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 18:06:45 -53.146702 21.2352 BFGS: 1 18:06:45 -62.087798 16.9173 BFGS: 2 18:06:45 -66.560091 20.6756 BFGS: 3 18:06:45 -72.500257 13.8195 BFGS: 4 18:06:45 -76.200884 10.1757 BFGS: 5 18:06:45 -78.625548 6.9277 BFGS: 6 18:06:45 -80.093525 3.8897 BFGS: 7 18:06:45 -80.845168 3.1302 BFGS: 8 18:06:45 -81.245401 3.9708 BFGS: 9 18:06:45 -81.605362 4.5251 BFGS: 10 18:06:45 -81.967949 4.9450 BFGS: 11 18:06:45 -82.338683 5.2994 BFGS: 12 18:06:45 -82.717115 5.6199 BFGS: 13 18:06:45 -83.100939 5.9324 BFGS: 14 18:06:45 -83.495512 6.2272 BFGS: 15 18:06:45 -83.905691 6.5039 BFGS: 16 18:06:45 -84.334017 6.7664 BFGS: 17 18:06:45 -84.783217 7.0158 BFGS: 18 18:06:45 -85.255179 7.2537 BFGS: 19 18:06:45 -85.751186 7.4847 BFGS: 20 18:06:45 -86.273150 7.7044 BFGS: 21 18:06:45 -86.820484 7.9175 BFGS: 22 18:06:45 -87.394189 8.1469 BFGS: 23 18:06:45 -87.996083 8.3508 BFGS: 24 18:06:45 -88.624450 8.5519 BFGS: 25 18:06:45 -89.280512 8.7612 BFGS: 26 18:06:45 -89.964095 8.9600 BFGS: 27 18:06:45 -90.675668 9.1667 BFGS: 28 18:06:45 -91.415947 9.3724 BFGS: 29 18:06:45 -92.185775 9.5841 BFGS: 30 18:06:45 -92.986083 9.7977 BFGS: 31 18:06:45 -93.816660 10.0086 BFGS: 32 18:06:45 -94.677848 10.2224 BFGS: 33 18:06:45 -95.570830 10.4509 BFGS: 34 18:06:45 -96.498025 10.6654 BFGS: 35 18:06:45 -97.457013 10.8928 BFGS: 36 18:06:45 -98.448431 11.1218 BFGS: 37 18:06:45 -99.473196 11.3488 BFGS: 38 18:06:45 -100.531903 11.5889 BFGS: 39 18:06:45 -101.626214 11.8320 BFGS: 40 18:06:45 -102.756757 12.0784 BFGS: 41 18:06:45 -103.924361 12.3336 BFGS: 42 18:06:45 -105.128830 12.5876 BFGS: 43 18:06:45 -106.371558 12.8548 BFGS: 44 18:06:45 -107.653931 13.1317 BFGS: 45 18:06:45 -108.975919 13.4048 BFGS: 46 18:06:45 -110.339746 13.7024 BFGS: 47 18:06:45 -111.747450 13.9893 BFGS: 48 18:06:46 -113.198014 14.2830 BFGS: 49 18:06:46 -114.692753 14.5974 BFGS: 50 18:06:46 -116.235627 14.9149 BFGS: 51 18:06:46 -117.825623 15.2374 BFGS: 52 18:06:46 -119.465372 15.5695 BFGS: 53 18:06:46 -121.155442 15.9200 BFGS: 54 18:06:46 -122.896517 16.2672 BFGS: 55 18:06:46 -124.689403 16.6125 BFGS: 56 18:06:46 -126.537199 16.9660 BFGS: 57 18:06:46 -128.442271 17.3324 BFGS: 58 18:06:46 -130.405240 17.7136 BFGS: 59 18:06:46 -132.424603 18.0820 BFGS: 60 18:06:46 -134.501776 18.4551 BFGS: 61 18:06:46 -136.639669 18.8302 BFGS: 62 18:06:46 -138.836795 19.2067 BFGS: 63 18:06:46 -141.096244 19.5906 BFGS: 64 18:06:46 -143.417197 19.9737 BFGS: 65 18:06:46 -145.800776 20.3535 BFGS: 66 18:06:46 -148.245525 20.7156 