element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_177_j2lm_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: 2 Parameter values for parameter set 0: ['12.7373', '0.29654636', '0.38634658', '0.17897304', '0.59169921', '0.24560526', '0.14195821', '0.45535319', '0.84534931'] Parameter values for parameter set 1: ['13.1572', '0.29582282', '0.38597761', '0.60800398', '0.20719885', '0.55276763', '0.65068562', '0.51951883', '0.15651577'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.61365342 0. 0. ] [0.82102696 0.17897304 0. ] [0.40830079 0.59169921 0. ] [0.75439474 0.24560526 0.5 ] [0.68660502 0.14195821 0.84534931]] spacegroup = 177 cell = [[12.7373, 0, 0], [-6.36865, 11.030825375624, 0], [0, 0, 3.7772]] ========================================= Step Time Energy fmax BFGS: 0 23:46:53 -231.151996 34.2919 BFGS: 1 23:46:53 -245.615385 15.7865 BFGS: 2 23:46:53 -252.556480 19.2566 BFGS: 3 23:46:53 -258.469904 12.3511 BFGS: 4 23:46:53 -264.514415 7.7569 BFGS: 5 23:46:53 -269.268387 4.6370 BFGS: 6 23:46:53 -272.671779 3.2720 BFGS: 7 23:46:53 -274.801803 3.6987 BFGS: 8 23:46:53 -276.482860 3.9825 BFGS: 9 23:46:53 -278.144986 4.2190 BFGS: 10 23:46:53 -279.837491 4.4349 BFGS: 11 23:46:53 -281.640873 4.7501 BFGS: 12 23:46:53 -283.666354 5.2462 BFGS: 13 23:46:53 -286.062403 6.5146 BFGS: 14 23:46:53 -289.011611 8.3092 BFGS: 15 23:46:53 -292.714964 10.6587 BFGS: 16 23:46:53 -297.324273 13.2268 BFGS: 17 23:46:53 -302.745911 14.6835 BFGS: 18 23:46:53 -308.128377 10.5048 BFGS: 19 23:46:53 -311.116053 13.6084 BFGS: 20 23:46:53 -313.995714 9.6384 BFGS: 21 23:46:54 -316.472351 9.8170 BFGS: 22 23:46:54 -318.745445 9.9551 BFGS: 23 23:46:54 -320.837468 10.0567 BFGS: 24 23:46:54 -322.786004 10.1290 BFGS: 25 23:46:54 -324.634619 10.1797 BFGS: 26 23:46:54 -326.425307 10.2153 BFGS: 27 23:46:54 -328.196064 10.2417 BFGS: 28 23:46:54 -329.971650 10.2653 BFGS: 29 23:46:54 -331.816108 10.3080 BFGS: 30 23:46:54 -333.839381 10.3302 BFGS: 31 23:46:54 -336.201506 10.3357 BFGS: 32 23:46:54 -339.143728 10.3263 BFGS: 33 23:46:54 -342.429073 10.2979 BFGS: 34 23:46:54 -346.283601 10.9935 BFGS: 35 23:46:54 -350.917115 12.5640 BFGS: 36 23:46:54 -356.332188 14.7765 BFGS: 37 23:46:54 -361.891224 13.0196 BFGS: 38 23:46:54 -365.408897 13.0362 BFGS: 39 23:46:54 -366.388744 12.5200 BFGS: 40 23:46:54 -367.371510 12.4237 BFGS: 41 23:46:54 -368.357015 12.5030 BFGS: 42 23:46:54 -369.345386 12.5979 BFGS: 43 23:46:54 -370.345239 12.7099 BFGS: 44 23:46:54 -371.367576 12.8081 BFGS: 45 23:46:54 -372.421222 12.9001 BFGS: 46 23:46:54 -373.522797 12.9467 BFGS: 47 23:46:54 -374.694062 12.9792 BFGS: 48 23:46:54 -375.965284 12.9541 BFGS: 49 23:46:54 -377.383908 12.8558 BFGS: 50 23:46:54 -379.016030 12.6530 BFGS: 51 23:46:54 -380.935702 12.3218 BFGS: 52 23:46:54 -383.196595 11.8549 BFGS: 53 23:46:54 -385.844166 11.4944 BFGS: 54 23:46:54 -388.967399 11.2187 BFGS: 55 23:46:54 -392.718504 10.8326 BFGS: 56 23:46:54 -397.249149 10.5424 BFGS: 57 23:46:54 -400.616491 10.6310 BFGS: 58 23:46:55 -401.684619 10.6680 BFGS: 59 23:46:55 -402.670355 10.7031 BFGS: 60 23:46:55 -403.642345 10.7383 BFGS: 61 23:46:55 -404.607865 10.7734 BFGS: 62 23:46:55 -405.569300 10.8088 BFGS: 63 23:46:55 -406.527287 10.8600 BFGS: 64 23:46:55 -407.482514 11.0058 BFGS: 65 23:46:55 -408.437060 11.1597 BFGS: 66 23:46:55 -409.392727 11.3137 BFGS: 67 23:46:55 -410.349080 11.4689 BFGS: 68 23:46:55 -411.306090 11.6245 BFGS: 69 23:46:55 -412.263478 11.7792 BFGS: 70 23:46:55 -413.221342 11.9368 BFGS: 71 23:46:55 -414.179180 12.0954 BFGS: 72 23:46:55 -415.136800 12.2550 BFGS: 73 23:46:55 -416.094004 12.4158 BFGS: 74 23:46:55 -417.050610 12.5779 BFGS: 75 23:46:55 -418.006539 12.7438 BFGS: 76 23:46:55 -418.962068 12.9085 BFGS: 77 23:46:55 -419.916452 13.0752 BFGS: 78 23:46:55 -420.869592 13.2435 BFGS: 79 23:46:55 -421.821308 13.4138 BFGS: 80 23:46:55 -422.771507 13.5859 BFGS: 81 23:46:55 -423.720038 13.7600 BFGS: 82 23:46:55 -424.666822 13.9360 BFGS: 83 23:46:55 -425.611732 14.1141 BFGS: 84 23:46:55 -426.554760 14.2937 BFGS: 85 23:46:55 -427.495921 14.4764 BFGS: 86 23:46:55 -428.435032 14.6607 BFGS: 87 23:46:55 -429.371928 14.8473 BFGS: 88 23:46:55 -430.306660 15.0360 BFGS: 89 23:46:55 -431.238722 15.2272 BFGS: 90 23:46:55 -432.168792 15.4201 BFGS: 91 23:46:55 -433.096055 15.6150 BFGS: 92 23:46:55 -434.021016 15.8112 BFGS: 93 23:46:55 -434.943751 16.0116 BFGS: 94 23:46:56 -435.863912 16.2092 BFGS: 95 23:46:56 -436.780954 16.4137 BFGS: 96 23:46:56 -437.695069 16.6171 BFGS: 97 23:46:56 -438.606568 16.8254 BFGS: 98 23:46:56 -439.516157 17.0306 BFGS: 99 23:46:56 -440.422842 17.2403 BFGS: 100 23:46:56 -441.327375 17.4467 BFGS: 101 23:46:56 -442.228692 17.6599 BFGS: 102 23:46:56 -443.128072 17.8663 BFGS: 103 23:46:56 -444.023756 18.0835 BFGS: 104 23:46:56 -444.917904 18.2884 BFGS: 105 23:46:56 -445.807721 18.5101 BFGS: 106 23:46:56 -446.696739 18.7131 BFGS: 107 23:46:56 -447.580738 18.9393 BFGS: 108 23:46:56 -448.463997 19.1449 BFGS: 109 23:46:56 -449.343055 19.3667 BFGS: 110 23:46:56 -450.220326 19.5738 BFGS: 111 23:46:56 -451.094294 19.7928 BFGS: 112 23:46:56 -451.965872 20.0040 BFGS: 113 23:46:56 -452.833977 20.2209 BFGS: 114 23:46:56 -453.699457 20.4340 BFGS: 115 23:46:56 -454.561465 20.6514 BFGS: 116 