4.46279967e-01 3.33541870e-01 5.86769551e-02] [8.87261904e-01 5.53720033e-01 5.86769551e-02] [3.33541870e-01 8.87261904e-01 5.86769551e-02] [5.53720033e-01 6.66458130e-01 5.86769551e-02] [1.12738096e-01 4.46279967e-01 5.86769551e-02]] cellpar = Cell([[14.004520613187108, -3.206781104740739e-17, -3.490707172252617e-37], [-7.002260306593554, 12.128270618842864, 1.3017166649937851e-36], [1.4273413088410737e-37, -1.2698319184094497e-37, 4.909866705421158]]) forces = [[ 5.70382248e-09 -1.30096918e-26 -1.54928076e-29] [-2.85191124e-09 4.93965517e-09 -2.58213460e-30] [-2.85191124e-09 -4.93965517e-09 -1.03285384e-29] [-5.70382248e-09 1.30862319e-26 1.42171050e-46] [ 2.85191124e-09 -4.93965517e-09 -4.51873554e-30] [ 2.85191124e-09 4.93965517e-09 -5.16426919e-30] [ 6.28250237e-10 -1.43778175e-27 -1.56594979e-47] [-3.14125119e-10 5.44080665e-10 -3.22766824e-30] [-3.14125119e-10 -5.44080665e-10 -2.94524727e-30] [-6.28250237e-10 1.43887803e-27 1.56594979e-47] [ 3.14125119e-10 -5.44080665e-10 -2.58213460e-30] [ 3.14125119e-10 5.44080665e-10 5.16426919e-30] [ 6.04549908e-09 -3.49037052e-09 1.61383412e-30] [ 1.08714041e-24 6.98074104e-09 6.48778466e-46] [-6.04549908e-09 -3.49037052e-09 -1.29106730e-30] [-6.04549908e-09 3.49037052e-09 9.68300473e-31] [-2.59959793e-25 -6.98074104e-09 -1.29106730e-30] [ 6.04549908e-09 3.49037052e-09 1.73701697e-46] [-2.71523098e-09 1.56763934e-09 2.58213460e-30] [-4.27909594e-25 -3.13527868e-09 1.37175900e-30] [ 2.71523098e-09 1.56763934e-09 -2.58213460e-30] [ 2.71523098e-09 -1.56763934e-09 6.13256967e-30] [ 1.43192874e-26 3.13527868e-09 -2.58213460e-30] [-2.71523098e-09 -1.56763934e-09 6.45533649e-31] [-2.36216529e-09 3.15591498e-09 -8.30494370e-10] [-1.55201990e-09 -3.62365264e-09 -8.30494370e-10] [ 3.91418519e-09 4.67737661e-10 -8.30494370e-10] [ 2.36216529e-09 -3.15591498e-09 -8.30494370e-10] [ 1.55201990e-09 3.62365264e-09 -8.30494370e-10] [-3.91418519e-09 -4.67737661e-10 -8.30494370e-10] [ 3.91418519e-09 -4.67737661e-10 8.30494370e-10] [-2.36216529e-09 -3.15591498e-09 8.30494370e-10] [-1.55201990e-09 3.62365264e-09 8.30494370e-10] [-3.91418519e-09 4.67737661e-10 8.30494370e-10] [ 2.36216529e-09 3.15591498e-09 8.30494370e-10] [ 1.55201990e-09 -3.62365264e-09 8.30494370e-10]] stress = [-6.77412802e-11 -6.77412802e-11 -4.47141108e-11 -7.06529957e-32 -1.14712279e-48 1.38166601e-26] energy per atom = -8.026836908704176 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0