BFGS: 67 18:06:46 -150.754340 21.0993 BFGS: 68 18:06:46 -153.325997 21.4584 BFGS: 69 18:06:46 -155.960390 21.7791 BFGS: 70 18:06:46 -158.658192 22.0908 BFGS: 71 18:06:46 -161.420310 22.3805 BFGS: 72 18:06:46 -164.248302 22.6415 BFGS: 73 18:06:46 -167.147178 22.8630 BFGS: 74 18:06:46 -170.121736 23.0364 BFGS: 75 18:06:46 -173.188623 23.1945 BFGS: 76 18:06:46 -176.370950 23.3240 BFGS: 77 18:06:46 -179.713498 23.4337 BFGS: 78 18:06:46 -182.937790 23.5651 BFGS: 79 18:06:46 -186.036112 23.6874 BFGS: 80 18:06:46 -189.179097 23.8019 BFGS: 81 18:06:46 -192.478127 23.8854 BFGS: 82 18:06:46 -195.972676 23.9316 BFGS: 83 18:06:46 -199.706328 23.8782 BFGS: 84 18:06:47 -203.470442 23.5879 BFGS: 85 18:06:47 -206.276615 22.6210 BFGS: 86 18:06:47 -209.996360 22.6128 BFGS: 87 18:06:47 -213.659057 22.8087 BFGS: 88 18:06:47 -217.473854 22.9981 BFGS: 89 18:06:47 -221.406310 23.1847 BFGS: 90 18:06:47 -225.414033 23.3654 BFGS: 91 18:06:47 -229.432481 23.4985 BFGS: 92 18:06:47 -233.359299 23.5011 BFGS: 93 18:06:47 -237.018510 23.4258 BFGS: 94 18:06:47 -240.123783 23.2735 BFGS: 95 18:06:47 -244.776781 23.2755 BFGS: 96 18:06:47 -247.939681 23.4255 BFGS: 97 18:06:47 -251.036961 23.5922 BFGS: 98 18:06:47 -254.092020 23.7326 BFGS: 99 18:06:47 -257.122824 23.8728 BFGS: 100 18:06:47 -260.127474 23.9340 BFGS: 101 18:06:47 -263.117710 23.9267 BFGS: 102 18:06:47 -266.081216 23.8407 BFGS: 103 18:06:47 -269.009385 23.6284 BFGS: 104 18:06:47 -271.877454 23.2454 BFGS: 105 18:06:47 -274.653479 22.5384 BFGS: 106 18:06:47 -277.269572 21.4666 BFGS: 107 18:06:47 -279.673262 19.9079 BFGS: 108 18:06:47 -281.778008 17.8349 BFGS: 109 18:06:47 -283.579022 16.0814 BFGS: 110 18:06:48 -285.045957 15.9804 BFGS: 111 18:06:48 -286.307312 15.2926 BFGS: 112 18:06:48 -287.324958 14.4907 BFGS: 113 18:06:48 -288.330270 12.8995 BFGS: 114 18:06:48 -289.275636 11.3956 BFGS: 115 18:06:48 -290.370662 9.5310 BFGS: 116 18:06:48 -291.589508 7.7125 BFGS: 117 18:06:48 -293.250121 8.2017 BFGS: 118 18:06:48 -294.961998 8.3245 BFGS: 119 18:06:48 -296.926935 7.9893 BFGS: 120 18:06:48 -299.101984 7.4353 BFGS: 121 18:06:48 -301.390841 6.8452 BFGS: 122 18:06:48 -303.725992 6.2965 BFGS: 123 18:06:48 -306.039809 5.8363 BFGS: 124 18:06:48 -308.282150 5.4459 BFGS: 125 18:06:48 -310.384985 5.0858 BFGS: 126 18:06:48 -312.259656 4.7476 BFGS: 127 18:06:48 -313.799834 4.3830 BFGS: 128 18:06:48 -314.891416 4.9882 BFGS: 129 18:06:48 -315.439226 5.9421 BFGS: 130 18:06:48 -315.548346 5.5478 BFGS: 131 18:06:49 -315.659752 4.5400 BFGS: 132 18:06:49 -315.856133 