element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_125_efk_m Parameter names: ['a', 'c/a', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.7144', '0.4394713', '0.93832935', '0.39915787', '0.83208153'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.25 0.25 0.5 ] [0.68832935 0. 0. ] [0.64915787 0.14915787 0.83208153]] spacegroup = 125 cell = [[9.7144, 0, 0], [0, 9.7144, 0], [0, 0, 4.2692]] ========================================= Step Time Energy fmax BFGS: 0 12:25:20 -294.164394 4.562634 BFGS: 1 12:25:21 -295.737499 1.455905 BFGS: 2 12:25:21 -296.026131 1.325633 BFGS: 3 12:25:21 -296.145536 1.267057 BFGS: 4 12:25:21 -296.212725 1.192779 BFGS: 5 12:25:22 -296.252954 1.146403 BFGS: 6 12:25:22 -296.300656 1.104648 BFGS: 7 12:25:22 -296.349886 1.067121 BFGS: 8 12:25:22 -296.400037 1.031917 BFGS: 9 12:25:22 -296.450768 0.998222 BFGS: 10 12:25:22 -296.501386 0.965636 BFGS: 11 12:25:23 -296.551666 0.933924 BFGS: 12 12:25:23 -296.599882 0.903243 BFGS: 13 12:25:23 -296.648685 0.872927 BFGS: 14 12:25:23 -296.694820 0.843582 BFGS: 15 12:25:23 -296.741264 0.814502 BFGS: 16 12:25:24 -296.786161 0.786075 BFGS: 17 12:25:24 -296.830033 0.758144 BFGS: 18 12:25:24 -296.871674 0.730991 BFGS: 19 12:25:24 -296.911874 0.704413 BFGS: 20 12:25:24 -296.951646 0.678227 BFGS: 21 12:25:24 -296.989926 0.652694 BFGS: 22 12:25:25 -297.024177 0.628047 BFGS: 23 12:25:25 -297.059812 0.603718 BFGS: 24 12:25:25 -297.094298 0.579973 BFGS: 25 12:25:25 -297.127485 0.556817 BFGS: 26 12:25:25 -297.159585 0.534239 BFGS: 27 12:25:25 -297.190462 0.512241 BFGS: 28 12:25:26 -297.220305 0.490812 BFGS: 29 12:25:26 -297.249100 0.469949 BFGS: 30 12:25:26 -297.276818 0.449643 BFGS: 31 12:25:26 -297.303564 0.429924 BFGS: 32 12:25:26 -297.329449 0.410691 BFGS: 33 12:25:27 -297.354472 0.392019 BFGS: 34 12:25:27 -297.378707 0.373871 BFGS: 35 12:25:27 -297.400668 0.356465 BFGS: 36 12:25:27 -297.423334 0.339353 BFGS: 37 12:25:27 -297.443537 0.322864 BFGS: 38 12:25:27 -297.464728 0.306697 BFGS: 39 12:25:28 -297.485343 0.291061 BFGS: 40 12:25:28 -297.505330 0.288610 BFGS: 41 12:25:28 -297.524834 0.295705 BFGS: 42 12:25:28 -297.543078 0.302728 BFGS: 43 12:25:28 -297.561489 0.309686 BFGS: 44 12:25:28 -297.579454 0.316549 BFGS: 45 12:25:29 -297.596958 0.323322 BFGS: 46 12:25:29 -297.611169 0.330052 BFGS: 47 12:25:29 -297.628032 0.336576 BFGS: 48 12:25:29 -297.641191 0.343271 BFGS: 49 12:25:29 -297.657133 0.349675 BFGS: 50 12:25:30 -297.671215 0.355939 BFGS: 51 12:25:30 -297.686525 0.362094 BFGS: 52 12:25:30 -297.699229 0.368442 BFGS: 53 12:25:30 -297.712835 0.374430 BFGS: 54 12:25:30 -297.727638 0.380259 BFGS: 55 12:25:30 -297.740915 0.386095 BFGS: 56 12:25:31 -297.753884 0.391873 BFGS: 57 12:25:31 -297.768215 0.397346 BFGS: 58 12:25:31 -297.782410 0.402714 BFGS: 59 12:25:31 -297.796402 0.407966 BFGS: 60 12:25:31 -297.808666 0.413369 BFGS: 61 12:25:31 -297.822763 0.418309 BFGS: 62 12:25:32 -297.836500 0.423196 BFGS: 63 12:25:32 -297.849742 0.427993 BFGS: 64 12:25:32 -297.849491 0.433026 BFGS: 65 12:25:32 -297.863100 0.437654 BFGS: 66 12:25:32 -297.871126 0.442344 BFGS: 67 12:25:33 -297.884657 0.446779 BFGS: 68 12:25:33 -297.895364 0.451155 BFGS: 69 12:25:33 -297.895365 0.456409 BFGS: 70 12:25:33 -297.908899 0.460422 BFGS: 71 12:25:33 -297.922332 0.464281 BFGS: 72 12:25:33 -297.934428 0.468066 BFGS: 73 12:25:34 -297.947882 0.471697 BFGS: 74 12:25:34 -297.955459 0.475748 BFGS: 75 12:25:34 -297.968514 0.479166 BFGS: 76 12:25:34 -297.977633 0.482716 BFGS: 77 12:25:34 -297.991081 0.485851 BFGS: 78 12:25:34 -298.003204 0.488920 BFGS: 79 12:25:35 -298.016738 0.491852 BFGS: 80 12:25:35 -298.030368 0.494555 BFGS: 81 12:25:35 -298.042375 0.497496 BFGS: 82 12:25:35 -298.055914 0.500028 BFGS: 83 12:25:35 -298.069474 0.502448 BFGS: 84 12:25:36 -298.082337 0.504774 BFGS: 85 12:25:36 -298.095940 0.506972 BFGS: 86 12:25:36 -298.108607 0.509104 BFGS: 87 12:25:36 -298.122216 0.511065 BFGS: 88 12:25:36 -298.135819 0.512901 BFGS: 89 12:25:36 -298.149465 0.514613 BFGS: 90 12:25:37 -298.162909 0.516219 BFGS: 91 12:25:37 -298.175168 0.517882 BFGS: 92 12:25:37 -298.188883 0.519234 BFGS: 93 12:25:37 -298.202515 0.520469 BFGS: 94 12:25:37 -298.213562 0.521623 BFGS: 95 12:25:37 -298.227234 0.522647 BFGS: 96 12:25:38 -298.240967 0.523527 BFGS: 97 12:25:38 -298.254689 0.524281 BFGS: 98 12:25:38 -298.268414 0.524911 BFGS: 99 12:25:38 -298.282174 0.525419 BFGS: 100 12:25:38 -298.295858 0.525804 BFGS: 101 12:25:39 -298.309700 0.526062 BFGS: 102 12:25:39 -298.323452 0.526197 BFGS: 103 12:25:39 -298.337174 0.526207 BFGS: 104 12:25:39 -298.350961 0.526088 BFGS: 105 12:25:39 -298.364289 0.525857 BFGS: 106 12:25:39 -298.373865 0.525881 BFGS: 107 12:25:40 -298.385901 0.525612 BFGS: 108 12:25:40 -298.399618 0.524984 BFGS: 109 12:25:40 -298.413414 0.524206 BFGS: 110 12:25:40 -298.427171 0.523286 BFGS: 111 12:25:40 -298.439487 0.522228 BFGS: 112 12:25:41 -298.452559 0.521028 BFGS: 113 12:25:41 -298.466243 0.519678 BFGS: 114 12:25:41 -298.479513 0.518184 BFGS: 115 12:25:41 -298.491827 0.516723 BFGS: 116 12:25:41 -298.504110 0.514936 BFGS: 117 12:25:41 -298.517699 0.513009 BFGS: 118 12:25:42 -298.531332 0.510897 BFGS: 119 12:25:42 -298.543162 0.508650 BFGS: 120 12:25:42 -298.556748 0.506234 BFGS: 121 12:25:42 -298.570253 0.503614 BFGS: 122 12:25:43 -298.583428 0.500795 BFGS: 123 12:25:43 -298.585917 0.498693 BFGS: 124 12:25:43 -298.599204 0.495492 BFGS: 125 12:25:43 -298.611203 0.492078 BFGS: 126 12:25:43 -298.624682 0.488458 BFGS: 127 12:25:44 -298.638103 0.484597 BFGS: 128 12:25:44 -298.651421 0.480494 BFGS: 129 12:25:44 -298.664692 0.476136 BFGS: 130 12:25:44 -298.677933 0.471512 BFGS: 131 12:25:44 -298.689760 0.466751 BFGS: 132 12:25:44 -298.702953 0.461540 BFGS: 133 12:25:45 -298.716072 0.456024 BFGS: 134 12:25:45 -298.729064 0.450181 BFGS: 135 12:25:45 -298.742027 0.443986 BFGS: 136 12:25:45 -298.754909 0.437417 BFGS: 137 12:25:45 -298.767781 0.430446 BFGS: 138 12:25:46 -298.780200 0.423056 BFGS: 139 12:25:46 -298.792902 0.415199 BFGS: 140 12:25:46 -298.805527 0.406848 BFGS: 141 12:25:46 -298.813606 0.398109 BFGS: 142 12:25:46 -298.826029 0.388688 BFGS: 143 12:25:46 -298.832847 