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 12:18:55 -53.146702 21.235227 BFGS: 1 12:18:55 -62.087798 16.917314 BFGS: 2 12:18:56 -66.560091 20.675588 BFGS: 3 12:18:56 -72.500257 13.819467 BFGS: 4 12:18:56 -76.200884 10.175671 BFGS: 5 12:18:56 -78.625548 6.927687 BFGS: 6 12:18:56 -80.093525 3.889698 BFGS: 7 12:18:56 -80.845168 3.130240 BFGS: 8 12:18:57 -81.245401 3.970844 BFGS: 9 12:18:57 -81.605362 4.525066 BFGS: 10 12:18:57 -81.967949 4.944979 BFGS: 11 12:18:57 -82.338683 5.299354 BFGS: 12 12:18:57 -82.717115 5.619856 BFGS: 13 12:18:58 -83.100939 5.932408 BFGS: 14 12:18:58 -83.495512 6.227163 BFGS: 15 12:18:58 -83.905691 6.503900 BFGS: 16 12:18:58 -84.334017 6.766359 BFGS: 17 12:18:58 -84.783217 7.015774 BFGS: 18 12:18:59 -85.255179 7.253696 BFGS: 19 12:18:59 -85.751186 7.484739 BFGS: 20 12:18:59 -86.273150 7.704412 BFGS: 21 12:18:59 -86.820484 7.917502 BFGS: 22 12:18:59 -87.394189 8.146909 BFGS: 23 12:19:00 -87.996083 8.350783 BFGS: 24 12:19:00 -88.624450 8.551948 BFGS: 25 12:19:00 -89.280512 8.761188 BFGS: 26 12:19:00 -89.964095 8.960008 BFGS: 27 12:19:01 -90.675668 9.166749 BFGS: 28 12:19:01 -91.415947 9.372389 BFGS: 29 12:19:01 -92.185775 9.584148 BFGS: 30 12:19:01 -92.986083 9.797658 BFGS: 31 12:19:02 -93.816660 10.008561 BFGS: 32 12:19:02 -94.677848 10.222377 BFGS: 33 12:19:02 -95.570830 10.450890 BFGS: 34 12:19:03 -96.498025 10.665383 BFGS: 35 12:19:03 -97.457013 10.892802 BFGS: 36 12:19:04 -98.448431 11.121822 BFGS: 37 12:19:04 -99.473196 11.348753 BFGS: 38 12:19:04 -100.531903 11.588934 BFGS: 39 12:19:05 -101.626214 11.831999 BFGS: 40 12:19:05 -102.756757 12.078450 BFGS: 41 12:19:05 -103.924361 12.333573 BFGS: 42 12:19:06 -105.128830 12.587603 BFGS: 43 12:19:06 -106.371558 12.854765 BFGS: 44 12:19:07 -107.653931 13.131721 BFGS: 45 12:19:07 -108.975919 13.404775 BFGS: 46 12:19:07 -110.339746 13.702412 BFGS: 47 12:19:08 -111.747450 13.989313 BFGS: 48 12:19:08 -113.198014 14.283039 BFGS: 49 12:19:09 -114.692753 14.597388 BFGS: 50 12:19:09 -116.235627 14.914850 BFGS: 51 12:19:09 -117.825623 15.237402 BFGS: 52 12:19:10 -119.465372 15.569487 BFGS: 53 12:19:10 -121.155442 15.920008 BFGS: 54 12:19:11 -122.896517 16.267178 BFGS: 55 12:19:11 -124.689403 16.612500 BFGS: 56 12:19:12 -126.537199 16.966048 BFGS: 57 12:19:12 -128.442271 17.332401 BFGS: 58 12:19:12 -130.405240 17.713563 BFGS: 59 12:19:13 -132.424603 18.081975 BFGS: 60 12:19:13 -134.501776 18.455133 BFGS: 61 12:19:14 -136.639669 18.830161 BFGS: 62 12:19:14 -138.836795 19.206725 BFGS: 63 12:19:15 -141.096244 19.590607 BFGS: 64 12:19:15 -143.417197 19.973742 BFGS: 65 12:19:16 -145.800776 20.353539 BFGS: 66 12:19:16 -148.245525 20.715649 BFGS: 67 12:19:16 -150.754340 21.099338 BFGS: 68 12:19:17 -153.325997 21.458414 BFGS: 69 12:19:17 -155.960390 21.779141 BFGS: 70 12:19:18 -158.658192 22.090824 BFGS: 71 12:19:18 -161.420310 22.380455 BFGS: 72 12:19:19 -164.248302 22.641508 BFGS: 73 12:19:19 -167.147178 22.862955 BFGS: 74 12:19:19 -170.121736 