element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP12_92_b_a Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.0168', '1.3894714', '0.30283022', '0.23778777', '0.11033928', '0.18216985'] Parameter values for parameter set 1: ['5.1391', '1.4015489', '0.28644073', '0.24374505', '0.078395954', '0.16640477'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.23778777 0.11033928 0.18216985] [0.30283022 0.30283022 0. ]] spacegroup = 92 cell = [[5.0168, 0, 0], [0, 5.0168, 0], [0, 0, 6.9707]] ========================================= Step Time Energy fmax BFGS: 0 16:16:35 -53.146702 21.235227 BFGS: 1 16:16:35 -62.087798 16.917314 BFGS: 2 16:16:35 -66.560091 20.675588 BFGS: 3 16:16:35 -72.500257 13.819467 BFGS: 4 16:16:35 -76.200884 10.175671 BFGS: 5 16:16:35 -78.625548 6.927687 BFGS: 6 16:16:36 -80.093525 3.889698 BFGS: 7 16:16:36 -80.845168 3.130240 BFGS: 8 16:16:36 -81.245401 3.970844 BFGS: 9 16:16:36 -81.605362 4.525066 BFGS: 10 16:16:36 -81.967949 4.944979 BFGS: 11 16:16:36 -82.338683 5.299354 BFGS: 12 16:16:36 -82.717115 5.619856 BFGS: 13 16:16:37 -83.100939 5.932408 BFGS: 14 16:16:37 -83.495512 6.227163 BFGS: 15 16:16:37 -83.905691 6.503900 BFGS: 16 16:16:37 -84.334017 6.766359 BFGS: 17 16:16:37 -84.783217 7.015774 BFGS: 18 16:16:37 -85.255179 7.253696 BFGS: 19 16:16:37 -85.751186 7.484739 BFGS: 20 16:16:37 -86.273150 7.704412 BFGS: 21 16:16:38 -86.820484 7.917502 BFGS: 22 16:16:38 -87.394189 8.146909 BFGS: 23 16:16:38 -87.996083 8.350783 BFGS: 24 16:16:38 -88.624450 8.551948 BFGS: 25 16:16:38 -89.280512 8.761188 BFGS: 26 16:16:38 -89.964095 8.960008 BFGS: 27 16:16:38 -90.675668 9.166749 BFGS: 28 16:16:38 -91.415947 9.372389 BFGS: 29 16:16:38 -92.185775 9.584148 BFGS: 30 16:16:39 -92.986083 9.797658 BFGS: 31 16:16:39 -93.816660 10.008561 BFGS: 32 16:16:39 -94.677848 10.222377 BFGS: 33 16:16:39 -95.570830 10.450890 BFGS: 34 16:16:39 -96.498025 10.665383 BFGS: 35 16:16:39 -97.457013 10.892802 BFGS: 36 16:16:39 -98.448431 11.121822 BFGS: 37 16:16:39 -99.473196 11.348753 BFGS: 38 16:16:39 -100.531903 11.588934 BFGS: 39 16:16:39 -101.626214 11.831999 BFGS: 40 16:16:39 -102.756757 12.078450 BFGS: 41 16:16:40 -103.924361 12.333573 BFGS: 42 16:16:40 -105.128830 12.587603 BFGS: 43 16:16:40 -106.371558 12.854765 BFGS: 44 16:16:40 -107.653931 13.131721 BFGS: 45 16:16:40 -108.975919 13.404775 BFGS: 46 16:16:41 -110.339746 13.702412 BFGS: 47 16:16:41 -111.747450 13.989313 BFGS: 48 16:16:41 -113.198014 14.283039 BFGS: 49 16:16:42 -114.692753 14.597388 BFGS: 50 16:16:42 -116.235627 14.914850 BFGS: 51 16:16:42 -117.825623 15.237402 BFGS: 52 16:16:42 -119.465372 15.569487 BFGS: 53 16:16:43 -121.155442 15.920008 BFGS: 54 16:16:43 -122.896517 16.267178 BFGS: 55 16:16:43 -124.689403 16.612500 BFGS: 56 16:16:43 -126.537199 16.966048 BFGS: 57 16:16:44 -128.442271 17.332401 BFGS: 58 16:16:44 -130.405240 17.713563 BFGS: 59 16:16:44 -132.424603 18.081975 BFGS: 60 16:16:44 -134.501776 18.455133 BFGS: 61 16:16:44 -136.639669 18.830161 BFGS: 62 16:16:44 -138.836795 19.206725 BFGS: 63 16:16:44 -141.096244 19.590607 BFGS: 64 16:16:44 -143.417197 19.973742 BFGS: 65 16:16:44 -145.800776 20.353539 BFGS: 66 16:16:45 -148.245525 