0.378746 BFGS: 144 12:25:47 -298.845055 0.368147 BFGS: 145 12:25:47 -298.857137 0.356759 BFGS: 146 12:25:47 -298.867731 0.344539 BFGS: 147 12:25:47 -298.878901 0.331454 BFGS: 148 12:25:47 -298.890634 0.317374 BFGS: 149 12:25:48 -298.902257 0.302164 BFGS: 150 12:25:48 -298.913708 0.285685 BFGS: 151 12:25:48 -298.923593 0.267889 BFGS: 152 12:25:48 -298.933303 0.248378 BFGS: 153 12:25:48 -298.944247 0.226706 BFGS: 154 12:25:48 -298.955161 0.226609 BFGS: 155 12:25:49 -298.964538 0.228167 BFGS: 156 12:25:49 -298.973961 0.229464 BFGS: 157 12:25:49 -298.985184 0.230520 BFGS: 158 12:25:49 -298.992379 0.230783 BFGS: 159 12:25:49 -299.004735 0.227947 BFGS: 160 12:25:49 -299.021028 0.220677 BFGS: 161 12:25:50 -299.033141 0.214601 BFGS: 162 12:25:50 -299.044491 0.208671 BFGS: 163 12:25:50 -299.055378 0.202716 BFGS: 164 12:25:50 -299.067334 0.196782 BFGS: 165 12:25:50 -299.077499 0.190691 BFGS: 166 12:25:51 -299.087249 0.184511 BFGS: 167 12:25:51 -299.096653 0.178248 BFGS: 168 12:25:51 -299.107168 0.171986 BFGS: 169 12:25:51 -299.115872 0.165555 BFGS: 170 12:25:51 -299.124209 0.159038 BFGS: 171 12:25:51 -299.132147 0.152435 BFGS: 172 12:25:52 -299.139723 0.145745 BFGS: 173 12:25:52 -299.146930 0.138968 BFGS: 174 12:25:52 -299.153743 0.132102 BFGS: 175 12:25:52 -299.160168 0.125147 BFGS: 176 12:25:52 -299.166200 0.118100 BFGS: 177 12:25:52 -299.171840 0.110962 BFGS: 178 12:25:53 -299.180082 0.104226 BFGS: 179 12:25:53 -299.185011 0.096907 BFGS: 180 12:25:53 -299.189541 0.089490 BFGS: 181 12:25:53 -299.193673 0.081976 BFGS: 182 12:25:53 -299.198856 0.074445 BFGS: 183 12:25:54 -299.202896 0.066894 BFGS: 184 12:25:54 -299.207290 0.060425 BFGS: 185 12:25:54 -299.213410 0.054901 BFGS: 186 12:25:54 -299.215583 0.049781 BFGS: 187 12:25:54 -299.217349 0.044145 BFGS: 188 12:25:54 -299.218698 0.038507 BFGS: 189 12:25:55 -299.219665 0.033048 BFGS: 190 12:25:55 -299.220235 0.031549 BFGS: 191 12:25:55 -299.220425 0.031643 BFGS: 192 12:25:55 -299.220494 0.031145 BFGS: 193 12:25:55 -299.221481 0.024702 BFGS: 194 12:25:55 -299.222176 0.014807 BFGS: 195 12:25:56 -299.222745 0.007771 BFGS: 196 12:25:56 -299.222932 0.002923 BFGS: 197 12:25:56 -299.222561 0.000844 BFGS: 198 12:25:56 -299.222565 0.000324 BFGS: 199 12:25:56 -299.222565 0.000166 BFGS: 200 12:25:56 -299.222564 0.000024 BFGS: 201 12:25:56 -299.222566 0.000010 BFGS: 202 12:25:57 -299.222569 0.000005 BFGS: 203 12:25:57 -299.222563 0.000000 BFGS: 204 12:25:57 -299.222562 0.000000 BFGS: 205 12:25:57 -299.222562 0.000000 BFGS: 206 12:25:57 -299.222567 0.000042 BFGS: 207 12:25:57 -299.222563 0.000000 BFGS: 208 12:25:58 -299.222562 0.000000 BFGS: 209 12:25:58 -299.222562 0.000000 BFGS: 210 12:25:58 -299.222562 0.000000 BFGS: 211 12:25:58 -299.222562 0.000000 BFGS: 212 12:25:58 -299.222562 0.000000 BFGS: 213 12:25:58 -299.222562 0.000000 BFGS: 214 12:25:59 -299.222562 0.000000 BFGS: 215 12:25:59 -299.222562 0.000000 BFGS: 216 12:25:59 -299.222562 0.000000 BFGS: 217 12:25:59 -299.222562 0.000000 BFGS: 218 12:25:59 -299.222562 0.000000 BFGS: 219 12:25:59 -299.222562 0.000000 