23:46:56 -455.421280 20.8663 BFGS: 117 23:46:56 -456.278174 21.0809 BFGS: 118 23:46:56 -457.132316 21.2930 BFGS: 119 23:46:56 -457.983538 21.5082 BFGS: 120 23:46:56 -458.832531 21.7187 BFGS: 121 23:46:56 -459.678560 21.9321 BFGS: 122 23:46:56 -460.522084 22.1427 BFGS: 123 23:46:56 -461.362884 22.3551 BFGS: 124 23:46:56 -462.201323 22.5654 BFGS: 125 23:46:56 -463.037299 22.7770 BFGS: 126 23:46:56 -463.871125 22.9871 BFGS: 127 23:46:56 -464.703061 23.1976 BFGS: 128 23:46:57 -465.532813 23.4086 BFGS: 129 23:46:57 -466.360963 23.6200 BFGS: 130 23:46:57 -467.187690 23.8312 BFGS: 131 23:46:57 -468.013248 24.0396 BFGS: 132 23:46:57 -468.837598 24.2525 BFGS: 133 23:46:57 -469.661435 24.4652 BFGS: 134 23:46:57 -470.484737 24.6790 BFGS: 135 23:46:57 -471.307658 24.8920 BFGS: 136 23:46:57 -472.129901 25.1072 BFGS: 137 23:46:57 -472.951902 25.3227 BFGS: 138 23:46:57 -473.773611 25.5396 BFGS: 139 23:46:57 -474.595120 25.7567 BFGS: 140 23:46:57 -475.416380 25.9754 BFGS: 141 23:46:57 -476.237579 26.1962 BFGS: 142 23:46:57 -477.059699 26.4159 BFGS: 143 23:46:57 -477.882795 26.6355 BFGS: 144 23:46:57 -478.707026 26.8558 BFGS: 145 23:46:57 -479.532095 27.0742 BFGS: 146 23:46:57 -480.358898 27.2934 BFGS: 147 23:46:57 -481.188725 27.5102 BFGS: 148 23:46:57 -482.022729 27.7316 BFGS: 149 23:46:57 -482.863840 27.9436 BFGS: 150 23:46:57 -483.715440 28.1663 BFGS: 151 23:46:57 -484.588166 28.3575 BFGS: 152 23:46:57 -485.487562 28.5601 BFGS: 153 23:46:57 -486.420183 28.6929 BFGS: 154 23:46:57 -487.382462 28.8478 BFGS: 155 23:46:57 -488.379246 28.9129 BFGS: 156 23:46:57 -489.405201 29.0055 BFGS: 157 23:46:57 -490.468573 29.0074 BFGS: 158 23:46:57 -491.563324 29.0302 BFGS: 159 23:46:58 -492.696251 28.9710 BFGS: 160 23:46:58 -493.865732 28.9121 BFGS: 161 23:46:58 -495.079478 28.7806 BFGS: 162 23:46:58 -496.334556 28.6348 BFGS: 163 23:46:58 -497.635992 28.4245 BFGS: 164 23:46:58 -498.983229 28.1926 BFGS: 165 23:46:58 -500.384747 27.8983 BFGS: 166 23:46:58 -501.842036 27.5738 BFGS: 167 23:46:58 -503.365186 27.1886 BFGS: 168 23:46:58 -504.949517 26.7719 BFGS: 169 23:46:58 -506.604029 26.2991 BFGS: 170 23:46:58 -508.333064 25.8011 BFGS: 171 23:46:58 -510.147025 25.2480 BFGS: 172 23:46:58 -512.043680 24.6803 BFGS: 173 23:46:58 -514.026002 24.0717 BFGS: 174 23:46:58 -516.092837 23.4726 BFGS: 175 23:46:58 -518.231596 22.8574 BFGS: 176 23:46:58 -520.427331 22.2989 BFGS: 177 23:46:58 -522.641730 21.7613 BFGS: 178 23:46:58 -524.855275 21.3412 BFGS: 179 23:46:58 -527.005969 20.9680 BFGS: 180 23:46:58 -529.093976 20.7683 BFGS: 181 23:46:58 -531.078993 20.5944 BFGS: 182 23:46:58 -532.991772 20.6345 BFGS: 183 23:46:58 -534.813251 20.6453 BFGS: 184 23:46:58 -536.595997 20.9096 BFGS: 185 23:46:58 -538.307413 21.0779 BFGS: 186 23:46:58 -540.022058 21.5273 BFGS: 187 23:46:58 -541.695538 21.8330 BFGS: 188 23:46:58 -543.405355 22.3869 BFGS: 189 23:46:59 -545.108006 22.7934 BFGS: 190 23:46:59 -546.843019 23.3546 BFGS: 191 23:46:59 -548.577545 23.7807 BFGS: 192 23:46:59 -550.337257 24.2711 BFGS: 193 23:46:59 -552.090966 24.6513 BFGS: 194 23:46:59 -553.824325 25.0533 BFGS: 195 23:46:59 -555.523249 25.3956 BFGS: 196 23:46:59 -557.185105 25.7773 BFGS: 197 23:46:59 -558.797527 26.1748 BFGS: 198 23:46:59 -560.359816 26.6608 BFGS: 199 23:46:59 -561.864071 27.2376 BFGS: 200 23:46:59 -563.284833 27.9360 BFGS: 201 23:46:59 -564.575848 28.7192 BFGS: 202 23:46:59 -565.665229 29.5299 BFGS: 203 23:46:59 -566.689140 30.3088 BFGS: 204 23:46:59 -567.908027 31.2026 BFGS: 205 23:46:59 -569.711931 32.3641 BFGS: 206 23:46:59 -571.358523 33.3971 BFGS: 207 23:46:59 -573.368420 34.4910 BFGS: 208 23:46:59 -575.490930 35.5407 BFGS: 209 23:46:59 -578.058000 36.6262 BFGS: 210 23:46:59 -581.059617 37.7025 BFGS: 211 23:46:59 -584.818985 38.7984 BFGS: 212 23:46:59 -589.618023 39.8657 BFGS: 213 23:46:59 -596.032668 40.8522 BFGS: 214 23:46:59 -603.604111 41.5050 BFGS: 215 23:46:59 -612.236629 41.7407 BFGS: 216 23:46:59 -621.902584 41.5161 BFGS: 217 23:47:00 -632.535307 40.8250 BFGS: 218 23:47:00 -644.016617 39.6721 BFGS: 219 23:47:00 -656.214961 38.1125 BFGS: 220 23:47:00 -668.918055 36.1767 BFGS: 221 23:47:00 -681.821267 33.9057 BFGS: 222 23:47:00 -691.903076 31.4425 BFGS: 223 23:47:00 -703.711239 31.1902 BFGS: 224 23:47:00 -715.033331 32.7782 BFGS: 225 23:47:00 -725.402811 34.3049 BFGS: 226 23:47:00 -732.073890 35.3305 BFGS: 227 23:47:00 -735.233388 35.7452 BFGS: 228 23:47:00 -737.633336 35.9952 BFGS: 229 23:47:00 -739.778225 36.1684 BFGS: 230 23:47:00 -741.810237 36.3079 BFGS: 231 23:47:00 -743.783373 36.4284 BFGS: 232 23:47:00 -745.722527 36.5370 BFGS: 233 23:47:00 -747.640890 36.6375 BFGS: 234 23:47:00 -749.545725 36.7322 BFGS: 235 23:47:00 -751.441705 36.8264 BFGS: 236 23:47:00 -753.331567 36.9212 BFGS: 237 23:47:00 -755.218085 37.0078 BFGS: 238 23:47:00 -757.101640 37.0869 BFGS: 239 23:47:00 -758.983315 37.1677 BFGS: 240 23:47:00 -760.863908 37.2403 BFGS: 241 23:47:00 -762.743503 37.3129 BFGS: 242 23:47:00 -764.622276 37.3872 BFGS: 243 23:47:00 -766.500379 37.4490 BFGS: 244 23:47:00 -768.377878 37.5110 BFGS: 245 23:47:01 -770.254778 37.5688 BFGS: 246 23:47:01 -772.130967 37.6181 BFGS: 247 23:47:01 -774.006531 37.6630 BFGS: 248 23:47:01 -775.881388 37.7032 BFGS: 249 23:47:01 -777.755426 