23.036421 BFGS: 75 12:19:20 -173.188623 23.194544 BFGS: 76 12:19:20 -176.370950 23.323971 BFGS: 77 12:19:21 -179.713498 23.433712 BFGS: 78 12:19:21 -182.937790 23.565062 BFGS: 79 12:19:21 -186.036112 23.687440 BFGS: 80 12:19:22 -189.179097 23.801928 BFGS: 81 12:19:22 -192.478127 23.885447 BFGS: 82 12:19:22 -195.972676 23.931572 BFGS: 83 12:19:23 -199.706328 23.878215 BFGS: 84 12:19:23 -203.470442 23.587901 BFGS: 85 12:19:24 -206.276615 22.621037 BFGS: 86 12:19:24 -209.996360 22.612785 BFGS: 87 12:19:25 -213.659057 22.808676 BFGS: 88 12:19:25 -217.473854 22.998082 BFGS: 89 12:19:25 -221.406310 23.184704 BFGS: 90 12:19:26 -225.414033 23.365435 BFGS: 91 12:19:26 -229.432481 23.498461 BFGS: 92 12:19:27 -233.359299 23.501088 BFGS: 93 12:19:27 -237.018510 23.425838 BFGS: 94 12:19:27 -240.123783 23.273534 BFGS: 95 12:19:28 -244.776781 23.275519 BFGS: 96 12:19:28 -247.939681 23.425478 BFGS: 97 12:19:29 -251.036961 23.592156 BFGS: 98 12:19:29 -254.092020 23.732618 BFGS: 99 12:19:30 -257.122824 23.872773 BFGS: 100 12:19:30 -260.127474 23.934015 BFGS: 101 12:19:31 -263.117710 23.926687 BFGS: 102 12:19:31 -266.081216 23.840698 BFGS: 103 12:19:32 -269.009385 23.628391 BFGS: 104 12:19:32 -271.877454 23.245363 BFGS: 105 12:19:33 -274.653479 22.538401 BFGS: 106 12:19:33 -277.269572 21.466598 BFGS: 107 12:19:34 -279.673262 19.907916 BFGS: 108 12:19:34 -281.778008 17.834870 BFGS: 109 12:19:35 -283.579022 16.081424 BFGS: 110 12:19:35 -285.045957 15.980357 BFGS: 111 12:19:36 -286.307312 15.292619 BFGS: 112 12:19:37 -287.324958 14.490731 BFGS: 113 12:19:37 -288.330270 12.899515 BFGS: 114 12:19:38 -289.275636 11.395574 BFGS: 115 12:19:38 -290.370662 9.531025 BFGS: 116 12:19:39 -291.589508 7.712478 BFGS: 117 12:19:40 -293.250121 8.201685 BFGS: 118 12:19:40 -294.961998 8.324458 BFGS: 119 12:19:41 -296.926935 7.989275 BFGS: 120 12:19:42 -299.101984 7.435286 BFGS: 121 12:19:42 -301.390841 6.845151 BFGS: 122 12:19:43 -303.725992 6.296524 BFGS: 123 12:19:43 -306.039809 5.836299 BFGS: 124 12:19:44 -308.282150 5.445880 BFGS: 125 12:19:45 -310.384985 5.085822 BFGS: 126 12:19:45 -312.259656 4.747637 BFGS: 127 12:19:46 -313.799834 4.382954 BFGS: 128 12:19:47 -314.891416 4.988242 BFGS: 129 12:19:47 -315.439226 5.942113 BFGS: 130 12:19:48 -315.548346 5.547790 BFGS: 131 12:19:49 -315.659752 4.540048 BFGS: 132 12:19:49 -315.856133 2.847931 BFGS: 133 12:19:50 -316.025807 2.118929 BFGS: 134 12:19:50 -316.177037 1.967497 BFGS: 135 12:19:51 -316.308002 1.784176 BFGS: 136 12:19:52 -316.412952 1.637862 BFGS: 137 12:19:52 -316.475581 1.576845 BFGS: 138 12:19:53 -316.565446 1.618347 BFGS: 139 12:19:54 -316.656549 1.696101 BFGS: 140 12:19:54 -316.724811 1.348249 BFGS: 141 12:19:55 -316.788331 1.244663 BFGS: 142 12:19:56 -316.833177 1.768237 BFGS: 143 12:19:56 -316.882981 2.072756 BFGS: 144 12:19:57 -316.924026 1.697549 BFGS: 145 12:19:57 -316.949117 1.554872 BFGS: 146 12:19:58 -316.971210 1.555593 BFGS: 147 12:19:59 -317.009695 1.570243 BFGS: 148 