2.8479 BFGS: 133 18:06:49 -316.025807 2.1189 BFGS: 134 18:06:49 -316.177037 1.9675 BFGS: 135 18:06:49 -316.308002 1.7842 BFGS: 136 18:06:49 -316.412952 1.6379 BFGS: 137 18:06:49 -316.475581 1.5768 BFGS: 138 18:06:49 -316.565446 1.6183 BFGS: 139 18:06:49 -316.656549 1.6961 BFGS: 140 18:06:49 -316.724811 1.3482 BFGS: 141 18:06:49 -316.788331 1.2447 BFGS: 142 18:06:49 -316.833177 1.7682 BFGS: 143 18:06:49 -316.882981 2.0728 BFGS: 144 18:06:49 -316.924026 1.6975 BFGS: 145 18:06:49 -316.949117 1.5549 BFGS: 146 18:06:49 -316.971210 1.5556 BFGS: 147 18:06:49 -317.009695 1.5702 BFGS: 148 18:06:49 -317.119051 3.0987 BFGS: 149 18:06:49 -317.257653 4.5363 BFGS: 150 18:06:49 -317.407501 5.9517 BFGS: 151 18:06:50 -317.554335 7.4243 BFGS: 152 18:06:50 -317.688330 9.0029 BFGS: 153 18:06:50 -317.812983 10.8986 BFGS: 154 18:06:50 -317.916561 12.9068 BFGS: 155 18:06:50 -318.014413 15.4016 BFGS: 156 18:06:50 -318.096475 17.7233 BFGS: 157 18:06:50 -318.191595 20.7208 BFGS: 158 18:06:50 -318.282500 23.3123 BFGS: 159 18:06:50 -318.387401 26.0934 BFGS: 160 18:06:50 -318.502335 28.8781 BFGS: 161 18:06:50 -318.615574 31.6006 BFGS: 162 18:06:50 -318.741704 34.6050 BFGS: 163 18:06:50 -318.868033 37.4109 BFGS: 164 18:06:50 -318.991689 40.2746 BFGS: 165 18:06:50 -319.133580 43.2927 BFGS: 166 18:06:50 -319.257290 46.1594 BFGS: 167 18:06:50 -319.410622 49.1783 BFGS: 168 18:06:50 -319.551422 52.1654 BFGS: 169 18:06:50 -319.711005 55.0536 BFGS: 170 18:06:50 -319.870036 58.1443 BFGS: 171 18:06:51 -320.036209 60.9342 BFGS: 172 18:06:51 -320.214367 63.9887 BFGS: 173 18:06:51 -320.379817 66.7578 BFGS: 174 18:06:51 -320.590246 69.6767 BFGS: 175 18:06:51 -320.747205 72.4792 BFGS: 176 18:06:51 -320.947605 75.1705 BFGS: 177 18:06:51 -321.126122 77.9711 BFGS: 178 18:06:51 -321.331323 80.5956 BFGS: 179 18:06:51 -321.516532 83.3592 BFGS: 180 18:06:51 -321.725855 85.9157 BFGS: 181 18:06:51 -321.903179 88.5289 BFGS: 182 18:06:51 -322.114614 91.0138 BFGS: 183 18:06:51 -322.268431 93.5009 BFGS: 184 18:06:51 -322.472689 96.1284 BFGS: 185 18:06:51 -322.590035 98.4147 BFGS: 186 18:06:51 -322.697091 100.5693 BFGS: 187 18:06:51 -322.731075 101.2704 BFGS: 188 18:06:52 -322.871831 103.0063 BFGS: 189 18:06:52 -323.103963 103.8818 BFGS: 190 18:06:52 -324.095068 104.3789 BFGS: 191 18:06:52 -325.937588 102.7159 BFGS: 192 18:06:52 -328.218160 99.2613 BFGS: 193 18:06:52 -331.784032 93.3783 BFGS: 194 18:06:52 -334.532407 87.4468 BFGS: 195 18:06:52 -337.370309 80.7812 BFGS: 196 18:06:52 -340.165028 74.1822 BFGS: 197 18:06:52 -343.322288 