37.7385 BFGS: 250 23:47:01 -779.628513 37.7686 BFGS: 251 23:47:01 -781.500495 37.7933 BFGS: 252 23:47:01 -783.371199 37.8123 BFGS: 253 23:47:01 -785.240434 37.8254 BFGS: 254 23:47:01 -787.107990 37.8324 BFGS: 255 23:47:01 -788.973641 37.8330 BFGS: 256 23:47:01 -790.837145 37.8270 BFGS: 257 23:47:01 -792.698243 37.8140 BFGS: 258 23:47:01 -794.556660 37.7939 BFGS: 259 23:47:01 -796.412106 37.7663 BFGS: 260 23:47:01 -798.264274 37.7310 BFGS: 261 23:47:01 -800.112844 37.6877 BFGS: 262 23:47:01 -801.957480 37.6362 BFGS: 263 23:47:01 -803.798691 37.6069 BFGS: 264 23:47:01 -805.635565 37.5489 BFGS: 265 23:47:01 -807.466824 37.4704 BFGS: 266 23:47:01 -809.292724 37.3825 BFGS: 267 23:47:01 -811.112956 37.2921 BFGS: 268 23:47:01 -812.927040 37.1842 BFGS: 269 23:47:01 -814.734892 37.0818 BFGS: 270 23:47:01 -816.535536 36.9527 BFGS: 271 23:47:01 -818.328655 36.8171 BFGS: 272 23:47:02 -820.114258 36.6656 BFGS: 273 23:47:02 -821.891547 36.5068 BFGS: 274 23:47:02 -823.659782 36.4125 BFGS: 275 23:47:02 -825.418477 36.7549 BFGS: 276 23:47:02 -827.167112 37.0954 BFGS: 277 23:47:02 -828.905164 37.4338 BFGS: 278 23:47:02 -830.632300 37.7698 BFGS: 279 23:47:02 -832.347960 38.1050 BFGS: 280 23:47:02 -834.051592 38.4368 BFGS: 281 23:47:02 -835.743015 38.7663 BFGS: 282 23:47:02 -837.421271 39.0927 BFGS: 283 23:47:02 -839.085622 39.4168 BFGS: 284 23:47:02 -840.735460 39.7376 BFGS: 285 23:47:02 -842.370391 40.0552 BFGS: 286 23:47:02 -843.989805 40.3696 BFGS: 287 23:47:02 -845.593052 40.6800 BFGS: 288 23:47:02 -847.180417 40.9886 BFGS: 289 23:47:02 -848.750768 41.2910 BFGS: 290 23:47:02 -850.303083 41.5871 BFGS: 291 23:47:02 -851.836815 41.8816 BFGS: 292 23:47:02 -853.351577 42.1693 BFGS: 293 23:47:02 -854.846243 42.4539 BFGS: 294 23:47:02 -856.320600 42.7328 BFGS: 295 23:47:02 -857.774421 43.0063 BFGS: 296 23:47:02 -859.206861 43.2741 BFGS: 297 23:47:03 -860.618856 43.5352 BFGS: 298 23:47:03 -862.007487 43.7888 BFGS: 299 23:47:03 -863.373202 44.0373 BFGS: 300 23:47:03 -864.715709 44.2780 BFGS: 301 23:47:03 -866.034617 44.5113 BFGS: 302 23:47:03 -867.330084 44.7330 BFGS: 303 23:47:03 -868.601257 44.9502 BFGS: 304 23:47:03 -869.847957 45.1567 BFGS: 305 23:47:03 -871.070031 45.3535 BFGS: 306 23:47:03 -872.267378 45.5391 BFGS: 307 23:47:03 -873.440061 45.7113 BFGS: 308 23:47:03 -874.588537 45.8727 BFGS: 309 23:47:03 -875.712433 46.0232 BFGS: 310 23:47:03 -876.812502 46.1574 BFGS: 311 23:47:03 -877.888995 46.2769 BFGS: 312 23:47:03 -878.944167 46.3769 BFGS: 313 23:47:03 -879.975757 46.4631 BFGS: 314 23:47:03 -880.986629 46.5295 BFGS: 315 23:47:03 -881.978148 46.5733 BFGS: 316 23:47:03 -882.951913 46.5961 BFGS: 317 23:47:03 -883.910089 46.5909 BFGS: 318 23:47:03 -884.855505 46.5559 BFGS: 319 23:47:03 -885.790356 46.4937 BFGS: 320 23:47:03 -886.718490 46.3978 BFGS: 321 23:47:04 -887.643972 46.2634 BFGS: 322 23:47:04 -888.571545 46.0889 BFGS: 323 23:47:04 -889.506747 45.8675 BFGS: 324 23:47:04 -890.455751 45.5966 BFGS: 325 23:47:04 -891.425753 45.2668 BFGS: 326 23:47:04 -892.424910 44.8765 BFGS: 327 23:47:04 -893.462203 44.4146 BFGS: 328 23:47:04 -894.548151 44.0353 BFGS: 329 23:47:04 -895.694338 43.8923 BFGS: 330 23:47:04 -896.913775 43.6477 BFGS: 331 23:47:04 -898.221041 43.3193 BFGS: 332 23:47:04 -899.632661 42.8557 BFGS: 333 23:47:04 -901.167254 42.2858 BFGS: 334 23:47:04 -902.846327 41.5299 BFGS: 335 23:47:04 -904.694979 40.6323 BFGS: 336 23:47:04 -906.743035 39.4812 BFGS: 337 23:47:04 -909.026874 38.1240 BFGS: 338 23:47:04 -911.296168 36.6080 BFGS: 339 23:47:04 -913.487181 35.0931 BFGS: 340 23:47:04 -915.614866 33.4852 BFGS: 341 23:47:04 -917.681341 31.8784 BFGS: 342 23:47:04 -919.687202 30.2118 BFGS: 343 23:47:04 -921.626095 28.5483 BFGS: 344 23:47:04 -923.491541 26.8532 BFGS: 345 23:47:05 -925.270813 25.1655 BFGS: 346 23:47:05 -926.956767 23.4721 BFGS: 347 23:47:05 -928.542159 21.7930 BFGS: 348 23:47:05 -930.019305 20.1189 BFGS: 349 23:47:05 -931.381923 18.4627 BFGS: 350 23:47:05 -932.621804 16.8327 BFGS: 351 23:47:05 -933.737888 15.2229 BFGS: 352 23:47:05 -934.728462 13.6385 BFGS: 353 23:47:05 -935.592514 12.0814 BFGS: 354 23:47:05 -936.330710 10.5490 BFGS: 355 23:47:05 -936.944910 9.0435 BFGS: 356 23:47:05 -937.438378 7.5630 BFGS: 357 23:47:05 -937.815999 6.1042 BFGS: 358 23:47:05 -938.085012 4.9750 BFGS: 359 23:47:05 -938.257336 5.0355 BFGS: 360 23:47:05 -938.352150 4.7412 BFGS: 361 23:47:05 -938.421411 4.1273 BFGS: 362 23:47:05 -938.559472 2.4074 BFGS: 363 23:47:05 -938.639278 1.9023 BFGS: 364 23:47:05 -938.670748 1.1509 BFGS: 365 23:47:05 -938.681821 0.7809 BFGS: 366 23:47:05 -938.691437 0.8354 BFGS: 367 23:47:05 -938.700291 0.5971 BFGS: 368 23:47:05 -938.704150 0.2347 BFGS: 369 23:47:06 -938.704864 0.1451 BFGS: 370 23:47:06 -938.705007 0.1200 BFGS: 371 23:47:06 -938.705130 0.0845 BFGS: 372 23:47:06 -938.705210 0.0448 BFGS: 373 23:47:06 -938.705235 0.0281 BFGS: 374 23:47:06 -938.705239 0.0212 BFGS: 375 23:47:06 -938.705242 0.0171 BFGS: 376 23:47:06 -938.705244 0.0155 BFGS: 377 23:47:06 -938.705246 0.0156 BFGS: 378 23:47:06 -938.705248 0.0139 BFGS: 379 23:47:06 -938.705251 0.0097 BFGS: 380 23:47:06 -938.705254 0.0047 BFGS: 381 23:47:06 -938.705255 0.0048 BFGS: 382 23:47:06 -938.705255 0.0035 BFGS: 383 23:47:06 -938.705255 0.0020 