12:19:59 -317.119051 3.098690 BFGS: 149 12:20:00 -317.257653 4.536276 BFGS: 150 12:20:01 -317.407501 5.951679 BFGS: 151 12:20:01 -317.554335 7.424314 BFGS: 152 12:20:02 -317.688330 9.002939 BFGS: 153 12:20:03 -317.812983 10.898641 BFGS: 154 12:20:03 -317.916561 12.906776 BFGS: 155 12:20:04 -318.014413 15.401578 BFGS: 156 12:20:05 -318.096475 17.723277 BFGS: 157 12:20:05 -318.191595 20.720797 BFGS: 158 12:20:06 -318.282500 23.312264 BFGS: 159 12:20:07 -318.387401 26.093371 BFGS: 160 12:20:07 -318.502335 28.878083 BFGS: 161 12:20:08 -318.615574 31.600612 BFGS: 162 12:20:09 -318.741704 34.604962 BFGS: 163 12:20:09 -318.868033 37.410890 BFGS: 164 12:20:10 -318.991689 40.274586 BFGS: 165 12:20:11 -319.133580 43.292704 BFGS: 166 12:20:11 -319.257290 46.159448 BFGS: 167 12:20:12 -319.410622 49.178306 BFGS: 168 12:20:13 -319.551422 52.165418 BFGS: 169 12:20:13 -319.711005 55.053591 BFGS: 170 12:20:14 -319.870036 58.144343 BFGS: 171 12:20:15 -320.036209 60.934202 BFGS: 172 12:20:15 -320.214367 63.988676 BFGS: 173 12:20:16 -320.379817 66.757834 BFGS: 174 12:20:17 -320.590246 69.676709 BFGS: 175 12:20:17 -320.747205 72.479163 BFGS: 176 12:20:18 -320.947605 75.170459 BFGS: 177 12:20:19 -321.126122 77.971126 BFGS: 178 12:20:19 -321.331323 80.595644 BFGS: 179 12:20:20 -321.516532 83.359168 BFGS: 180 12:20:21 -321.725855 85.915704 BFGS: 181 12:20:21 -321.903179 88.528891 BFGS: 182 12:20:22 -322.114614 91.013835 BFGS: 183 12:20:23 -322.268431 93.500883 BFGS: 184 12:20:23 -322.472689 96.128433 BFGS: 185 12:20:24 -322.590035 98.414740 BFGS: 186 12:20:25 -322.697091 100.569343 BFGS: 187 12:20:25 -322.731075 101.270435 BFGS: 188 12:20:26 -322.871831 103.006259 BFGS: 189 12:20:27 -323.103963 103.881796 BFGS: 190 12:20:28 -324.095068 104.378855 BFGS: 191 12:20:28 -325.937588 102.715927 BFGS: 192 12:20:29 -328.218160 99.261343 BFGS: 193 12:20:30 -331.784032 93.378329 BFGS: 194 12:20:30 -334.532407 87.446784 BFGS: 195 12:20:31 -337.370309 80.781229 BFGS: 196 12:20:32 -340.165028 74.182201 BFGS: 197 12:20:32 -343.322288 76.540738 BFGS: 198 12:20:33 -347.142722 77.137551 BFGS: 199 12:20:34 -351.810191 74.450539 BFGS: 200 12:20:34 -356.120277 69.010305 BFGS: 201 12:20:35 -360.021385 62.082577 BFGS: 202 12:20:35 -363.494629 54.496836 BFGS: 203 12:20:36 -366.509278 46.732436 BFGS: 204 12:20:37 -369.042619 39.073114 BFGS: 205 12:20:37 -371.092303 31.588021 BFGS: 206 12:20:38 -372.674637 24.423589 BFGS: 207 12:20:39 -373.812858 17.684885 BFGS: 208 12:20:39 -374.544658 11.441948 BFGS: 209 12:20:40 -374.922534 12.358870 BFGS: 210 12:20:40 -375.025896 13.771014 BFGS: 211 12:20:41 -375.067549 14.199956 BFGS: 212 12:20:42 -375.107787 14.652122 BFGS: 213 12:20:42 -375.121758 14.668903 BFGS: 214 12:20:43 -375.133452 14.542722 BFGS: 215 12:20:43 -375.137673 14.453317 BFGS: 216 12:20:44 -375.140146 14.376345 BFGS: 217 12:20:45 -375.141026 14.362396 BFGS: 218 12:20:45 -375.142038 14.354408 BFGS: 219 12:20:46 -375.142519 14.361049 BFGS: 220 