20.715649 BFGS: 67 16:16:45 -150.754340 21.099338 BFGS: 68 16:16:45 -153.325997 21.458414 BFGS: 69 16:16:45 -155.960390 21.779141 BFGS: 70 16:16:45 -158.658192 22.090824 BFGS: 71 16:16:45 -161.420310 22.380455 BFGS: 72 16:16:46 -164.248302 22.641508 BFGS: 73 16:16:46 -167.147178 22.862955 BFGS: 74 16:16:46 -170.121736 23.036421 BFGS: 75 16:16:46 -173.188623 23.194544 BFGS: 76 16:16:46 -176.370950 23.323971 BFGS: 77 16:16:46 -179.713498 23.433712 BFGS: 78 16:16:47 -182.937790 23.565062 BFGS: 79 16:16:47 -186.036112 23.687440 BFGS: 80 16:16:47 -189.179097 23.801928 BFGS: 81 16:16:47 -192.478127 23.885447 BFGS: 82 16:16:48 -195.972676 23.931572 BFGS: 83 16:16:48 -199.706328 23.878215 BFGS: 84 16:16:48 -203.470442 23.587901 BFGS: 85 16:16:48 -206.276615 22.621037 BFGS: 86 16:16:48 -209.996360 22.612785 BFGS: 87 16:16:49 -213.659057 22.808676 BFGS: 88 16:16:49 -217.473854 22.998082 BFGS: 89 16:16:49 -221.406310 23.184704 BFGS: 90 16:16:50 -225.414033 23.365435 BFGS: 91 16:16:50 -229.432481 23.498461 BFGS: 92 16:16:50 -233.359299 23.501088 BFGS: 93 16:16:50 -237.018510 23.425838 BFGS: 94 16:16:51 -240.123783 23.273534 BFGS: 95 16:16:51 -244.776781 23.275519 BFGS: 96 16:16:51 -247.939681 23.425478 BFGS: 97 16:16:52 -251.036961 23.592156 BFGS: 98 16:16:52 -254.092020 23.732618 BFGS: 99 16:16:52 -257.122824 23.872773 BFGS: 100 16:16:53 -260.127474 23.934015 BFGS: 101 16:16:53 -263.117710 23.926687 BFGS: 102 16:16:53 -266.081216 23.840698 BFGS: 103 16:16:54 -269.009385 23.628391 BFGS: 104 16:16:54 -271.877454 23.245363 BFGS: 105 16:16:54 -274.653479 22.538401 BFGS: 106 16:16:54 -277.269572 21.466598 BFGS: 107 16:16:55 -279.673262 19.907916 BFGS: 108 16:16:55 -281.778008 17.834870 BFGS: 109 16:16:55 -283.579022 16.081424 BFGS: 110 16:16:56 -285.045957 15.980357 BFGS: 111 16:16:56 -286.307312 15.292619 BFGS: 112 16:16:56 -287.324958 14.490731 BFGS: 113 16:16:57 -288.330270 12.899515 BFGS: 114 16:16:57 -289.275636 11.395574 BFGS: 115 16:16:57 -290.370662 9.531025 BFGS: 116 16:16:58 -291.589508 7.712478 BFGS: 117 16:16:58 -293.250121 8.201685 BFGS: 118 16:16:58 -294.961998 8.324458 BFGS: 119 16:16:58 -296.926935 7.989275 BFGS: 120 16:16:59 -299.101984 7.435286 BFGS: 121 16:16:59 -301.390841 6.845151 BFGS: 122 16:16:59 -303.725992 6.296524 BFGS: 123 16:17:00 -306.039809 5.836299 BFGS: 124 16:17:00 -308.282150 5.445880 BFGS: 125 16:17:00 -310.384985 5.085822 BFGS: 126 16:17:01 -312.259656 4.747637 BFGS: 127 16:17:01 -313.799834 4.382954 BFGS: 128 16:17:01 -314.891416 4.988242 BFGS: 129 16:17:02 -315.439226 5.942113 BFGS: 130 16:17:02 -315.548346 5.547790 BFGS: 131 16:17:02 -315.659752 4.540048 BFGS: 132 16:17:03 -315.856133 2.847931 BFGS: 133 16:17:03 -316.025807 2.118929 BFGS: 134 16:17:04 -316.177037 1.967497 BFGS: 135 16:17:04 -316.308002 1.784176 BFGS: 136 16:17:04 -316.412952 1.637862 BFGS: 137 16:17:04 -316.475581 1.576845 BFGS: 138 16:17:04 -316.565446 1.618347 BFGS: 139 16:17:04 -316.656549 1.696101 BFGS: 140 16:17:05 -316.724811 1.348249 BFGS: 141 16:17:05 -316.788331 1.244663 BFGS: 142 16:17:05 -316.833177 1.768237 BFGS: 143 16:17:06 -316.882981 2.072756 BFGS: 144 16:17:06 -316.924026 1.697549 BFGS: 145 16:17:07 -316.949117 1.554872 BFGS: 146 16:17:07 -316.971210 1.555593 BFGS: 147 16:17:08 -317.009695 1.570243 BFGS: 148 16:17:08 -317.119051 3.098690 BFGS: 149 16:17:08 -317.257653 4.536277 BFGS: 150 16:17:09 -317.407501 5.951679 BFGS: 151 16:17:09 -317.554336 7.424314 BFGS: 152 16:17:10 -317.688330 9.002939 BFGS: 153 16:17:10 -317.812984 10.898641 BFGS: 154 16:17:10 -317.916561 12.906776 BFGS: 155 16:17:11 -318.014413 15.401578 BFGS: 156 16:17:11 -318.096475 17.723276 BFGS: 157 16:17:11 -318.191595 20.720797 BFGS: 158 16:17:12 -318.282500 23.312264 BFGS: 159 16:17:12 -318.387400 26.093371 BFGS: 160 16:17:13 -318.502334 28.878083 BFGS: 161 16:17:13 -318.615573 31.600613 BFGS: 162 16:17:13 -318.741702 34.604964 BFGS: 163 16:17:14 -318.868031 37.410892 BFGS: 164 16:17:14 -318.991688 40.274595 BFGS: 165 16:17:15 -319.133577 43.292702 BFGS: 166 16:17:15 -319.257287 46.159443 BFGS: 167 16:17:16 -319.410620 49.178324 BFGS: 168 16:17:16 -319.551418 52.165440 BFGS: 169 16:17:16 -319.711000 55.053628 BFGS: 170 16:17:17 -319.870027 58.144392 BFGS: 171 16:17:17 -320.036195 60.934263 BFGS: 172 16:17:17 -320.214343 63.988780 BFGS: 173 16:17:18 -320.379782 66.757941 BFGS: 174 16:17:18 -320.590189 69.676884 BFGS: 175 16:17:19 -320.747125 72.479356 BFGS: 176 16:17:19 -320.947496 75.170686 BFGS: 177 16:17:19 -321.125967 77.971437 BFGS: 178 16:17:20 -321.331115 80.596008 BFGS: 179 16:17:20 -321.516256 83.359639 BFGS: 180 16:17:21 -321.725495 85.916300 BFGS: 181 16:17:21 -321.902727 88.529589 BFGS: 182 16:17:22 -322.114042 91.014739 BFGS: 183 16:17:22 -322.267730 93.501884 BFGS: 184 16:17:23 -322.471798 96.129747 BFGS: 185 16:17:23 -322.588991 98.416316 BFGS: 186 16:17:24 -322.695769 100.566540 BFGS: 187 16:17:24 -322.729657 101.269987 BFGS: 188 16:17:24 -322.868665 102.996849 BFGS: 189 16:17:25 -323.097999 103.870628 BFGS: 190 16:17:25 -324.081733 104.384002 BFGS: 191 16:17:25 -325.914447 102.744411 BFGS: 192 16:17:25 -328.175699 99.321694 BFGS: 193 16:17:26 -331.720108 93.475681 BFGS: 194 16:17:26 -334.458533 87.565948 BFGS: 195 16:17:26 -337.287862 80.918745 BFGS: 196 16:17:27 -340.071935 74.335056 BFGS: 197 16:17:27 -343.236671 76.737272 BFGS: 198 16:17:27 -347.107772 77.288462 BFGS: 199 16:17:28 -351.890674 74.342562 BFGS: 200 16:17:28 -356.254154 68.581288 BFGS: 201 16:17:28 -360.188569 61.333176 BFGS: 202 16:17:29 -363.669328 53.465615 BFGS: 203 16:17:29 -366.662649 45.485435 BFGS: 204 16:17:30 -369.146896 37.631530 BFGS: 205 16:17:30 -371.124986 30.027628 BFGS: 206 16:17:30 -372.617055 22.783267 BFGS: 207 16:17:30 -373.653242 16.014040 BFGS: 208 16:17:30 -374.279631 10.678357 BFGS: 209 16:17:31 -374.563500 12.897107 BFGS: 210 16:17:31 -374.627216 13.594660 BFGS: 211 16:17:31 -374.676804 14.331618 BFGS: 212 16:17:31 -374.692358 14.417597 BFGS: 213 16:17:31 -374.709388 14.343598 BFGS: 214 16:17:32 -374.715586 14.249216 BFGS: 215 16:17:32 -374.719372 14.161531 BFGS: 216 16:17:32 -374.720799 14.142567 BFGS: 217 16:17:33 -374.721980 14.133393 BFGS: 218 16:17:33 -374.722406 14.140647 BFGS: 219 16:17:33 -374.724735 14.182953 BFGS: 220 16:17:34 -374.727819 14.222551 BFGS: 221 16:17:34 -374.735110 14.277000 BFGS: 222 16:17:35 -374.749972 