BFGS: 384 23:47:06 -938.705255 0.0010 BFGS: 385 23:47:06 -938.705255 0.0003 BFGS: 386 23:47:06 -938.705255 0.0000 BFGS: 387 23:47:06 -938.705255 0.0000 BFGS: 388 23:47:06 -938.705255 0.0000 BFGS: 389 23:47:06 -938.705255 0.0000 BFGS: 390 23:47:06 -938.705255 0.0000 BFGS: 391 23:47:06 -938.705255 0.0000 Minimization converged after 391 steps. Maximum force component: 7.562970457862392e-09 eV/Angstrom Maximum stress component: 1.268456147248752e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.55406094e-01 7.94432619e-32 0.00000000e+00] [1.00000000e+00 5.55406094e-01 0.00000000e+00] [4.44593906e-01 4.44593906e-01 0.00000000e+00] [4.44593906e-01 1.32535373e-32 0.00000000e+00] [1.00000000e+00 4.44593906e-01 2.83408785e-33] [5.55406094e-01 5.55406094e-01 4.17377434e-32] [7.41758822e-01 2.58241178e-01 0.00000000e+00] [7.41758822e-01 4.83517644e-01 0.00000000e+00] [5.16482356e-01 2.58241178e-01 0.00000000e+00] [2.58241178e-01 7.41758822e-01 0.00000000e+00] [2.58241178e-01 5.16482356e-01 4.75900531e-35] [4.83517644e-01 7.41758822e-01 0.00000000e+00] [3.72810855e-01 6.27189145e-01 0.00000000e+00] [3.72810855e-01 7.45621710e-01 0.00000000e+00] [2.54378290e-01 6.27189145e-01 0.00000000e+00] [6.27189145e-01 3.72810855e-01 0.00000000e+00] [6.27189145e-01 2.54378290e-01 1.01909447e-34] [7.45621710e-01 3.72810855e-01 1.19014326e-34] [7.03851114e-01 2.96148886e-01 5.00000000e-01] [7.03851114e-01 4.07702227e-01 5.00000000e-01] [5.92297773e-01 2.96148886e-01 5.00000000e-01] [2.96148886e-01 7.03851114e-01 5.00000000e-01] [2.96148886e-01 5.92297773e-01 5.00000000e-01] [4.07702227e-01 7.03851114e-01 5.00000000e-01] [6.54497528e-01 1.28114326e-01 5.00000000e-01] [8.71885674e-01 5.26383202e-01 5.00000000e-01] [4.73616798e-01 3.45502472e-01 5.00000000e-01] [3.45502472e-01 8.71885674e-01 5.00000000e-01] [1.28114326e-01 4.73616798e-01 5.00000000e-01] [5.26383202e-01 6.54497528e-01 5.00000000e-01] [1.28114326e-01 6.54497528e-01 5.00000000e-01] [5.26383202e-01 8.71885674e-01 5.00000000e-01] [3.45502472e-01 4.73616798e-01 5.00000000e-01] [8.71885674e-01 3.45502472e-01 5.00000000e-01] [4.73616798e-01 1.28114326e-01 5.00000000e-01] [6.54497528e-01 5.26383202e-01 5.00000000e-01]] cellpar = Cell([[11.410034604527684, 1.0436787042942438e-17, -3.6807253404486766e-35], [-5.705017302263842, 9.881379825580447, 2.4138555844247163e-35], [-1.2149781564377209e-35, 1.345780481605355e-35, 2.1315384067204803]]) forces = [[ 7.56297046e-09 6.75157383e-27 -2.69037971e-29] [-3.78148523e-09 6.54972454e-09 3.58717294e-29] [-3.78148523e-09 -6.54972454e-09 -8.96793236e-30] [-7.56297046e-09 -6.79314735e-27 2.43971364e-44] [ 3.78148523e-09 -6.54972454e-09 -1.79358647e-29] [ 3.78148523e-09 6.54972454e-09 1.79358647e-29] [-6.54115327e-09 3.77653660e-09 -1.79358647e-29] [ 2.19670841e-25 -7.55307320e-09 8.96793236e-30] [ 6.54115327e-09 3.77653660e-09 -1.79358647e-29] [ 6.54115327e-09 -3.77653660e-09 4.03556956e-29] [ 3.70214122e-25 7.55307320e-09 -1.79358647e-29] [-6.54115327e-09 -3.77653660e-09 1.34518985e-29] [-2.68287342e-09 1.54895769e-09 -2.24198309e-29] [ 3.92285986e-25 -3.09791538e-09 -4.48396618e-30] [ 2.68287342e-09 1.54895769e-09 2.24198309e-29] [ 2.68287342e-09 -1.54895769e-09 4.48396618e-30] [-3.92285986e-25 3.09791538e-09 4.48396618e-30] [-2.68287342e-09 -1.54895769e-09 4.48396618e-30] [-5.84684633e-10 3.37567830e-10 -3.58717294e-29] [ 2.04012507e-26 -6.75135661e-10 8.96793236e-30] [ 5.84684633e-10 3.37567830e-10 8.96793236e-30] [ 5.84684633e-10 -3.37567830e-10 1.79358647e-29] [-2.04012507e-26 6.75135661e-10 -4.03556956e-29] [-5.84684633e-10 -3.37567830e-10 -1.79358647e-29] [-2.62213024e-09 -6.03164402e-09 -2.98990443e-09] [ 6.53462207e-09 7.44990606e-10 -2.98990443e-09] [-3.91249183e-09 5.28665341e-09 -2.98990443e-09] [ 2.62213024e-09 6.03164402e-09 -2.98990443e-09] [-6.53462207e-09 -7.44990606e-10 -2.98990443e-09] [ 3.91249183e-09 -5.28665341e-09 -2.98990443e-09] [-3.91249183e-09 -5.28665341e-09 2.98990443e-09] [-2.62213024e-09 6.03164402e-09 2.98990443e-09] [ 6.53462207e-09 -7.44990606e-10 2.98990443e-09] [ 3.91249183e-09 5.28665341e-09 2.98990443e-09] [ 2.62213024e-09 -6.03164402e-09 2.98990443e-09] [-6.53462207e-09 7.44990606e-10 2.98990443e-09]] stress = [ 8.43940121e-11 8.43940121e-11 -1.26845615e-10 2.49688430e-32 4.63529032e-46 -9.61095610e-27] energy per atom = -26.075145980191927 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.61402239 0. 0. ] [0.60800398 0.39199602 0. ] [0.20719885 0.79280115 0. ] [0.55276763 0.44723237 0.5 ] [0.51951883 0.86883321 0.15651577]] spacegroup = 177 cell = [[13.1572, 0, 0], [-6.5786, 11.394469442673, 0], [0, 0, 3.8922]] ========================================= Step Time Energy fmax BFGS: 0 23:47:08 -225.655354 56.8585 BFGS: 1 23:47:08 -245.798089 27.5118 BFGS: 2 23:47:08 -257.126006 24.4336 BFGS: 3 23:47:08 -262.818863 20.6669 BFGS: 4 23:47:08 -267.875698 18.5251 BFGS: 5 23:47:08 -272.934718 16.8209 BFGS: 6 23:47:08 -278.084969 15.7737 BFGS: 7 23:47:08 -283.493924 15.5246 BFGS: 8 23:47:08 -289.367574 16.0906 BFGS: 9 23:47:08 -295.850496 17.0444 BFGS: 10 23:47:08 -302.769531 16.6188 BFGS: 11 23:47:08 -309.003338 8.9753 BFGS: 12 23:47:08 -310.582761 23.8850 BFGS: 13 23:47:08 -312.321353 7.2211 BFGS: 