76.5407 BFGS: 198 18:06:52 -347.142722 77.1376 BFGS: 199 18:06:52 -351.810191 74.4505 BFGS: 200 18:06:52 -356.120277 69.0103 BFGS: 201 18:06:52 -360.021385 62.0826 BFGS: 202 18:06:52 -363.494629 54.4968 BFGS: 203 18:06:52 -366.509278 46.7324 BFGS: 204 18:06:52 -369.042619 39.0731 BFGS: 205 18:06:52 -371.092303 31.5880 BFGS: 206 18:06:53 -372.674637 24.4236 BFGS: 207 18:06:53 -373.812858 17.6849 BFGS: 208 18:06:53 -374.544658 11.4419 BFGS: 209 18:06:53 -374.922534 12.3589 BFGS: 210 18:06:53 -375.025896 13.7710 BFGS: 211 18:06:53 -375.067549 14.2000 BFGS: 212 18:06:53 -375.107787 14.6521 BFGS: 213 18:06:53 -375.121758 14.6689 BFGS: 214 18:06:53 -375.133452 14.5427 BFGS: 215 18:06:53 -375.137673 14.4533 BFGS: 216 18:06:53 -375.140146 14.3763 BFGS: 217 18:06:53 -375.141026 14.3624 BFGS: 218 18:06:53 -375.142038 14.3544 BFGS: 219 18:06:53 -375.142519 14.3610 BFGS: 220 18:06:53 -375.144189 14.3893 BFGS: 221 18:06:53 -375.146254 14.4154 BFGS: 222 18:06:53 -375.151106 14.4517 BFGS: 223 18:06:53 -375.161677 14.4916 BFGS: 224 18:06:53 -375.188834 14.5382 BFGS: 225 18:06:53 -375.257709 14.5778 BFGS: 226 18:06:54 -375.435023 14.5567 BFGS: 227 18:06:54 -375.873377 14.2520 BFGS: 228 18:06:54 -376.638580 13.2917 BFGS: 229 18:06:54 -377.622822 11.5970 BFGS: 230 18:06:54 -378.801261 9.4105 BFGS: 231 18:06:54 -380.161827 7.5213 BFGS: 232 18:06:54 -381.627557 5.9146 BFGS: 233 18:06:54 -383.027267 3.3304 BFGS: 234 18:06:54 -383.533577 1.2801 BFGS: 235 18:06:54 -383.553983 0.2880 BFGS: 236 18:06:54 -383.555496 0.0762 BFGS: 237 18:06:54 -383.555525 0.0516 BFGS: 238 18:06:54 -383.555587 0.0176 BFGS: 239 18:06:54 -383.555590 0.0055 BFGS: 240 18:06:54 -383.555590 0.0008 BFGS: 241 18:06:54 -383.555590 0.0001 BFGS: 242 18:06:54 -383.555590 0.0000 BFGS: 243 18:06:54 -383.555590 0.0000 BFGS: 244 18:06:54 -383.555590 0.0000 BFGS: 245 18:06:54 -383.555590 0.0000 BFGS: 246 18:06:55 -383.555590 0.0000 BFGS: 247 18:06:55 -383.555590 0.0000 BFGS: 248 18:06:55 -383.555590 0.0000 BFGS: 249 18:06:55 -383.555590 0.0000 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 18:06:56 -48.655908 23.2758 BFGS: 1 18:06:56 -55.438351 18.6352 BFGS: 2 18:06:56 -60.539202 23.4141 BFGS: 3 18:06:56 -66.895176 17.3837 BFGS: 4 18:06:56 -71.189493 13.6704 BFGS: 5 18:06:56 -74.272714 10.1863 BFGS: 6 18:06:56 -76.359570 6.8441 BFGS: 7 18:06:56 -77.595906 3.8262 BFGS: 8 18:06:56 -78.138192 3.2054 BFGS: 9 18:06:56 -78.465217 3.3489 BFGS: 10 18:06:56 -78.756244 3.5792 BFGS: 11 18:06:56 -79.037170 4.1389 BFGS: 12 18:06:56 -79.317071 