12:20:46 -375.144189 14.389295 BFGS: 221 12:20:47 -375.146254 14.415371 BFGS: 222 12:20:48 -375.151106 14.451657 BFGS: 223 12:20:48 -375.161677 14.491600 BFGS: 224 12:20:49 -375.188834 14.538167 BFGS: 225 12:20:50 -375.257709 14.577823 BFGS: 226 12:20:50 -375.435023 14.556678 BFGS: 227 12:20:51 -375.873377 14.252007 BFGS: 228 12:20:51 -376.638580 13.291726 BFGS: 229 12:20:52 -377.622822 11.596992 BFGS: 230 12:20:53 -378.801261 9.410479 BFGS: 231 12:20:53 -380.161827 7.521306 BFGS: 232 12:20:54 -381.627557 5.914575 BFGS: 233 12:20:54 -383.027267 3.330430 BFGS: 234 12:20:55 -383.533577 1.280106 BFGS: 235 12:20:55 -383.553983 0.288025 BFGS: 236 12:20:56 -383.555496 0.076237 BFGS: 237 12:20:57 -383.555525 0.051564 BFGS: 238 12:20:57 -383.555587 0.017598 BFGS: 239 12:20:58 -383.555590 0.005539 BFGS: 240 12:20:58 -383.555590 0.000819 BFGS: 241 12:20:59 -383.555590 0.000085 BFGS: 242 12:20:59 -383.555590 0.000008 BFGS: 243 12:21:00 -383.555590 0.000002 BFGS: 244 12:21:01 -383.555590 0.000001 BFGS: 245 12:21:01 -383.555590 0.000000 BFGS: 246 12:21:02 -383.555590 0.000000 BFGS: 247 12:21:02 -383.555590 0.000000 BFGS: 248 12:21:03 -383.555590 0.000000 BFGS: 249 12:21:04 -383.555590 0.000000 Minimization converged after 249 steps. Maximum force component: 5.431049311923545e-09 eV/Angstrom Maximum stress component: 4.817984265118152e-10 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([[3.215896270148937, 3.288587382550821e-36, -9.285407796511924e-36], [2.9295152807398105e-35, 3.2158962701489364, -8.875170145298833e-17], [1.1748176364085516e-35, -1.623991701961698e-16, 3.8233467789708007]]) forces = [[-4.42802647e-09 4.45734371e-09 1.43748012e-09] [ 4.42802647e-09 -4.45734371e-09 1.43748012e-09] [-4.45734371e-09 -4.42802647e-09 1.43748012e-09] [ 4.45734371e-09 4.42802647e-09 1.43748012e-09] [ 4.42802647e-09 4.45734371e-09 -1.43748012e-09] [-4.42802647e-09 -4.45734371e-09 -1.43748012e-09] [ 4.45734371e-09 -4.42802647e-09 -1.43748012e-09] [-4.45734371e-09 4.42802647e-09 -1.43748012e-09] [ 5.43104931e-09 5.43104931e-09 -1.49868491e-25] [-5.43104931e-09 -5.43104931e-09 1.49885079e-25] [-5.43104931e-09 5.43104931e-09 -1.49886587e-25] [ 5.43104931e-09 -5.43104931e-09 1.49894881e-25]] stress = [-4.81798427e-10 -4.81798427e-10 -2.25169468e-10 -2.38573224e-26 -2.56634301e-31 -5.54097364e-49] energy per atom = -31.962965816848854 =============================================== ==== 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 12:21:11 -48.655908 23.275849 BFGS: 1 12:21:11 -55.438351 18.635193 BFGS: 2 12:21:12 -60.539202 23.414128 BFGS: 3 12:21:12 -66.895176 17.383653 BFGS: 4 12:21:12 -71.189493 13.670425 BFGS: 5 12:21:12 -74.272714 10.186274 BFGS: 6 12:21:12 -76.359570 6.844078 BFGS: 7 12:21:12 -77.595906 3.826176 BFGS: 8 12:21:12 -78.138192 3.205431 BFGS: 9 12:21:13 -78.465217 3.348882 BFGS: 10 12:21:13 -78.756244 3.579184 BFGS: 11 12:21:13 -79.037170 4.138901 BFGS: 12 12:21:13 -79.317071 4.599438 BFGS: 13 12:21:13 -79.601849 5.021756 BFGS: 14 12:21:14 -79.894246 5.406344 BFGS: 15 12:21:14 -80.196080 5.777446 BFGS: 16 12:21:14 -80.497790 6.136263 BFGS: 17 12:21:14 -80.800740 6.487709 BFGS: 18 12:21:14 -81.107279 6.830492 BFGS: 19 12:21:14 -81.419409 7.164476 BFGS: 20 12:21:15 -81.739390 7.493444 BFGS: 21 12:21:15 -82.070840 7.809388 BFGS: 22 12:21:15 -82.413225 8.119265 BFGS: 23 12:21:15 -82.769040 8.422588 BFGS: 24 12:21:15 -83.140737 8.719522 BFGS: 25 12:21:16 -83.530951 9.010374 BFGS: 26 12:21:16 -83.942612 9.295447 BFGS: 27 12:21:16 -84.379465 9.577862 BFGS: 28 12:21:16 -84.846219 9.851085 BFGS: 29 12:21:17 -85.346926 10.120115 BFGS: 30 12:21:17 -85.886161 10.382770 BFGS: 31 12:21:17 -86.469324 10.641750 BFGS: 32 12:21:17 -87.103962 10.896373 BFGS: 33 12:21:17 -87.799746 11.149291 BFGS: 34 12:21:18 -88.569421 11.397562 BFGS: 35 12:21:18 -89.427380 11.642327 BFGS: 36 12:21:18 -90.396147 11.905495 BFGS: 37 12:21:18 -91.506427 12.146093 BFGS: 38 12:21:19 -92.805840 12.388713 BFGS: 39 12:21:19 -94.368083 12.635197 BFGS: 40 12:21:19 -96.313867 12.894741 BFGS: 41 12:21:20 -98.826930 13.181154 BFGS: 42 12:21:20 -102.198008 13.473612 BFGS: 43 12:21:20 -106.448714 13.765964 BFGS: 44 12:21:20 -111.414299 14.043213 BFGS: 45 12:21:21 -116.664155 14.212882 BFGS: 46 12:21:21 -120.815604 14.164607 BFGS: 47 12:21:21 -122.195054 14.341907 BFGS: 48 12:21:22 -123.565447 14.543995 BFGS: 49 12:21:22 -125.380518 15.556891 BFGS: 50 12:21:22 -127.023723 16.070651 BFGS: 51 12:21:23 -128.675931 16.397662 BFGS: 52 12:21:23 -130.484180 16.762743 BFGS: 53 12:21:23 -132.372864 17.129550 BFGS: 54 12:21:24 -134.351637 17.485704 BFGS: 55 12:21:24 -136.409070 17.830435 BFGS: 56 12:21:24 -138.542213 18.166571 BFGS: 57 12:21:25 -140.735973 18.507494 BFGS: 58 12:21:25 -142.969831 18.805294 BFGS: 59 12:21:25 -145.224542 19.087370 BFGS: 60 12:21:26 -147.463281 19.313229 BFGS: 61 12:21:26 -149.660247 19.499169 BFGS: 62 12:21:26 -151.774423 19.649508 BFGS: 63 12:21:27 -153.695944 19.803071 BFGS: 64 12:21:27 -155.848570 19.955666 BFGS: 65 12:21:27 -157.740069 19.980560 BFGS: 66 12:21:28 -159.632200 20.054712 BFGS: 67 12:21:28 -161.408200 20.101393 BFGS: 68 12:21:28 -163.139434 20.148863 BFGS: 69 12:21:29 -164.809321 20.209325 BFGS: 70 12:21:29 -166.444667 20.265697 BFGS: 71 12:21:30 -168.042466 20.370545 BFGS: 72 12:21:30 -169.616940 20.492732 BFGS: 73 12:21:30 -171.161906 20.588006 BFGS: 74 12:21:31 -172.697807 20.704240 BFGS: 75 12:21:31 -174.217450 20.831017 BFGS: 76 12:21:32 -175.734702 20.950201 BFGS: 77 12:21:32 -177.234408 21.121254 BFGS: 78 12:21:32 -178.723342 21.343418 BFGS: 79 12:21:33 -180.182756 21.610725 BFGS: 80 12:21:33 -181.645588 21.931960 BFGS: 81 12:21:34 -183.078005 22.302988 BFGS: 82 12:21:34 -184.569624 22.771151 BFGS: 83 12:21:34 -186.009664 23.189164 BFGS: 84 12:21:35 -187.672444 23.864883 BFGS: 85 12:21:35 -189.529630 24.755151 BFGS: 86 12:21:36 -191.213006 25.285407 BFGS: 87 12:21:36 -192.962818 25.869256 BFGS: 88 12:21:36 -194.793854 26.489683 BFGS: 89 12:21:37 -196.712379 27.091898 BFGS: 90 12:21:37 -198.718484 27.663495 BFGS: 91 12:21:38 -200.807041 28.143079 BFGS: 92 12:21:38 -202.966248 28.473993 BFGS: 93 12:21:39 -205.176299 28.575353 BFGS: 94 12:21:39 -207.416613 28.351743 BFGS: 95 12:21:39 -209.677459 27.710247 BFGS: 96 12:21:40 -211.948321 26.491128 BFGS: 97 12:21:40 -214.259105 24.603068 BFGS: 98 12:21:41 -216.689675 22.025287 BFGS: 99 12:21:41 -218.685580 19.718652 BFGS: 100 12:21:42 -220.411621 17.862926 BFGS: 101 12:21:42 -222.042193 18.487320 BFGS: 102 12:21:43 -223.665789 20.063386 BFGS: 103 12:21:43 -225.317094 21.562141 BFGS: 104 12:21:44 -226.662245 23.082214 BFGS: 105 12:21:44 -230.095014 21.453330 BFGS: 106 12:21:45 -233.467200 19.980585 BFGS: 107 12:21:45 -236.648383 23.452319 BFGS: 108 12:21:46 -239.569396 26.584486 BFGS: 109 12:21:46 -242.211269 29.233821 BFGS: 110 12:21:47 -244.623053 31.280876 BFGS: 111 12:21:47 -246.783334 32.597779 BFGS: 112 12:21:48 -248.680066 33.248534 BFGS: 113 12:21:48 -250.503511 33.538467 BFGS: 114 12:21:49 -252.321135 33.487332 BFGS: 115 12:21:49 -254.207567 33.207686 BFGS: 116 12:21:50 -256.213142 32.789863 BFGS: 117 12:21:50 -258.363351 32.269892 BFGS: 118 12:21:51 -260.669402 31.665721 BFGS: 119 12:21:52 -263.130521 30.987106 BFGS: 120 12:21:52 -265.743134 30.255538 BFGS: 121 12:21:53 -268.499106 29.476149 BFGS: 122 12:21:53 -271.386195 28.650417 BFGS: 123 12:21:54 -274.388307 27.778861 BFGS: 124 12:21:55 -277.487581 27.915028 BFGS: 125 12:21:55 -280.656247 27.884510 BFGS: 126 12:21:56 -283.862010 27.657603 BFGS: 127 12:21:56 -287.063040 27.204762 BFGS: 128 12:21:57 -290.221632 26.482340 BFGS: 129 12:21:57 -293.293885 25.416519 BFGS: 130 12:21:58 -296.232362 23.983675 BFGS: 131 12:21:58 -298.988822 22.094054 BFGS: 132 12:21:59 -301.515113 19.681416 BFGS: 133 12:22:00 -303.773989 16.748613 BFGS: 134 12:22:00 -305.734915 13.158273 BFGS: 135 12:22:01 -307.401049 9.693977 BFGS: 136 12:22:01 -308.821068 6.884018 BFGS: 137 12:22:02 -310.109111 5.090960 BFGS: 138 12:22:03 -311.454193 6.612940 BFGS: 139 12:22:03 -312.875325 11.615438 BFGS: 140 12:22:04 -314.111172 14.636743 BFGS: 141 12:22:04 -315.203044 14.295824 BFGS: 142 12:22:05 -316.331976 8.347393 BFGS: 143 12:22:06 -316.840460 3.559648 BFGS: 144 12:22:06 -316.893301 3.594788 BFGS: 145 12:22:07 -316.939158 3.572392 BFGS: 146 12:22:07 -316.992767 3.689884 BFGS: 147 12:22:08 -317.024562 4.003352 BFGS: 148 12:22:09 -317.039426 4.207205 BFGS: 149 12:22:09 -317.046484 4.309723 BFGS: 150 12:22:10 -317.049606 4.364193 BFGS: 151 12:22:11 -317.051049 4.404778 BFGS: 152 12:22:11 -317.051775 4.435796 BFGS: 153 12:22:12 -317.052294 4.496753 BFGS: 154 12:22:12 -317.052561 4.536601 BFGS: 155 12:22:13 -317.052765 4.572931 BFGS: 156 12:22:14 -317.052837 4.580119 BFGS: 157 12:22:14 -317.052872 4.583815 BFGS: 158 12:22:15 -317.052873 4.582613 BFGS: 159 12:22:16 -317.052877 4.577976 BFGS: 160 12:22:16 -317.052884 4.573276 BFGS: 161 12:22:17 -317.052904 4.564551 BFGS: 162 12:22:17 -317.052953 4.551207 BFGS: 163 12:22:18 -317.053086 4.529088 BFGS: 164 12:22:19 -317.053432 4.493666 BFGS: 165 12:22:19 -317.054339 4.462270 BFGS: 166 12:22:20 -317.056705 4.411098 BFGS: 167 12:22:20 -317.062866 4.316541 BFGS: 168 12:22:21 -317.078733 4.135419 BFGS: 169 12:22:22 -317.118569 3.780301 BFGS: 170 12:22:22 -317.212336 3.148727 BFGS: 171 12:22:23 -317.399570 3.304945 BFGS: 172 12:22:24 -317.645500 3.179647 BFGS: 173 12:22:24 -317.795505 3.409518 BFGS: 174 12:22:25 -317.843589 3.974545 BFGS: 175 12:22:25 -317.850529 4.180881 BFGS: 176 12:22:26 -317.851108 4.198072 BFGS: 177 12:22:27 -317.854095 4.291491 BFGS: 178 12:22:27 -317.857826 4.364165 BFGS: 179 12:22:28 -317.871837 4.547077 BFGS: 180 12:22:28 -317.904744 4.837324 BFGS: 181 12:22:29 -317.998287 5.430784 BFGS: 182 12:22:30 -318.131992 6.012664 BFGS: 183 12:22:30 -318.280674 6.555383 BFGS: 184 12:22:31 -318.435004 7.095675 BFGS: 185 12:22:31 -318.592321 7.603297 BFGS: 186 12:22:32 -318.756317 8.132761 BFGS: 187 12:22:33 -318.933697 8.635989 BFGS: 188 12:22:33 -319.131188 9.102232 BFGS: 189 12:22:34 -319.354838 9.558997 BFGS: 190 12:22:34 -319.607692 9.967520 BFGS: 191 12:22:35 -319.893004 10.359002 BFGS: 192 12:22:36 -320.210765 10.738379 BFGS: 193 12:22:36 -320.562910 11.084346 BFGS: 194 12:22:37 -320.949093 11.431127 BFGS: 195 12:22:37 -321.370309 11.751843 BFGS: 196 12:22:38 -321.825078 12.048016 BFGS: 197 12:22:39 -322.314190 12.348192 BFGS: 198 12:22:39 -322.835884 12.606701 BFGS: 199 12:22:40 -323.392551 12.898676 BFGS: 200 12:22:40 -323.981028 13.111083 BFGS: 201 12:22:41 -324.605743 13.472202 BFGS: 202 12:22:42 -325.045250 14.375658 BFGS: 203 12:22:43 -325.763747 14.450683 BFGS: 204 12:22:44 -326.506488 14.657329 BFGS: 205 12:22:44 -327.281729 14.837984 BFGS: 206 12:22:45 -328.086058 15.016411 BFGS: 207 12:22:46 -328.921933 15.196787 BFGS: 208 12:22:46 -329.789016 15.357499 BFGS: 209 12:22:47 -330.687590 15.530431 BFGS: 210 12:22:48 -331.618817 15.665576 BFGS: 211 12:22:49 -332.583604 15.823187 BFGS: 212 12:22:49 -333.584297 15.954413 BFGS: 213 12:22:50 -334.619757 16.099482 BFGS: 214 12:22:51 -335.690800 16.240457 BFGS: 215 12:22:52 -336.798011 16.352819 BFGS: 216 12:22:52 -337.941565 16.467452 BFGS: 217 12:22:53 -339.123972 16.599180 BFGS: 218 12:22:54 -340.344886 16.726154 BFGS: 219 12:22:55 -341.604122 16.824789 BFGS: 220 12:22:55 -342.907759 16.909762 BFGS: 221 12:22:56 -344.253158 17.021696 BFGS: 222 12:22:57 -345.640517 17.113968 BFGS: 223 12:22:58 -347.070356 17.192245 BFGS: 224 12:22:58 -348.546629 17.258642 BFGS: 225 12:22:59 -350.065856 17.326930 BFGS: 226 12:23:00 -351.632829 17.378506 BFGS: 227 12:23:01 -353.235518 17.431436 BFGS: 228 12:23:01 -354.897251 17.467082 BFGS: 229 12:23:02 -356.571296 17.540045 BFGS: 230 12:23:03 -358.328777 17.418074 BFGS: 231 12:23:04 -359.704357 15.976207 BFGS: 232 12:23:04 -361.560933 16.039028 BFGS: 233 12:23:05 -363.391409 15.917372 BFGS: 234 12:23:06 -365.282532 16.027198 BFGS: 235 12:23:06 -367.152019 15.972238 BFGS: 236 12:23:07 -369.016285 15.831707 BFGS: 237 12:23:08 -370.873011 15.663209 BFGS: 238 12:23:09 -372.712796 15.443701 BFGS: 239 12:23:09 -374.518171 15.157039 BFGS: 240 12:23:10 -376.282106 14.858360 BFGS: 241 12:23:11 -377.990410 14.459629 BFGS: 242 12:23:11 -379.625193 14.018065 BFGS: 243 12:23:12 -381.175115 13.516273 BFGS: 244 12:23:13 -382.620575 12.939324 BFGS: 245 12:23:14 -383.947978 12.298798 BFGS: 246 12:23:14 -385.148313 11.616531 BFGS: 247 12:23:15 -386.206129 10.821085 BFGS: 248 12:23:16 -387.121875 9.963918 BFGS: 249 12:23:17 -387.892385 9.041848 BFGS: 250 12:23:17 -388.515101 8.043657 BFGS: 251 12:23:18 -388.997107 6.992338 BFGS: 252 12:23:19 -389.350848 5.861490 BFGS: 253 12:23:20 -389.599406 5.048679 BFGS: 254 12:23:20 -389.772708 4.973723 BFGS: 255 12:23:21 -389.914930 4.601119 BFGS: 256 12:23:22 -390.073131 3.686913 BFGS: 257 12:23:22 -390.261820 2.021023 BFGS: 258 12:23:23 -390.363721 0.714093 BFGS: 259 12:23:23 -390.387344 0.420329 BFGS: 260 12:23:24 -390.390231 0.181396 BFGS: 261 12:23:25 -390.390569 0.028217 BFGS: 262 12:23:25 -390.390611 0.016616 BFGS: 263 12:23:26 -390.390620 0.004892 BFGS: 264 12:23:27 -390.390621 0.000810 BFGS: 265 12:23:27 -390.390621 0.000166 BFGS: 266 12:23:28 -390.390621 0.000122 BFGS: 267 12:23:28 -390.390621 0.000034 BFGS: 268 12:23:29 -390.390621 0.000009 BFGS: 269 12:23:30 -390.390621 0.000003 BFGS: 270 12:23:30 -390.390621 0.000001 BFGS: 271 12:23:31 -390.390621 0.000000 BFGS: 272 12:23:32 -390.390621 0.000000 BFGS: 273 12:23:32 -390.390621 0.000000 BFGS: 274 12:23:33 -390.390621 0.000000 Minimization converged after 274 steps. Maximum force component: 5.391357843475275e-09 eV/Angstrom Maximum stress component: 1.7267988339342763e-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 1.70857383e-31] [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([[2.256417031712001, 2.7469335461123978e-36, 7.321734627228187e-36], [-2.5708985726108624e-36, 2.256417031711982, 3.1545717509488194e-17], [2.0202721374897265e-35, 9.047428951488937e-17, 7.746221036607437]]) forces = [[-7.37795548e-10 2.75704249e-10 5.39135784e-09] [ 7.37795548e-10 -2.75704249e-10 5.39135784e-09] [-2.75704249e-10 -7.37795548e-10 5.39135784e-09] [ 2.75704249e-10 7.37795548e-10 5.39135784e-09] [ 7.37795548e-10 2.75704249e-10 -5.39135784e-09] [-7.37795548e-10 -2.75704249e-10 -5.39135784e-09] [ 2.75704249e-10 -7.37795548e-10 -5.39135784e-09] [-2.75704249e-10 7.37795548e-10 -5.39135784e-09] [-1.05579775e-09 -1.05579775e-09 -1.48582950e-26] [ 1.05579775e-09 1.05579775e-09 1.47971881e-26] [ 1.05579775e-09 -1.05579775e-09 -1.46994170e-26] [-1.05579775e-09 1.05579775e-09 1.47360812e-26]] stress = [ 2.07546556e-12 2.07546556e-12 1.72679883e-10 -8.16644161e-27 5.30224304e-45 -2.54797457e-61] energy per atom = -32.532551727108526 =============================================== 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.