14 23:47:08 -313.688520 7.1523 BFGS: 15 23:47:08 -314.713219 7.2223 BFGS: 16 23:47:08 -316.700431 6.9296 BFGS: 17 23:47:08 -318.863016 6.5096 BFGS: 18 23:47:09 -321.727730 6.2217 BFGS: 19 23:47:09 -324.664952 7.3250 BFGS: 20 23:47:09 -327.118447 8.1552 BFGS: 21 23:47:09 -330.344513 9.5504 BFGS: 22 23:47:09 -333.803761 15.4992 BFGS: 23 23:47:09 -336.558893 29.7541 BFGS: 24 23:47:09 -340.886556 8.2982 BFGS: 25 23:47:09 -344.181219 7.0198 BFGS: 26 23:47:09 -347.402045 6.6531 BFGS: 27 23:47:09 -350.641156 6.9090 BFGS: 28 23:47:09 -353.952574 8.1754 BFGS: 29 23:47:09 -357.220580 9.8060 BFGS: 30 23:47:09 -360.596509 11.8279 BFGS: 31 23:47:09 -364.279729 14.1030 BFGS: 32 23:47:09 -368.512025 15.7699 BFGS: 33 23:47:09 -372.751475 14.3351 BFGS: 34 23:47:09 -374.865271 14.2002 BFGS: 35 23:47:09 -376.226105 12.4803 BFGS: 36 23:47:09 -377.142197 11.6853 BFGS: 37 23:47:09 -377.793805 10.8997 BFGS: 38 23:47:09 -378.343481 10.4303 BFGS: 39 23:47:09 -378.833523 10.0500 BFGS: 40 23:47:09 -379.294439 9.7417 BFGS: 41 23:47:09 -379.736150 9.4718 BFGS: 42 23:47:09 -380.164401 9.2272 BFGS: 43 23:47:09 -380.581963 8.9983 BFGS: 44 23:47:09 -380.990455 8.7796 BFGS: 45 23:47:09 -381.390830 8.5672 BFGS: 46 23:47:09 -381.783705 8.3587 BFGS: 47 23:47:09 -382.169514 8.1525 BFGS: 48 23:47:09 -382.548604 7.9455 BFGS: 49 23:47:09 -382.921426 7.7415 BFGS: 50 23:47:09 -383.287782 7.5601 BFGS: 51 23:47:09 -383.648481 7.3852 BFGS: 52 23:47:09 -384.003734 7.2098 BFGS: 53 23:47:09 -384.353773 7.0349 BFGS: 54 23:47:10 -384.698863 6.8607 BFGS: 55 23:47:10 -385.039287 6.6873 BFGS: 56 23:47:10 -385.375343 6.5147 BFGS: 57 23:47:10 -385.707342 6.3432 BFGS: 58 23:47:10 -386.035604 6.1728 BFGS: 59 23:47:10 -386.360454 6.0037 BFGS: 60 23:47:10 -386.682223 5.8360 BFGS: 61 23:47:10 -387.001238 5.6697 BFGS: 62 23:47:10 -387.317954 5.5049 BFGS: 63 23:47:10 -387.632857 5.3447 BFGS: 64 23:47:10 -387.946092 5.1826 BFGS: 65 23:47:10 -388.257888 5.0887 BFGS: 66 23:47:10 -388.568496 5.1084 BFGS: 67 23:47:10 -388.878158 5.1290 BFGS: 68 23:47:10 -389.187115 5.1505 BFGS: 69 23:47:10 -389.495611 5.1728 BFGS: 70 23:47:10 -389.803981 5.1956 BFGS: 71 23:47:10 -390.112555 5.2317 BFGS: 72 23:47:10 -390.421763 5.2556 BFGS: 73 23:47:10 -390.730734 5.2805 BFGS: 74 23:47:10 -391.039799 5.3061 BFGS: 75 23:47:10 -391.349017 5.3326 BFGS: 76 23:47:10 -391.658503 5.3600 BFGS: 77 23:47:10 -391.968423 5.3922 BFGS: 78 23:47:10 -392.279201 5.4213 BFGS: 79 23:47:10 -392.590469 5.4517 BFGS: 80 23:47:10 -392.902467 5.4831 BFGS: 81 23:47:10 -393.215304 5.5157 BFGS: 82 23:47:10 -393.529126 5.5496 BFGS: 83 23:47:10 -393.844065 5.5847 BFGS: 84 23:47:10 -394.160259 5.6210 BFGS: 85 23:47:10 -394.477846 5.6587 BFGS: 86 23:47:10 -394.796981 5.7032 BFGS: 87 23:47:10 -395.118087 5.7436 BFGS: 88 23:47:10 -395.440963 5.7854 BFGS: 89 23:47:10 -395.765779 5.8288 BFGS: 90 23:47:10 -396.092672 5.8736 BFGS: 91 23:47:10 -396.421784 5.9199 BFGS: 92 23:47:11 -396.753251 5.9678 BFGS: 93 23:47:11 -397.087207 6.0172 BFGS: 94 23:47:11 -397.423784 6.0682 BFGS: 95 23:47:11 -397.763111 6.1207 BFGS: 96 23:47:11 -398.105795 6.1862 BFGS: 97 23:47:11 -398.451295 6.2419 BFGS: 98 23:47:11 -398.800021 6.2990 BFGS: 99 23:47:11 -399.152009 6.3578 BFGS: 100 23:47:11 -399.507623 6.4289 BFGS: 101 23:47:11 -399.867033 6.4911 BFGS: 102 23:47:11 -400.230054 6.5548 BFGS: 103 23:47:11 -400.596754 6.6201 BFGS: 104 23:47:11 -400.967239 6.6869 BFGS: 105 23:47:11 -401.341597 6.7553 BFGS: 106 23:47:11 -401.719919 6.8252 BFGS: 107 23:47:11 -402.102288 6.8966 BFGS: 108 23:47:11 -402.488786 6.9695 BFGS: 109 23:47:11 -402.879490 7.0439 BFGS: 110 23:47:11 -403.274471 7.1197 BFGS: 111 23:47:11 -403.673932 7.1994 BFGS: 112 23:47:11 -404.077950 7.2781 BFGS: 113 23:47:11 -404.486420 7.3581 BFGS: 114 23:47:11 -404.899404 7.4395 BFGS: 115 23:47:11 -405.316956 7.5221 BFGS: 116 23:47:11 -405.739663 7.6233 BFGS: 117 23:47:11 -406.167327 7.7206 BFGS: 118 23:47:11 -406.600079 7.8070 BFGS: 119 23:47:11 -407.037661 7.8946 BFGS: 120 23:47:11 -407.480255 7.9833 BFGS: 121 23:47:11 -407.928664 8.0738 BFGS: 122 23:47:11 -408.381591 8.1654 BFGS: 123 23:47:11 -408.839257 8.2578 BFGS: 124 23:47:11 -409.301819 8.3511 BFGS: 125 23:47:11 -409.769882 8.4456 BFGS: 126 23:47:11 -410.242667 8.5411 BFGS: 127 23:47:12 -410.720337 8.6408 BFGS: 128 23:47:12 -411.203129 8.7379 BFGS: 129 23:47:12 -411.690847 8.8359 BFGS: 130 23:47:12 -412.183519 8.9346 BFGS: 131 23:47:12 -412.681176 9.0341 BFGS: 132 23:47:12 -413.183835 9.1343 BFGS: 133 23:47:12 -413.691515 9.2353 BFGS: 134 23:47:12 -414.204229 9.3369 BFGS: 135 23:47:12 -414.721990 9.4393 BFGS: 136 23:47:12 -415.244925 9.5423 BFGS: 137 23:47:12 -415.773436 9.6462 BFGS: 138 23:47:12 -416.306936 9.7507 BFGS: 139 23:47:12 -416.845498 9.8557 BFGS: 140 23:47:12 -417.389247 9.9696 BFGS: 141 23:47:12 -417.938219 10.0757 BFGS: 142 23:47:12 -418.492354 10.1824 BFGS: 143 23:47:12 -419.051637 10.2896 BFGS: 144 23:47:12 -419.616188 10.4007 BFGS: 145 23:47:12 -420.186073 10.5091 BFGS: 146 23:47:12 -420.761132 10.6180 BFGS: 147 23:47:12 -421.341429 10.7291 BFGS: 148 23:47:12 -421.926958 10.8389 BFGS: 149 23:47:12 -422.517737 10.9491 BFGS: 150 23:47:12 -423.114001 11.0682 BFGS: 151 23:47:12 -423.715563 11.1795 BFGS: 152 23:47:12 -424.322484 