4.5994 BFGS: 13 18:06:56 -79.601849 5.0218 BFGS: 14 18:06:56 -79.894246 5.4063 BFGS: 15 18:06:56 -80.196080 5.7774 BFGS: 16 18:06:56 -80.497790 6.1363 BFGS: 17 18:06:56 -80.800740 6.4877 BFGS: 18 18:06:56 -81.107279 6.8305 BFGS: 19 18:06:56 -81.419409 7.1645 BFGS: 20 18:06:56 -81.739390 7.4934 BFGS: 21 18:06:56 -82.070840 7.8094 BFGS: 22 18:06:56 -82.413225 8.1193 BFGS: 23 18:06:56 -82.769040 8.4226 BFGS: 24 18:06:56 -83.140737 8.7195 BFGS: 25 18:06:56 -83.530951 9.0104 BFGS: 26 18:06:56 -83.942612 9.2954 BFGS: 27 18:06:56 -84.379465 9.5779 BFGS: 28 18:06:56 -84.846219 9.8511 BFGS: 29 18:06:56 -85.346926 10.1201 BFGS: 30 18:06:56 -85.886161 10.3828 BFGS: 31 18:06:56 -86.469324 10.6418 BFGS: 32 18:06:56 -87.103962 10.8964 BFGS: 33 18:06:56 -87.799746 11.1493 BFGS: 34 18:06:56 -88.569421 11.3976 BFGS: 35 18:06:56 -89.427380 11.6423 BFGS: 36 18:06:56 -90.396147 11.9055 BFGS: 37 18:06:56 -91.506427 12.1461 BFGS: 38 18:06:56 -92.805840 12.3887 BFGS: 39 18:06:56 -94.368083 12.6352 BFGS: 40 18:06:56 -96.313867 12.8947 BFGS: 41 18:06:56 -98.826930 13.1812 BFGS: 42 18:06:56 -102.198008 13.4736 BFGS: 43 18:06:56 -106.448714 13.7660 BFGS: 44 18:06:56 -111.414299 14.0432 BFGS: 45 18:06:56 -116.664155 14.2129 BFGS: 46 18:06:56 -120.815604 14.1646 BFGS: 47 18:06:56 -122.195054 14.3419 BFGS: 48 18:06:56 -123.565447 14.5440 BFGS: 49 18:06:56 -125.380518 15.5569 BFGS: 50 18:06:56 -127.023723 16.0707 BFGS: 51 18:06:56 -128.675931 16.3977 BFGS: 52 18:06:56 -130.484180 16.7627 BFGS: 53 18:06:56 -132.372864 17.1296 BFGS: 54 18:06:56 -134.351637 17.4857 BFGS: 55 18:06:57 -136.409070 17.8304 BFGS: 56 18:06:57 -138.542213 18.1666 BFGS: 57 18:06:57 -140.735973 18.5075 BFGS: 58 18:06:57 -142.969831 18.8053 BFGS: 59 18:06:57 -145.224542 19.0874 BFGS: 60 18:06:57 -147.463281 19.3132 BFGS: 61 18:06:57 -149.660247 19.4992 BFGS: 62 18:06:57 -151.774423 19.6495 BFGS: 63 18:06:57 -153.695944 19.8031 BFGS: 64 18:06:57 -155.848570 19.9557 BFGS: 65 18:06:57 -157.740069 19.9806 BFGS: 66 18:06:57 -159.632200 20.0547 BFGS: 67 18:06:57 -161.408200 20.1014 BFGS: 68 18:06:57 -163.139434 20.1489 BFGS: 69 18:06:57 -164.809321 20.2093 BFGS: 70 18:06:57 -166.444667 20.2657 BFGS: 71 18:06:57 -168.042466 20.3705 BFGS: 72 18:06:57 -169.616940 20.4927 BFGS: 73 18:06:57 -171.161906 20.5880 BFGS: 74 18:06:57 -172.697807 20.7042 BFGS: 75 18:06:57 -174.217450 20.8310 BFGS: 76 18:06:57 -175.734702 20.9502 BFGS: 77 18:06:57 -177.234408 21.1213 BFGS: 78 18:06:57 -178.723342 21.3434 BFGS: 79 18:06:57 -180.182756 21.6107 BFGS: 