14.330097 BFGS: 223 16:17:35 -374.786273 14.382504 BFGS: 224 16:17:35 -374.875433 14.413907 BFGS: 225 16:17:36 -375.101106 14.353091 BFGS: 226 16:17:36 -375.644813 13.908291 BFGS: 227 16:17:36 -376.600989 12.500557 BFGS: 228 16:17:36 -377.739070 10.470929 BFGS: 229 16:17:37 -379.095907 8.806471 BFGS: 230 16:17:37 -380.582358 7.470225 BFGS: 231 16:17:37 -382.033763 5.620284 BFGS: 232 16:17:38 -383.203920 2.891955 BFGS: 233 16:17:38 -383.543211 0.966265 BFGS: 234 16:17:38 -383.554836 0.235993 BFGS: 235 16:17:38 -383.555168 0.094902 BFGS: 236 16:17:38 -383.555574 0.022304 BFGS: 237 16:17:39 -383.555589 0.004812 BFGS: 238 16:17:39 -383.555590 0.000630 BFGS: 239 16:17:39 -383.555590 0.000235 BFGS: 240 16:17:39 -383.555590 0.000025 BFGS: 241 16:17:40 -383.555590 0.000010 BFGS: 242 16:17:40 -383.555590 0.000001 BFGS: 243 16:17:41 -383.555590 0.000000 BFGS: 244 16:17:41 -383.555590 0.000000 Minimization converged after 244 steps. Maximum force component: 1.3804611077725307e-08 eV/Angstrom Maximum stress component: 1.1255542792252948e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.12120776 0.3618985 0.58857691] [0.87879224 0.6381015 0.08857691] [0.1381015 0.62120776 0.83857691] [0.8618985 0.37879224 0.33857691] [0.37879224 0.8618985 0.66142309] [0.62120776 0.1381015 0.16142309] [0.3618985 0.12120776 0.41142309] [0.6381015 0.87879224 0.91142309] [0.11444058 0.11444058 0. ] [0.88555942 0.88555942 0.5 ] [0.38555942 0.61444058 0.25 ] [0.61444058 0.38555942 0.75 ]] cellpar = Cell([[3.2158962701586953, -1.3245384889071304e-35, 4.5446212568743226e-36], [1.167890581092922e-34, 3.215896270158693, 4.447020955164168e-17], [-5.753248367662781e-36, 9.684175791960055e-17, 3.8233467789302686]]) forces = [[-1.38046111e-08 2.69385541e-09 -4.24848851e-09] [ 1.38046111e-08 -2.69385541e-09 -4.24848851e-09] [-2.69385541e-09 -1.38046111e-08 -4.24848851e-09] [ 2.69385541e-09 1.38046111e-08 -4.24848851e-09] [ 1.38046111e-08 2.69385541e-09 4.24848851e-09] [-1.38046111e-08 -2.69385541e-09 4.24848851e-09] [ 2.69385541e-09 -1.38046111e-08 4.24848851e-09] [-2.69385541e-09 1.38046111e-08 4.24848851e-09] [ 6.52996525e-09 6.52996525e-09 9.02844032e-26] [-6.52996525e-09 -6.52996525e-09 -9.02738469e-26] [-6.52996525e-09 6.52996525e-09 9.02919435e-26] [ 6.52996525e-09 -6.52996525e-09 -9.02979756e-26]] stress = [-3.38567895e-10 -3.38567895e-10 -1.12555428e-09 1.34396833e-26 -1.28317151e-31 5.98543551e-49] energy per atom = -31.96296581684881 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.24374505 0.07839595 0.16640477] [0.28644073 0.28644073 0. ]] spacegroup = 92 cell = [[5.1391, 0, 0], [0, 5.1391, 0], [0, 0, 7.2027]] ========================================= Step Time Energy fmax BFGS: 0 16:17:44 -48.655908 23.275849 BFGS: 1 16:17:44 -55.438351 18.635193 BFGS: 2 16:17:44 -60.539202 23.414128 BFGS: 3 16:17:44 -66.895176 17.383653 BFGS: 4 16:17:44 -71.189493 13.670425 BFGS: 5 16:17:44 -74.272714 10.186274 BFGS: 6 16:17:44 -76.359570 6.844078 BFGS: 7 16:17:44 -77.595906 3.826176 BFGS: 8 16:17:44 -78.138192 3.205431 BFGS: 9 16:17:44 -78.465217 3.348882 BFGS: 10 16:17:45 -78.756244 3.579184 BFGS: 11 16:17:45 -79.037170 4.138901 BFGS: 12 