11.2912 BFGS: 153 23:47:12 -424.934720 11.4035 BFGS: 154 23:47:12 -425.552293 11.5162 BFGS: 155 23:47:12 -426.175209 11.6294 BFGS: 156 23:47:12 -426.803495 11.7432 BFGS: 157 23:47:12 -427.437280 11.8574 BFGS: 158 23:47:12 -428.076475 11.9721 BFGS: 159 23:47:12 -428.721091 12.0872 BFGS: 160 23:47:12 -429.371228 12.2060 BFGS: 161 23:47:12 -430.026991 12.3221 BFGS: 162 23:47:12 -430.688213 12.4387 BFGS: 163 23:47:13 -431.354940 12.5558 BFGS: 164 23:47:13 -432.027199 12.6733 BFGS: 165 23:47:13 -432.705285 12.8158 BFGS: 166 23:47:13 -433.389822 12.9346 BFGS: 167 23:47:13 -434.080048 13.0538 BFGS: 168 23:47:13 -434.776028 13.1767 BFGS: 169 23:47:13 -435.477665 13.2967 BFGS: 170 23:47:13 -436.185031 13.4173 BFGS: 171 23:47:13 -436.898154 13.5384 BFGS: 172 23:47:13 -437.617050 13.6600 BFGS: 173 23:47:13 -438.341748 13.7821 BFGS: 174 23:47:13 -439.072335 13.9127 BFGS: 175 23:47:13 -439.808945 14.0360 BFGS: 176 23:47:13 -440.551539 14.1596 BFGS: 177 23:47:13 -441.300052 14.2839 BFGS: 178 23:47:13 -442.054538 14.4086 BFGS: 179 23:47:13 -442.815003 14.5340 BFGS: 180 23:47:13 -443.581489 14.6598 BFGS: 181 23:47:13 -444.354021 14.7863 BFGS: 182 23:47:13 -445.132633 14.9132 BFGS: 183 23:47:13 -445.917356 15.0408 BFGS: 184 23:47:13 -446.708225 15.1689 BFGS: 185 23:47:13 -447.505421 15.3038 BFGS: 186 23:47:13 -448.309170 15.4331 BFGS: 187 23:47:13 -449.119137 15.5631 BFGS: 188 23:47:13 -449.935371 15.6936 BFGS: 189 23:47:13 -450.757916 15.8247 BFGS: 190 23:47:13 -451.586807 15.9564 BFGS: 191 23:47:13 -452.422079 16.0886 BFGS: 192 23:47:13 -453.263768 16.2215 BFGS: 193 23:47:13 -454.111909 16.3550 BFGS: 194 23:47:13 -454.966538 16.4890 BFGS: 195 23:47:13 -455.827690 16.6237 BFGS: 196 23:47:14 -456.695401 16.7590 BFGS: 197 23:47:14 -457.569706 16.8949 BFGS: 198 23:47:14 -458.450642 17.0315 BFGS: 199 23:47:14 -459.338244 17.1686 BFGS: 200 23:47:14 -460.232548 17.3064 BFGS: 201 23:47:14 -461.133591 17.4448 BFGS: 202 23:47:14 -462.041408 17.5838 BFGS: 203 23:47:14 -462.956035 17.7234 BFGS: 204 23:47:14 -463.877510 17.8637 BFGS: 205 23:47:14 -464.805868 18.0046 BFGS: 206 23:47:14 -465.741144 18.1462 BFGS: 207 23:47:14 -466.683376 18.2883 BFGS: 208 23:47:14 -467.632600 18.4311 BFGS: 209 23:47:14 -468.588850 18.5746 BFGS: 210 23:47:14 -469.552516 18.7388 BFGS: 211 23:47:14 -470.524531 18.8940 BFGS: 212 23:47:14 -471.503739 19.0488 BFGS: 213 23:47:14 -472.489526 19.1978 BFGS: 214 23:47:14 -473.483319 19.3484 BFGS: 215 23:47:14 -474.484538 19.4962 BFGS: 216 23:47:14 -475.493278 19.6443 BFGS: 217 23:47:14 -476.509325 19.7932 BFGS: 218 23:47:14 -477.532801 19.9426 BFGS: 219 23:47:14 -478.563878 20.1013 BFGS: 220 23:47:14 -479.602803 20.2520 BFGS: 221 23:47:14 -480.649205 20.4037 BFGS: 222 23:47:14 -481.703224 20.5556 BFGS: 223 23:47:14 -482.764788 20.7082 BFGS: 224 23:47:14 -483.834091 20.8653 BFGS: 225 23:47:14 -484.910976 21.0191 BFGS: 226 23:47:14 -485.995746 21.1807 BFGS: 227 23:47:14 -487.087874 21.3355 BFGS: 228 23:47:15 -488.188020 21.5004 BFGS: 229 23:47:15 -489.296703 21.6674 BFGS: 230 23:47:15 -490.413487 21.8236 BFGS: 231 23:47:15 -491.537958 21.9809 BFGS: 232 23:47:15 -492.670585 22.1511 BFGS: 233 23:47:15 -493.811450 22.3133 BFGS: 234 23:47:15 -494.960448 22.4717 BFGS: 235 23:47:15 -496.117359 22.6308 BFGS: 236 23:47:15 -497.282248 22.7902 BFGS: 237 23:47:15 -498.455082 22.9501 BFGS: 238 23:47:15 -499.635912 23.1104 BFGS: 239 23:47:15 -500.824735 23.2711 BFGS: 240 23:47:15 -502.021591 23.4320 BFGS: 241 23:47:15 -503.226484 23.5933 BFGS: 242 23:47:15 -504.439443 23.7549 BFGS: 243 23:47:15 -505.660476 23.9167 BFGS: 244 23:47:15 -506.889606 24.0788 BFGS: 245 23:47:15 -508.126841 24.2410 BFGS: 246 23:47:15 -509.372341 24.4073 BFGS: 247 23:47:15 -510.626307 24.5791 BFGS: 248 23:47:15 -511.888530 24.7419 BFGS: 249 23:47:15 -513.158922 24.9047 BFGS: 250 23:47:15 -514.437475 25.0676 BFGS: 251 23:47:15 -515.724196 25.2305 BFGS: 252 23:47:15 -517.019525 25.4025 BFGS: 253 23:47:15 -518.323085 25.5654 BFGS: 254 23:47:15 -519.634962 25.7393 BFGS: 255 23:47:15 -520.955250 25.9019 BFGS: 256 23:47:15 -522.283769 26.0642 BFGS: 257 23:47:15 -523.620432 26.2263 BFGS: 258 23:47:15 -524.965257 26.3879 BFGS: 259 23:47:16 -526.318440 26.5583 BFGS: 260 23:47:16 -527.679392 26.7263 BFGS: 261 23:47:16 -529.049352 26.8858 BFGS: 262 23:47:16 -530.427425 27.0544 BFGS: 263 23:47:16 -531.814042 27.2130 BFGS: 264 23:47:16 -533.208543 27.3717 BFGS: 265 23:47:16 -534.611248 27.5305 BFGS: 266 23:47:16 -536.022255 27.6875 BFGS: 267 23:47:16 -537.441182 27.8432 BFGS: 268 23:47:16 -538.867796 27.9982 BFGS: 269 23:47:16 -540.302300 28.1518 BFGS: 270 23:47:16 -541.744433 28.3044 BFGS: 271 23:47:16 -543.194338 28.4555 BFGS: 272 23:47:16 -544.651834 28.6070 BFGS: 273 23:47:16 -546.117179 28.7576 BFGS: 274 23:47:16 -547.589990 28.9044 BFGS: 275 23:47:16 -549.070294 29.0492 BFGS: 276 23:47:16 -550.557829 29.1925 BFGS: 277 23:47:16 -552.052671 29.3336 BFGS: 278 23:47:16 -553.554570 29.4728 BFGS: 279 23:47:16 -555.063578 29.6097 BFGS: 280 23:47:16 -556.579455 29.7458 BFGS: 281 23:47:16 -558.102324 29.8778 BFGS: 282 23:47:16 -559.631876 30.0074 BFGS: 283 23:47:16 -561.168420 30.1447 BFGS: 284 23:47:16 -562.711390 30.2688 BFGS: 285 23:47:16 -564.260790 30.3895 BFGS: 286 