80 18:06:57 -181.645588 21.9320 BFGS: 81 18:06:57 -183.078005 22.3030 BFGS: 82 18:06:57 -184.569624 22.7712 BFGS: 83 18:06:57 -186.009664 23.1892 BFGS: 84 18:06:57 -187.672444 23.8649 BFGS: 85 18:06:57 -189.529630 24.7552 BFGS: 86 18:06:57 -191.213006 25.2854 BFGS: 87 18:06:57 -192.962818 25.8693 BFGS: 88 18:06:57 -194.793854 26.4897 BFGS: 89 18:06:57 -196.712379 27.0919 BFGS: 90 18:06:57 -198.718484 27.6635 BFGS: 91 18:06:58 -200.807041 28.1431 BFGS: 92 18:06:58 -202.966248 28.4740 BFGS: 93 18:06:58 -205.176299 28.5754 BFGS: 94 18:06:58 -207.416613 28.3517 BFGS: 95 18:06:58 -209.677459 27.7102 BFGS: 96 18:06:58 -211.948321 26.4911 BFGS: 97 18:06:58 -214.259105 24.6031 BFGS: 98 18:06:58 -216.689675 22.0253 BFGS: 99 18:06:58 -218.685580 19.7187 BFGS: 100 18:06:58 -220.411621 17.8629 BFGS: 101 18:06:58 -222.042193 18.4873 BFGS: 102 18:06:58 -223.665789 20.0634 BFGS: 103 18:06:58 -225.317094 21.5621 BFGS: 104 18:06:58 -226.662245 23.0822 BFGS: 105 18:06:58 -230.095014 21.4533 BFGS: 106 18:06:58 -233.467200 19.9806 BFGS: 107 18:06:58 -236.648383 23.4523 BFGS: 108 18:06:58 -239.569396 26.5845 BFGS: 109 18:06:58 -242.211269 29.2338 BFGS: 110 18:06:58 -244.623053 31.2809 BFGS: 111 18:06:58 -246.783334 32.5978 BFGS: 112 18:06:58 -248.680066 33.2485 BFGS: 113 18:06:58 -250.503511 33.5385 BFGS: 114 18:06:58 -252.321135 33.4873 BFGS: 115 18:06:58 -254.207567 33.2077 BFGS: 116 18:06:58 -256.213142 32.7899 BFGS: 117 18:06:58 -258.363351 32.2699 BFGS: 118 18:06:59 -260.669402 31.6657 BFGS: 119 18:06:59 -263.130521 30.9871 BFGS: 120 18:06:59 -265.743134 30.2555 BFGS: 121 18:06:59 -268.499106 29.4761 BFGS: 122 18:06:59 -271.386195 28.6504 BFGS: 123 18:06:59 -274.388307 27.7789 BFGS: 124 18:06:59 -277.487581 27.9150 BFGS: 125 18:06:59 -280.656247 27.8845 BFGS: 126 18:06:59 -283.862010 27.6576 BFGS: 127 18:06:59 -287.063040 27.2048 BFGS: 128 18:06:59 -290.221632 26.4823 BFGS: 129 18:06:59 -293.293885 25.4165 BFGS: 130 18:06:59 -296.232362 23.9837 BFGS: 131 18:06:59 -298.988822 22.0941 BFGS: 132 18:06:59 -301.515113 19.6814 BFGS: 133 18:06:59 -303.773989 16.7486 BFGS: 134 18:06:59 -305.734915 13.1583 BFGS: 135 18:06:59 -307.401049 9.6940 BFGS: 136 18:06:59 -308.821068 6.8840 BFGS: 137 18:06:59 -310.109111 5.0910 BFGS: 138 18:06:59 -311.454193 6.6129 BFGS: 139 18:07:00 -312.875325 11.6154 BFGS: 140 18:07:00 -314.111172 14.6367 BFGS: 141 18:07:00 -315.203044 14.2958 BFGS: 142 18:07:00 -316.331976 8.3474 BFGS: 143 18:07:00 -316.840460 3.5596 BFGS: 144 18:07:00 -316.893301 3.5948 BFGS: 145 18:07:00 -316.939158 3.5724 BFGS: 146 18:07:00 -316.992767 3.6899 BFGS: 147 18:07:00 -317.024562 4.0034 BFGS: 148 18:07:00 -317.039426 4.2072 BFGS: 149 18:07:00 -317.046484 4.3097 BFGS: 150 18:07:00 -317.049606 4.3642 BFGS: 151 18:07:00 -317.051049 4.4048 BFGS: 152 18:07:00 -317.051775 4.4358 BFGS: 153 18:07:00 -317.052294 4.4968 BFGS: 154 18:07:00 -317.052561 4.5366 BFGS: 155 18:07:00 -317.052765 4.5729 BFGS: 156 18:07:00 -317.052837 4.5801 BFGS: 157 18:07:00 -317.052872 4.5838 BFGS: 158 18:07:00 -317.052873 4.5826 BFGS: 159 18:07:01 -317.052877 4.5780 BFGS: 160 18:07:01 -317.052884 4.5733 BFGS: 161 18:07:01 -317.052904 4.5646 BFGS: 162 18:07:01 -317.052953 4.5512 BFGS: 163 18:07:01 -317.053086 4.5291 BFGS: 164 18:07:01 -317.053432 4.4937 BFGS: 165 18:07:01 -317.054339 4.4623 BFGS: 166 18:07:01 -317.056705 4.4111 BFGS: 167 18:07:01 -317.062866 4.3165 BFGS: 168 18:07:01 -317.078733 4.1354 BFGS: 169 18:07:01 -317.118569 3.7803 BFGS: 170 18:07:01 -317.212336 3.1487 BFGS: 171 18:07:01 -317.399570 3.3049 BFGS: 172 18:07:01 -317.645500 3.1796 BFGS: 173 18:07:01 -317.795505 3.4095 BFGS: 174 18:07:01 -317.843589 3.9745 BFGS: 175 18:07:01 -317.850529 4.1809 BFGS: 176 18:07:01 -317.851108 4.1981 BFGS: 177 18:07:01 -317.854095 4.2915 BFGS: 178 18:07:02 -317.857826 4.3642 BFGS: 179 18:07:02 -317.871837 4.5471 BFGS: 180 18:07:02 -317.904744 4.8373 BFGS: 181 18:07:02 -317.998287 5.4308 BFGS: 182 18:07:02 -318.131992 6.0127 BFGS: 183 18:07:02 -318.280674 6.5554 BFGS: 184 18:07:02 -318.435004 7.0957 BFGS: 185 18:07:02 -318.592321 7.6033 BFGS: 186 18:07:02 -318.756317 8.1328 BFGS: 187 18:07:02 -318.933697 8.6360 BFGS: 188 18:07:02 -319.131188 9.1022 BFGS: 189 18:07:02 -319.354838 9.5590 BFGS: 190 18:07:02 -319.607692 9.9675 BFGS: 191 18:07:02 -319.893004 10.3590 BFGS: 192 18:07:02 -320.210765 10.7384 BFGS: 193 18:07:02 -320.562910 11.0843 BFGS: 194 18:07:02 -320.949093 11.4311 BFGS: 195 18:07:02 -321.370309 11.7518 BFGS: 196 18:07:02 -321.825078 12.0480 BFGS: 197 18:07:02 -322.314190 12.3482 BFGS: 198 18:07:03 -322.835884 12.6067 BFGS: 199 18:07:03 -323.392551 12.8987 BFGS: 200 18:07:03 -323.981028 13.1111 BFGS: 201 18:07:03 -324.605743 13.4722 BFGS: 202 18:07:03 -325.045250 14.3757 BFGS: 203 18:07:03 -325.763747 14.4507 BFGS: 204 18:07:03 -326.506488 14.6573 BFGS: 205 18:07:03 -327.281729 14.8380 BFGS: 206 18:07:03 -328.086058 15.0164 BFGS: 207 18:07:03 -328.921933 15.1968 BFGS: 208 18:07:03 -329.789016 15.3575 BFGS: 209 18:07:03 -330.687590 15.5304 BFGS: 210 18:07:03 -331.618817 15.6656 BFGS: 