16:17:45 -79.317071 4.599438 BFGS: 13 16:17:45 -79.601849 5.021756 BFGS: 14 16:17:45 -79.894246 5.406344 BFGS: 15 16:17:45 -80.196080 5.777446 BFGS: 16 16:17:45 -80.497790 6.136263 BFGS: 17 16:17:45 -80.800740 6.487709 BFGS: 18 16:17:45 -81.107279 6.830492 BFGS: 19 16:17:45 -81.419409 7.164476 BFGS: 20 16:17:45 -81.739390 7.493444 BFGS: 21 16:17:45 -82.070840 7.809388 BFGS: 22 16:17:46 -82.413225 8.119265 BFGS: 23 16:17:46 -82.769040 8.422588 BFGS: 24 16:17:46 -83.140737 8.719522 BFGS: 25 16:17:46 -83.530951 9.010374 BFGS: 26 16:17:46 -83.942612 9.295447 BFGS: 27 16:17:46 -84.379465 9.577862 BFGS: 28 16:17:46 -84.846219 9.851085 BFGS: 29 16:17:46 -85.346926 10.120115 BFGS: 30 16:17:46 -85.886161 10.382770 BFGS: 31 16:17:46 -86.469324 10.641750 BFGS: 32 16:17:46 -87.103962 10.896373 BFGS: 33 16:17:46 -87.799746 11.149291 BFGS: 34 16:17:47 -88.569421 11.397562 BFGS: 35 16:17:47 -89.427380 11.642327 BFGS: 36 16:17:47 -90.396147 11.905495 BFGS: 37 16:17:47 -91.506427 12.146093 BFGS: 38 16:17:47 -92.805840 12.388713 BFGS: 39 16:17:47 -94.368083 12.635197 BFGS: 40 16:17:47 -96.313867 12.894741 BFGS: 41 16:17:47 -98.826930 13.181154 BFGS: 42 16:17:48 -102.198008 13.473612 BFGS: 43 16:17:48 -106.448714 13.765964 BFGS: 44 16:17:48 -111.414299 14.043213 BFGS: 45 16:17:48 -116.664155 14.212882 BFGS: 46 16:17:48 -120.815604 14.164607 BFGS: 47 16:17:48 -122.195054 14.341907 BFGS: 48 16:17:48 -123.565447 14.543995 BFGS: 49 16:17:49 -125.380518 15.556891 BFGS: 50 16:17:49 -127.023723 16.070651 BFGS: 51 16:17:49 -128.675931 16.397662 BFGS: 52 16:17:49 -130.484180 16.762743 BFGS: 53 16:17:49 -132.372864 17.129550 BFGS: 54 16:17:50 -134.351637 17.485704 BFGS: 55 16:17:50 -136.409070 17.830435 BFGS: 56 16:17:50 -138.542213 18.166571 BFGS: 57 16:17:50 -140.735973 18.507494 BFGS: 58 16:17:50 -142.969831 18.805294 BFGS: 59 16:17:50 -145.224542 19.087370 BFGS: 60 16:17:50 -147.463281 19.313229 BFGS: 61 16:17:50 -149.660247 19.499169 BFGS: 62 16:17:51 -151.774423 19.649508 BFGS: 63 16:17:51 -153.695944 19.803071 BFGS: 64 16:17:51 -155.848570 19.955666 BFGS: 65 16:17:51 -157.740069 19.980560 BFGS: 66 16:17:51 -159.632200 20.054712 BFGS: 67 16:17:52 -161.408200 20.101393 BFGS: 68 16:17:52 -163.139434 20.148863 BFGS: 69 16:17:52 -164.809321 20.209325 BFGS: 70 16:17:52 -166.444667 20.265697 BFGS: 71 16:17:52 -168.042466 20.370545 BFGS: 72 16:17:53 -169.616940 20.492732 BFGS: 73 16:17:53 -171.161906 20.588006 BFGS: 74 16:17:53 -172.697806 20.704240 BFGS: 75 16:17:53 -174.217450 20.831017 BFGS: 76 16:17:54 -175.734702 20.950201 BFGS: 77 16:17:54 -177.234408 21.121254 BFGS: 78 16:17:54 -178.723341 21.343418 BFGS: 79 16:17:54 -180.182755 21.610726 BFGS: 80 16:17:55 -181.645587 21.931960 BFGS: 81 16:17:55 -183.078004 22.302988 BFGS: 82 16:17:55 -184.569623 22.771152 BFGS: 83 16:17:55 -186.009664 23.189165 BFGS: 84 16:17:56 -187.672444 23.864886 BFGS: 85 16:17:56 -189.529627 24.755148 BFGS: 86 16:17:56 -191.213003 25.285405 BFGS: 87 16:17:56 -192.962814 25.869254 BFGS: 88 16:17:56 -194.793850 26.489680 BFGS: 89 16:17:57 -196.712374 27.091894 BFGS: 90 16:17:57 -198.718479 27.663492 BFGS: 91 16:17:57 -200.807036 28.143077 BFGS: 92 16:17:57 -202.966242 28.473992 BFGS: 93 16:17:58 -205.176292 28.575352 BFGS: 94 16:17:58 -207.416606 28.351745 BFGS: 95 16:17:58 -209.677452 27.710252 BFGS: 96 16:17:58 -211.948313 26.491136 BFGS: 97 16:17:58 -214.259097 24.603079 BFGS: 98 16:17:59 -216.689664 22.025301 BFGS: 99 16:17:59 -218.685572 19.718661 BFGS: 100 16:17:59 -220.411614 17.862932 BFGS: 101 16:17:59 -222.042187 18.487312 BFGS: 102 16:17:59 -223.665784 20.063378 BFGS: 103 16:17:59 -225.317090 21.562135 BFGS: 104 16:17:59 -226.662261 23.082209 BFGS: 105 16:18:00 -230.095010 21.453121 BFGS: 106 16:18:00 -233.467235 19.980632 BFGS: 107 16:18:00 -236.648700 23.451917 BFGS: 108 16:18:00 -239.570399 26.583531 BFGS: 109 16:18:01 -242.213388 29.232443 BFGS: 110 16:18:01 -244.626532 31.279378 BFGS: 111 16:18:01 -246.788091 32.596520 BFGS: 112 16:18:01 -248.686006 33.247678 BFGS: 113 16:18:02 -250.510444 33.537815 BFGS: 114 16:18:02 -252.328666 33.486733 BFGS: 115 16:18:02 -254.215199 33.207049 BFGS: 116 16:18:03 -256.220349 32.789124 BFGS: 117 16:18:03 -258.369651 32.269008 BFGS: 118 16:18:03 -260.674379 31.664671 BFGS: 119 16:18:04 -263.133833 30.985893 BFGS: 120 16:18:04 -265.744503 30.254197 BFGS: 121 16:18:04 -268.498315 29.474742 BFGS: 122 16:18:04 -271.383082 28.649033 BFGS: 123 16:18:05 -274.382764 27.776101 BFGS: 124 16:18:05 -277.479548 27.912826 BFGS: 125 16:18:05 -280.645722 27.883792 BFGS: 126 16:18:05 -283.849063 27.658622 BFGS: 127 16:18:06 -287.047996 27.207465 BFGS: 128 16:18:06 -290.204961 26.486895 BFGS: 129 16:18:06 -293.276202 25.423191 BFGS: 130 16:18:07 -296.214440 23.992803 BFGS: 131 16:18:07 -298.971493 22.106022 BFGS: 132 16:18:07 -301.499054 19.696585 BFGS: 133 16:18:08 -303.759519 16.767211 BFGS: 134 16:18:08 -305.721625 13.180316 BFGS: 135 16:18:08 -307.387396 9.707641 BFGS: 136 16:18:09 -308.804044 6.902475 BFGS: 137 16:18:09 -310.084657 5.088133 BFGS: 138 16:18:09 -311.419009 6.574477 BFGS: 139 16:18:10 -312.839988 11.605682 BFGS: 140 16:18:10 -314.081466 14.665688 BFGS: 141 16:18:10 -315.180791 14.451718 BFGS: 142 16:18:11 -316.330396 8.526343 BFGS: 143 16:18:11 -316.868599 3.565132 BFGS: 144 16:18:11 -316.921981 3.569481 BFGS: 145 16:18:11 -316.968291 3.610941 BFGS: 146 16:18:12 -317.020893 3.761653 BFGS: 147 16:18:12 -317.053767 3.976110 BFGS: 148 16:18:12 -317.069132 4.188379 BFGS: 149 16:18:13 -317.076429 4.293577 BFGS: 150 16:18:13 -317.079615 4.346802 BFGS: 151 16:18:13 -317.081022 4.383375 BFGS: 152 16:18:14 -317.081675 4.426909 BFGS: 153 16:18:14 -317.082085 4.483778 BFGS: 154 16:18:14 -317.082281 4.516195 BFGS: 155 16:18:15 -317.082461 4.558310 BFGS: 156 16:18:15 -317.082516 4.567041 BFGS: 157 16:18:15 -317.082546 4.573054 BFGS: 158 16:18:16 -317.082548 4.572102 BFGS: 159 16:18:16 -317.082563 4.565744 BFGS: 160 16:18:16 -317.082578 4.561447 BFGS: 161 16:18:17 -317.082642 4.550551 BFGS: 162 16:18:17 -317.082788 4.535301 BFGS: 163 16:18:17 -317.083191 4.509113 BFGS: 164 16:18:18 -317.084226 4.467661 BFGS: 165 16:18:18 -317.086956 4.401408 BFGS: 166 16:18:18 -317.094047 4.319438 BFGS: 167 16:18:18 -317.112367 4.152487 BFGS: 168 16:18:19 -317.158290 3.858110 BFGS: 169 16:18:19 -317.265382 3.526948 BFGS: 170 16:18:19 -317.468919 