23:47:16 -565.816298 30.5073 BFGS: 287 23:47:16 -567.377870 30.6214 BFGS: 288 23:47:17 -568.945230 30.7322 BFGS: 289 23:47:17 -570.518756 30.8475 BFGS: 290 23:47:17 -572.098170 30.9555 BFGS: 291 23:47:17 -573.683224 31.0566 BFGS: 292 23:47:17 -575.273538 31.1511 BFGS: 293 23:47:17 -576.868828 31.2407 BFGS: 294 23:47:17 -578.468677 31.3257 BFGS: 295 23:47:17 -580.073072 31.4055 BFGS: 296 23:47:17 -581.681551 31.4802 BFGS: 297 23:47:17 -583.294096 31.5491 BFGS: 298 23:47:17 -584.910733 31.6311 BFGS: 299 23:47:17 -586.530772 31.7293 BFGS: 300 23:47:17 -588.155873 31.7840 BFGS: 301 23:47:17 -589.784166 31.8285 BFGS: 302 23:47:17 -591.415159 31.8710 BFGS: 303 23:47:17 -593.049028 31.9139 BFGS: 304 23:47:17 -594.684906 31.9369 BFGS: 305 23:47:17 -596.322398 31.9518 BFGS: 306 23:47:17 -597.961100 31.9633 BFGS: 307 23:47:17 -599.600924 31.9612 BFGS: 308 23:47:17 -601.241065 31.9502 BFGS: 309 23:47:17 -602.881409 31.9296 BFGS: 310 23:47:17 -604.521258 31.8992 BFGS: 311 23:47:17 -606.160461 31.8583 BFGS: 312 23:47:17 -607.798772 31.8307 BFGS: 313 23:47:17 -609.435964 31.7681 BFGS: 314 23:47:17 -611.070837 31.6938 BFGS: 315 23:47:17 -612.703721 31.6437 BFGS: 316 23:47:18 -614.334960 31.5609 BFGS: 317 23:47:18 -615.962766 31.4490 BFGS: 318 23:47:18 -617.586065 31.3333 BFGS: 319 23:47:18 -619.206198 31.1931 BFGS: 320 23:47:18 -620.819732 31.0381 BFGS: 321 23:47:18 -622.427194 30.8672 BFGS: 322 23:47:18 -624.027393 30.6884 BFGS: 323 23:47:18 -625.620943 30.4845 BFGS: 324 23:47:18 -627.205326 30.2636 BFGS: 325 23:47:18 -628.781174 30.0281 BFGS: 326 23:47:18 -630.346374 29.7705 BFGS: 327 23:47:18 -631.901594 29.5030 BFGS: 328 23:47:18 -633.444492 29.2028 BFGS: 329 23:47:18 -634.975118 28.8812 BFGS: 330 23:47:18 -636.491279 28.5367 BFGS: 331 23:47:18 -637.993260 28.1692 BFGS: 332 23:47:18 -639.478713 27.7766 BFGS: 333 23:47:18 -640.947926 27.3593 BFGS: 334 23:47:18 -642.398402 26.9147 BFGS: 335 23:47:18 -643.830410 26.4434 BFGS: 336 23:47:18 -645.241323 25.9422 BFGS: 337 23:47:18 -646.631358 25.4125 BFGS: 338 23:47:18 -647.997785 24.8502 BFGS: 339 23:47:18 -649.341667 24.2741 BFGS: 340 23:47:18 -650.659805 23.6501 BFGS: 341 23:47:18 -651.951794 22.9884 BFGS: 342 23:47:19 -653.215187 22.2958 BFGS: 343 23:47:19 -654.450126 21.5689 BFGS: 344 23:47:19 -655.653703 20.8054 BFGS: 345 23:47:19 -656.825725 20.0160 BFGS: 346 23:47:19 -657.962740 19.1554 BFGS: 347 23:47:19 -659.064151 18.2539 BFGS: 348 23:47:19 -660.127477 17.3105 BFGS: 349 23:47:19 -661.151835 16.3124 BFGS: 350 23:47:19 -662.134306 15.2622 BFGS: 351 23:47:19 -663.073762 14.1620 BFGS: 352 23:47:19 -663.967654 13.0051 BFGS: 353 23:47:19 -664.814860 11.7941 BFGS: 354 23:47:19 -665.612909 10.5218 BFGS: 355 23:47:19 -666.360766 9.1927 BFGS: 356 23:47:19 -667.056392 7.7952 BFGS: 357 23:47:19 -667.698610 6.3343 BFGS: 358 23:47:19 -668.286177 4.8087 BFGS: 359 23:47:19 -668.818892 3.2146 BFGS: 360 23:47:19 -669.267777 2.1935 BFGS: 361 23:47:19 -669.630882 2.1261 BFGS: 362 23:47:19 -669.927614 2.0475 BFGS: 363 23:47:19 -670.176397 2.2080 BFGS: 364 23:47:19 -670.391635 3.2046 BFGS: 365 23:47:19 -670.585388 4.0421 BFGS: 366 23:47:19 -670.766807 4.7237 BFGS: 367 23:47:20 -670.940317 5.2721 BFGS: 368 23:47:20 -671.110042 5.6857 BFGS: 369 23:47:20 -671.277625 5.9729 BFGS: 370 23:47:20 -671.443867 6.1369 BFGS: 371 23:47:20 -671.608718 6.1831 BFGS: 372 23:47:20 -671.771611 6.1103 BFGS: 373 23:47:20 -671.931694 5.9041 BFGS: 374 23:47:20 -672.086481 5.5966 BFGS: 375 23:47:20 -672.234868 5.1442 BFGS: 376 23:47:20 -672.373501 4.5408 BFGS: 377 23:47:20 -672.498867 3.7471 BFGS: 378 23:47:20 -672.605115 2.6839 BFGS: 379 23:47:20 -672.678791 1.1156 BFGS: 380 23:47:20 -672.695647 1.0503 BFGS: 381 23:47:20 -672.706822 1.0321 BFGS: 382 23:47:20 -672.709569 1.0257 BFGS: 383 23:47:20 -672.710573 1.0303 BFGS: 384 23:47:20 -672.711970 1.0326 BFGS: 385 23:47:20 -672.717068 1.0436 BFGS: 386 23:47:20 -672.732217 1.0724 BFGS: 387 23:47:20 -672.771899 1.1424 BFGS: 388 23:47:20 -672.887699 1.7466 BFGS: 389 23:47:20 -673.182517 3.2350 BFGS: 390 23:47:20 -673.519847 4.4936 BFGS: 391 23:47:21 -673.841716 5.8079 BFGS: 392 23:47:21 -674.374763 5.5385 BFGS: 393 23:47:21 -674.774759 5.9389 BFGS: 394 23:47:21 -675.189136 6.2636 BFGS: 395 23:47:21 -675.608417 6.4905 BFGS: 396 23:47:21 -676.030031 6.6181 BFGS: 397 23:47:21 -676.465941 6.4624 BFGS: 398 23:47:21 -676.905392 5.9741 BFGS: 399 23:47:21 -677.355861 5.0400 BFGS: 400 23:47:21 -677.790212 5.5065 BFGS: 401 23:47:21 -678.112308 5.8448 BFGS: 402 23:47:21 -678.563852 5.6717 BFGS: 403 23:47:21 -678.963770 5.1886 BFGS: 404 23:47:21 -679.383841 4.6444 BFGS: 405 23:47:21 -679.759593 4.4041 BFGS: 406 23:47:21 -680.123142 4.1440 BFGS: 407 23:47:21 -680.450336 4.0065 BFGS: 408 23:47:21 -680.753524 3.7649 BFGS: 409 23:47:21 -681.032225 3.5654 BFGS: 410 23:47:21 -681.293348 3.3236 BFGS: 411 23:47:21 -681.539364 3.2635 BFGS: 412 23:47:21 -681.773305 3.5649 BFGS: 413 23:47:21 -681.998115 3.8329 BFGS: 414 23:47:21 -682.214397 4.0480 BFGS: 415 23:47:22 -682.423717 4.2175 BFGS: 416 23:47:22 -682.626247 4.3309 BFGS: 417 23:47:22 -682.822607 4.3938 BFGS: 418 23:47:22 -683.012318 4.3976 BFGS: 419 23:47:22 -683.195740 4.3456 BFGS: 420 23:47:22 -683.370956 4.2388 BFGS: 421 23:47:22 -683.538351 4.0769 BFGS: 422 23:47:22 -683.696092 3.8471 BFGS: 423 23:47:22 -683.843598 3.5656 BFGS: 424 23:47:22 -683.978168 3.2028 BFGS: 425 23:47:22 -684.099620 2.8023 BFGS: 426 23:47:22 -684.203180 2.2826 BFGS: 427 23:47:22 -684.289437 1.7975 BFGS: 428 23:47:22 -684.347442 1.3172 BFGS: 429 23:47:22 -684.377099 0.7858 BFGS: 430 23:47:22 -684.393666 0.6663 BFGS: 431 23:47:22 -684.410320 0.4115 BFGS: 432 23:47:22 -684.414198 0.2135 BFGS: 433 23:47:22 -684.414660 0.1200 BFGS: 434 23:47:22 -684.414855 0.0513 BFGS: 435 23:47:22 -684.414935 0.0145 BFGS: 436 23:47:22 -684.414949 0.0096 BFGS: 437 23:47:22 -684.414949 0.0038 BFGS: 438 23:47:23 -684.414949 0.0002 BFGS: 439 23:47:23 -684.414949 0.0000 BFGS: 440 23:47:23 -684.414949 0.0000 BFGS: 441 23:47:23 -684.414949 0.0000 BFGS: 442 23:47:23 -684.414949 0.0000 BFGS: 443 23:47:23 -684.414949 0.0000 BFGS: 444 23:47:23 -684.414949 0.0000 BFGS: 445 23:47:23 -684.414949 0.0000 BFGS: 446 23:47:23 -684.414949 0.0000 BFGS: 447 23:47:23 -684.414949 0.0000 Minimization converged after 447 steps. Maximum force component: 3.584583920945738e-09 eV/Angstrom Maximum stress component: 4.262412652105274e-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 = [[5.54856432e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 5.54856432e-01 0.00000000e+00] [4.45143568e-01 4.45143568e-01 0.00000000e+00] [4.45143568e-01 1.83609410e-32 0.00000000e+00] [1.00000000e+00 4.45143568e-01 0.00000000e+00] [5.54856432e-01 5.54856432e-01 0.00000000e+00] [6.29285155e-01 3.70714845e-01 4.33258235e-34] [6.29285155e-01 2.58570311e-01 0.00000000e+00] [7.41429689e-01 3.70714845e-01 0.00000000e+00] [3.70714845e-01 6.29285155e-01 0.00000000e+00] [3.70714845e-01 7.41429689e-01 0.00000000e+00] [2.58570311e-01 6.29285155e-01 7.34853534e-34] [1.66356718e-01 8.33643282e-01 0.00000000e+00] [1.66356718e-01 3.32713436e-01 0.00000000e+00] [6.67286564e-01 8.33643282e-01 0.00000000e+00] [8.33643282e-01 1.66356718e-01 0.00000000e+00] [8.33643282e-01 6.67286564e-01 2.02203574e-34] [3.32713436e-01 1.66356718e-01 4.63985934e-34] [5.30708225e-01 4.69291775e-01 5.00000000e-01] [5.30708225e-01 6.14164492e-02 5.00000000e-01] [9.38583551e-01 4.69291775e-01 5.00000000e-01] [4.69291775e-01 5.30708225e-01 5.00000000e-01] [4.69291775e-01 9.38583551e-01 5.00000000e-01] [6.14164492e-02 5.30708225e-01 5.00000000e-01] [5.31246262e-01 8.46093254e-01 2.49793214e-01] [1.53906746e-01 6.85153007e-01 2.49793214e-01] [3.14846993e-01 4.68753738e-01 2.49793214e-01] [4.68753738e-01 1.53906746e-01 2.49793214e-01] [8.46093254e-01 3.14846993e-01 2.49793214e-01] [6.85153007e-01 5.31246262e-01 2.49793214e-01] [8.46093254e-01 5.31246262e-01 7.50206786e-01] [6.85153007e-01 1.53906746e-01 7.50206786e-01] [4.68753738e-01 3.14846993e-01 7.50206786e-01] [1.53906746e-01 4.68753738e-01 7.50206786e-01] [3.14846993e-01 8.46093254e-01 7.50206786e-01] [5.31246262e-01 6.85153007e-01 7.50206786e-01]] cellpar = Cell([[11.627494776427469, 7.546467911330204e-17, 6.388611845522817e-37], [-5.813747388213734, 10.069705858756913, 5.8083271085875035e-36], [5.0253325250869474e-36, 6.900490825186836e-36, 2.024627081118985]]) forces = [[ 1.99066074e-09 1.29303628e-26 -3.40725152e-29] [-9.95330369e-10 1.72396277e-09 5.96269017e-29] [-9.95330369e-10 -1.72396277e-09 -1.70362576e-29] [-1.99066074e-09 -1.28985884e-26 -8.51812881e-29] [ 9.95330369e-10 -1.72396277e-09 6.38859661e-30] [ 9.95330369e-10 1.72396277e-09 3.40725152e-29] [ 3.10434074e-09 -1.79229196e-09 -9.20105547e-46] [ 1.94160984e-25 3.58458392e-09 2.12953220e-29] [-3.10434074e-09 -1.79229196e-09 1.70362576e-29] [-3.10434074e-09 1.79229196e-09 -1.70362576e-29] [-1.94160984e-25 -3.58458392e-09 8.51812881e-30] [ 3.10434074e-09 1.79229196e-09 1.26123540e-45] [ 4.29000556e-10 -2.47683587e-10 -3.40725152e-29] [-7.48238793e-26 4.95367173e-10 -8.51812881e-30] [-4.29000556e-10 -2.47683587e-10 -1.74294878e-46] [-4.29000556e-10 2.47683587e-10 -1.70362576e-29] [ 2.31250910e-26 -4.95367173e-10 4.25906441e-30] [ 4.29000556e-10 2.47683587e-10 1.74294878e-46] [-2.91207390e-10 1.68128665e-10 -2.38507607e-28] [ 3.01533950e-27 -3.36257330e-10 1.70362576e-29] [ 2.91207390e-10 1.68128665e-10 1.87398834e-28] [ 2.91207390e-10 -1.68128665e-10 -2.72580122e-28] [-3.01533950e-27 3.36257330e-10 -4.25906441e-29] [-2.91207390e-10 -1.68128665e-10 1.02217546e-28] [ 4.73581890e-10 8.24253426e-11 -1.76912387e-10] [-3.08173385e-10 3.68921276e-10 -1.76912387e-10] [-1.65408504e-10 -4.51346618e-10 -1.76912387e-10] [-4.73581890e-10 -8.24253426e-11 -1.76912387e-10] [ 3.08173385e-10 -3.68921276e-10 -1.76912387e-10] [ 1.65408504e-10 4.51346618e-10 -1.76912387e-10] [-1.65408504e-10 4.51346618e-10 1.76912387e-10] [ 4.73581890e-10 -8.24253426e-11 1.76912387e-10] [-3.08173385e-10 -3.68921276e-10 1.76912387e-10] [ 1.65408504e-10 -4.51346618e-10 1.76912387e-10] [-4.73581890e-10 8.24253426e-11 1.76912387e-10] [ 3.08173385e-10 3.68921276e-10 1.76912387e-10]] stress = [ 4.26241265e-11 4.26241265e-11 -1.06720523e-11 -4.12731229e-31 7.14871459e-31 1.46649786e-26] energy per atom = -19.011526370284987 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_hP36_177_j2lm_n, while relaxed is A2B_hP36_191_j2lm_q. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1