211 18:07:03 -332.583604 15.8232 BFGS: 212 18:07:03 -333.584297 15.9544 BFGS: 213 18:07:03 -334.619757 16.0995 BFGS: 214 18:07:03 -335.690800 16.2405 BFGS: 215 18:07:03 -336.798011 16.3528 BFGS: 216 18:07:03 -337.941565 16.4675 BFGS: 217 18:07:03 -339.123972 16.5992 BFGS: 218 18:07:04 -340.344886 16.7262 BFGS: 219 18:07:04 -341.604122 16.8248 BFGS: 220 18:07:04 -342.907759 16.9098 BFGS: 221 18:07:04 -344.253158 17.0217 BFGS: 222 18:07:04 -345.640517 17.1140 BFGS: 223 18:07:04 -347.070356 17.1922 BFGS: 224 18:07:04 -348.546629 17.2586 BFGS: 225 18:07:04 -350.065856 17.3269 BFGS: 226 18:07:04 -351.632829 17.3785 BFGS: 227 18:07:04 -353.235518 17.4314 BFGS: 228 18:07:04 -354.897251 17.4671 BFGS: 229 18:07:04 -356.571296 17.5400 BFGS: 230 18:07:04 -358.328777 17.4181 BFGS: 231 18:07:04 -359.704357 15.9762 BFGS: 232 18:07:04 -361.560933 16.0390 BFGS: 233 18:07:04 -363.391409 15.9174 BFGS: 234 18:07:04 -365.282532 16.0272 BFGS: 235 18:07:04 -367.152019 15.9722 BFGS: 236 18:07:04 -369.016285 15.8317 BFGS: 237 18:07:05 -370.873011 15.6632 BFGS: 238 18:07:05 -372.712796 15.4437 BFGS: 239 18:07:05 -374.518171 15.1570 BFGS: 240 18:07:05 -376.282106 14.8584 BFGS: 241 18:07:05 -377.990410 14.4596 BFGS: 242 18:07:05 -379.625193 14.0181 BFGS: 243 18:07:05 -381.175115 13.5163 BFGS: 244 18:07:05 -382.620575 12.9393 BFGS: 245 18:07:05 -383.947978 12.2988 BFGS: 246 18:07:05 -385.148313 11.6165 BFGS: 247 18:07:05 -386.206129 10.8211 BFGS: 248 18:07:05 -387.121875 9.9639 BFGS: 249 18:07:05 -387.892385 9.0418 BFGS: 250 18:07:05 -388.515101 8.0437 BFGS: 251 18:07:05 -388.997107 6.9923 BFGS: 252 18:07:05 -389.350848 5.8615 BFGS: 253 18:07:05 -389.599406 5.0487 BFGS: 254 18:07:05 -389.772708 4.9737 BFGS: 255 18:07:05 -389.914930 4.6011 BFGS: 256 18:07:06 -390.073131 3.6869 BFGS: 257 18:07:06 -390.261820 2.0210 BFGS: 258 18:07:06 -390.363721 0.7141 BFGS: 259 18:07:06 -390.387344 0.4203 BFGS: 260 18:07:06 -390.390231 0.1814 BFGS: 261 18:07:06 -390.390569 0.0282 BFGS: 262 18:07:06 -390.390611 0.0166 BFGS: 263 18:07:06 -390.390620 0.0049 BFGS: 264 18:07:06 -390.390621 0.0008 BFGS: 265 18:07:06 -390.390621 0.0002 BFGS: 266 18:07:06 -390.390621 0.0001 BFGS: 267 18:07:06 -390.390621 0.0000 BFGS: 268 18:07:06 -390.390621 0.0000 BFGS: 269 18:07:06 -390.390621 0.0000 BFGS: 270 18:07:06 -390.390621 0.0000 BFGS: 271 18:07:06 -390.390621 0.0000 BFGS: 272 18:07:06 -390.390621 0.0000 BFGS: 273 18:07:06 -390.390621 0.0000 BFGS: 274 18:07:06 -390.390621 0.0000 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.