3.476902 BFGS: 171 16:18:20 -317.699696 3.350861 BFGS: 172 16:18:20 -317.818579 3.805749 BFGS: 173 16:18:20 -317.855096 4.094791 BFGS: 174 16:18:21 -317.858770 4.157408 BFGS: 175 16:18:21 -317.859605 4.177025 BFGS: 176 16:18:21 -317.862837 4.267293 BFGS: 177 16:18:22 -317.866486 4.331956 BFGS: 178 16:18:22 -317.881196 4.510123 BFGS: 179 16:18:22 -317.915182 4.791044 BFGS: 180 16:18:22 -318.013417 5.378922 BFGS: 181 16:18:23 -318.144366 5.917441 BFGS: 182 16:18:23 -318.292025 6.447236 BFGS: 183 16:18:23 -318.448619 6.919844 BFGS: 184 16:18:24 -318.610640 7.381481 BFGS: 185 16:18:24 -318.775661 7.845516 BFGS: 186 16:18:24 -318.981495 8.347218 BFGS: 187 16:18:24 -319.213231 8.746179 BFGS: 188 16:18:24 -319.498102 9.134132 BFGS: 189 16:18:25 -319.815088 9.433685 BFGS: 190 16:18:25 -320.179630 9.727064 BFGS: 191 16:18:25 -320.568118 9.958505 BFGS: 192 16:18:25 -320.999451 10.200840 BFGS: 193 16:18:26 -321.445584 10.366880 BFGS: 194 16:18:26 -321.938080 10.605019 BFGS: 195 16:18:26 -322.421941 10.635441 BFGS: 196 16:18:26 -322.793459 10.316847 BFGS: 197 16:18:27 -323.360559 10.531228 BFGS: 198 16:18:27 -323.945928 10.672632 BFGS: 199 16:18:27 -324.550459 10.833880 BFGS: 200 16:18:28 -325.177983 10.979944 BFGS: 201 16:18:28 -325.825675 11.125838 BFGS: 202 16:18:28 -326.496709 11.284476 BFGS: 203 16:18:29 -327.190284 11.423031 BFGS: 204 16:18:29 -327.909243 11.565052 BFGS: 205 16:18:29 -328.653512 11.727946 BFGS: 206 16:18:29 -329.424053 11.870508 BFGS: 207 16:18:30 -330.224702 12.046611 BFGS: 208 16:18:30 -331.053159 12.204528 BFGS: 209 16:18:30 -331.915366 12.381657 BFGS: 210 16:18:31 -332.811187 12.550877 BFGS: 211 16:18:31 -333.741342 12.758669 BFGS: 212 16:18:31 -334.709963 12.931605 BFGS: 213 16:18:31 -335.717216 13.182629 BFGS: 214 16:18:32 -336.764037 13.293049 BFGS: 215 16:18:32 -337.853694 13.765159 BFGS: 216 16:18:32 -338.831719 14.756709 BFGS: 217 16:18:33 -340.032299 14.736265 BFGS: 218 16:18:33 -341.260079 15.075461 BFGS: 219 16:18:33 -342.545786 15.162344 BFGS: 220 16:18:34 -343.876219 15.529133 BFGS: 221 16:18:34 -345.262274 15.527292 BFGS: 222 16:18:35 -346.629100 16.490130 BFGS: 223 16:18:35 -348.013462 17.188536 BFGS: 224 16:18:35 -349.190756 18.313666 BFGS: 225 16:18:36 -351.007942 17.281068 BFGS: 226 16:18:36 -352.677903 16.832071 BFGS: 227 16:18:36 -354.341066 16.423961 BFGS: 228 16:18:37 -356.001995 16.005570 BFGS: 229 16:18:37 -357.648053 15.569774 BFGS: 230 16:18:37 -359.278744 15.119864 BFGS: 231 16:18:37 -360.890792 14.667668 BFGS: 232 16:18:38 -362.485580 14.179025 BFGS: 233 16:18:38 -364.049924 13.711517 BFGS: 234 16:18:38 -365.585334 14.191775 BFGS: 235 16:18:39 -367.085398 15.841101 BFGS: 236 16:18:39 -368.551476 17.419344 BFGS: 237 16:18:39 -369.970417 18.889557 BFGS: 238 16:18:39 -371.347300 20.281216 BFGS: 239 16:18:40 -372.680032 21.568908 BFGS: 240 16:18:40 -373.962321 22.753778 BFGS: 241 16:18:41 -375.190192 23.827447 BFGS: 242 16:18:41 -376.367350 24.782458 BFGS: 243 16:18:41 -377.489205 25.620057 BFGS: 244 16:18:42 -378.555816 26.332064 BFGS: 245 16:18:42 -379.560005 26.913967 BFGS: 246 16:18:42 -380.514829 27.388423 BFGS: 247 16:18:42 -381.412654 27.731852 BFGS: 248 16:18:43 -382.254794 27.944022 BFGS: 249 16:18:43 -383.040424 28.026419 BFGS: 250 16:18:43 -383.774214 27.968256 BFGS: 251 16:18:44 -384.450526 27.773704 BFGS: 252 16:18:44 -385.075659 27.445898 BFGS: 253 16:18:44 -385.649032 26.966385 BFGS: 254 16:18:45 -386.170603 26.347054 BFGS: 255 16:18:45 -386.643140 25.557784 BFGS: 256 16:18:45 -387.064741 24.585079 BFGS: 257 16:18:46 -387.438429 23.405281 BFGS: 258 16:18:46 -387.765191 21.990769 BFGS: 259 16:18:46 -388.052941 20.238562 BFGS: 260 16:18:47 -388.310963 18.004763 BFGS: 261 16:18:47 -388.561167 14.881774 BFGS: 262 16:18:47 -388.777955 12.648575 BFGS: 263 16:18:48 -389.145504 9.268177 BFGS: 264 16:18:48 -389.321669 8.103897 BFGS: 265 16:18:48 -389.476621 7.477306 BFGS: 266 16:18:48 -389.642237 6.888808 BFGS: 267 16:18:49 -389.817763 6.128804 BFGS: 268 16:18:49 -390.018986 4.815966 BFGS: 269 16:18:49 -390.232472 2.448812 BFGS: 270 16:18:49 -390.342561 0.919316 BFGS: 271 16:18:49 -390.387544 0.286299 BFGS: 272 16:18:49 -390.390356 0.218426 BFGS: 273 16:18:49 -390.390620 0.009862 BFGS: 274 16:18:50 -390.390621 0.001898 BFGS: 275 16:18:50 -390.390621 0.000388 BFGS: 276 16:18:50 -390.390621 0.000084 BFGS: 277 16:18:50 -390.390621 0.000012 BFGS: 278 16:18:50 -390.390621 0.000000 BFGS: 279 16:18:50 -390.390621 0.000000 BFGS: 280 16:18:50 -390.390621 0.000000 BFGS: 281 16:18:50 -390.390621 0.000000 BFGS: 282 16:18:50 -390.390621 0.000000 Minimization converged after 282 steps. Maximum force component: 6.056732934207028e-09 eV/Angstrom Maximum stress component: 4.044576460279948e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 4.16564579e-01] [7.50000000e-01 7.50000000e-01 9.16564579e-01] [2.50000000e-01 7.50000000e-01 6.66564579e-01] [7.50000000e-01 2.50000000e-01 1.66564579e-01] [2.50000000e-01 7.50000000e-01 8.33435421e-01] [7.50000000e-01 2.50000000e-01 3.33435421e-01] [2.50000000e-01 2.50000000e-01 5.83435421e-01] [7.50000000e-01 7.50000000e-01 8.34354206e-02] [2.50000000e-01 2.50000000e-01 4.53498061e-32] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01]] cellpar = Cell([[2.2564170317112584, 1.3217043900522723e-35, 2.3859026959905192e-36], [-1.0255370065444954e-35, 2.25641703171128, -1.6913145994409607e-16], [6.483453405146505e-36, -3.949683823726759e-16, 7.7462210365752115]]) forces = [[-1.80457076e-09 -1.25170538e-09 6.05673293e-09] [ 1.80457076e-09 1.25170538e-09 6.05673293e-09] [ 1.25170538e-09 -1.80457076e-09 6.05673293e-09] [-1.25170538e-09 1.80457076e-09 6.05673293e-09] [ 1.80457076e-09 -1.25170538e-09 -6.05673293e-09] [-1.80457076e-09 1.25170538e-09 -6.05673293e-09] [-1.25170538e-09 -1.80457076e-09 -6.05673293e-09] [ 1.25170538e-09 1.80457076e-09 -6.05673293e-09] [-4.30900760e-10 -4.30900760e-10 3.23962662e-26] [ 4.30900760e-10 4.30900760e-10 -3.21029531e-26] [ 4.30900760e-10 -4.30900760e-10 3.20540676e-26] [-4.30900760e-10 4.30900760e-10 -3.22007241e-26]] stress = [-2.99801552e-10 -2.99801552e-10 -4.04457646e-10 3.18002142e-25 -7.22122973e-31 5.50455104e-46] energy per atom = -32.532551727108746 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tP12_92_b_a, while relaxed is A2B_tI12_141_e_a. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.