BFGS: 220 12:26:00 -299.222562 0.000000 BFGS: 221 12:26:00 -299.222562 0.000000 BFGS: 222 12:26:00 -299.222562 0.000000 BFGS: 223 12:26:00 -299.222562 0.000000 BFGS: 224 12:26:00 -299.222562 0.000000 BFGS: 225 12:26:00 -299.222562 0.000000 BFGS: 226 12:26:00 -299.222562 0.000000 BFGS: 227 12:26:01 -299.222562 0.000000 BFGS: 228 12:26:01 -299.222562 0.000000 BFGS: 229 12:26:01 -299.222562 0.000000 Minimization converged after 229 steps. Maximum force component: 5.690266560566255e-09 eV/Angstrom Maximum stress component: 3.938734462624879e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [6.73393756e-01 0.00000000e+00 9.96946308e-35] [3.26606244e-01 5.38123757e-33 0.00000000e+00] [0.00000000e+00 6.73393756e-01 0.00000000e+00] [0.00000000e+00 3.26606244e-01 0.00000000e+00] [8.26606244e-01 5.00000000e-01 0.00000000e+00] [1.73393756e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 8.26606244e-01 0.00000000e+00] [5.00000000e-01 1.73393756e-01 0.00000000e+00] [6.47325237e-01 1.47325237e-01 9.99999988e-01] [3.52674763e-01 8.52674763e-01 9.99999988e-01] [8.52674763e-01 6.47325237e-01 9.99999988e-01] [1.47325237e-01 3.52674763e-01 9.99999988e-01] [3.52674763e-01 1.47325237e-01 1.21895725e-08] [6.47325237e-01 8.52674763e-01 1.21895724e-08] [1.47325237e-01 6.47325237e-01 1.21895724e-08] [8.52674763e-01 3.52674763e-01 1.21895725e-08]] cellpar = Cell([[10.583521160615792, 9.397059242429101e-36, 1.399606095521029e-37], [-6.544421237560888e-36, 10.583521160615783, 2.23676297896536e-17], [-2.6181204792836435e-36, 9.400271221571174e-18, 5.377106502674271]]) forces = [[-3.26129925e-30 -2.47858743e-30 -2.65111819e-31] [-8.34892608e-30 4.63469154e-49 2.65111819e-31] [-2.08723152e-30 -4.63469154e-49 -2.65111819e-31] [-1.29083306e-67 4.63469154e-49 2.65111819e-31] [-8.31631309e-31 -6.52259850e-31 3.97667728e-31] [ 1.30451970e-31 2.60903940e-31 6.62779547e-31] [ 9.13163790e-31 7.82711820e-31 1.65421394e-48] [-5.87033865e-31 7.82711820e-31 -7.95335457e-31] [ 7.79544070e-10 -8.34892608e-30 1.65694887e-31] [-7.79544070e-10 4.17446304e-30 -1.98833864e-31] [-2.08723152e-30 7.79544070e-10 1.64738654e-27] [-4.17446304e-30 -7.79544070e-10 -1.64745281e-27] [-7.79544070e-10 8.34892608e-30 -6.62779547e-32] [ 7.79544070e-10 1.25233891e-29 3.31389774e-32] [ 4.82038510e-46 -7.79544070e-10 -1.64771793e-27] [ 4.17446304e-30 7.79544070e-10 1.64748595e-27] [ 5.69026656e-09 5.69026656e-09 -1.20105285e-09] [-5.69026656e-09 -5.69026656e-09 -1.20105285e-09] [-5.69026656e-09 5.69026656e-09 -1.20105285e-09] [ 5.69026656e-09 -5.69026656e-09 -1.20105285e-09] [-5.69026656e-09 5.69026656e-09 1.20105285e-09] [ 5.69026656e-09 -5.69026656e-09 1.20105285e-09] [ 5.69026656e-09 5.69026656e-09 1.20105285e-09] [-5.69026656e-09 -5.69026656e-09 1.20105285e-09]] stress = [ 1.72625849e-10 1.72625849e-10 3.93873446e-10 -4.27677176e-26 1.73273292e-33 -1.90820703e-49] energy per atom = -12.467606760868543 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tP24_125_efk_m, while relaxed is A2B_tP12_123_efj_l. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.