element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP72_19_12a_6a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0727', '1.6674946', '5.2980464', '0.42776472', '0.51303171', '0.13880112', '0.7465419', '0.78991647', '0.99019169', '0.58109236', '0.27203114', '0.98848835', '0.25001061', '0.80218774', '0.1567423', '0.081871688', '0.28801345', '0.15577575', '0.7502916', '0.72465419', '0.17570378', '0.58125593', '0.23776397', '0.17769426', '0.079133833', '0.77053897', '0.24965915', '0.58559843', '0.75533133', '0.08298266', '0.43664557', '0.25668885', '0.083282844', '0.42203639', '0.99926925', '0.028243763', '0.92878865', '0.013227504', '0.19473675', '0.38331567', '0.32397558', '0.13874358', '0.50198881', '0.69863408', '0.13856061', '0.38216819', '0.18877492', '0.027958666', '0.49884693', '0.81388649', '0.027767323', '0.88262023', '0.20211739', '0.19469832', '0.0021393339', '0.82749302', '0.19418797'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.42776472 0.51303171 0.13880112] [0.7465419 0.78991647 0.99019169] [0.58109236 0.27203114 0.98848835] [0.25001061 0.80218774 0.1567423 ] [0.08187169 0.28801345 0.15577575] [0.7502916 0.72465419 0.17570378] [0.58125593 0.23776397 0.17769426] [0.07913383 0.77053897 0.24965915] [0.58559843 0.75533133 0.08298266] [0.43664557 0.25668885 0.08328284] [0.42203639 0.99926925 0.02824376] [0.92878865 0.0132275 0.19473675] [0.38331567 0.32397558 0.13874358] [0.50198881 0.69863408 0.13856061] [0.38216819 0.18877492 0.02795867] [0.49884693 0.81388649 0.02776732] [0.88262023 0.20211739 0.19469832] [0.00213933 0.82749302 0.19418797]] spacegroup = 19 cell = [[5.0727, 0, 0], [0, 8.4587, 0], [0, 0, 26.8754]] ========================================= Step Time Energy fmax BFGS: 0 17:06:56 -284.717327 24.309834 BFGS: 1 17:06:56 -308.438649 21.642620 BFGS: 2 17:06:57 -333.393781 18.882025 BFGS: 3 17:06:57 -357.191617 17.013005 BFGS: 4 17:06:58 -382.141706 15.147526 BFGS: 5 17:06:58 -402.540328 16.467576 BFGS: 6 17:06:58 -420.917066 12.435661 BFGS: 7 17:06:58 -435.403930 11.757011 BFGS: 8 17:06:58 -448.196988 8.193031 BFGS: 9 17:06:58 -458.446122 8.340883 BFGS: 10 17:06:58 -465.657174 7.338426 BFGS: 11 17:06:58 -470.638939 4.722635 BFGS: 12 17:06:58 -473.609781 4.155015 BFGS: 13 17:06:58 -474.643578 3.892198 BFGS: 14 17:06:59 -475.102130 4.032513 BFGS: 15 17:06:59 -475.927590 4.006148 BFGS: 16 17:06:59 -476.557871 3.949797 BFGS: 17 17:06:59 -477.102074 3.895900 BFGS: 18 17:07:00 -477.632051 3.878353 BFGS: 19 17:07:00 -478.166385 3.866443 BFGS: 20 17:07:00 -478.705608 3.866258 BFGS: 21 17:07:00 -479.250393 3.869275 BFGS: 22 17:07:01 -479.797055 3.875261 BFGS: 23 17:07:01 -480.353067 3.894717 BFGS: 24 17:07:01 -480.903413 4.146254 BFGS: 25 17:07:01 -481.486724 4.447265 BFGS: 26 17:07:01 -482.103613 4.731830 BFGS: 27 17:07:01 -482.694328 5.375605 BFGS: 28 17:07:02 -483.392240 5.520900 BFGS: 29 17:07:02 -484.131515 5.607609 BFGS: 30 17:07:03 -484.964329 5.470725 BFGS: 31 17:07:03 -485.800104 5.372050 BFGS: 32 17:07:03 -486.772896 5.434213 BFGS: 33 17:07:03 -487.840399 5.075268 BFGS: 34 17:07:04 -488.634919 4.364039 BFGS: 35 17:07:04 -489.959253 4.440863 BFGS: 36 17:07:04 -491.297200 4.167653 BFGS: 37 17:07:04 -492.968298 4.336995 BFGS: 38 17:07:04 -494.022352 5.488054 BFGS: 39 17:07:04 -495.945717 5.138263 BFGS: 40 17:07:04 -497.009902 5.157583 BFGS: 41 17:07:04 -499.057234 4.888606 BFGS: 42 17:07:04 -500.998705 5.135090 BFGS: 43 17:07:05 -503.511210 5.953266 BFGS: 44 17:07:05 -506.505849 6.933250 BFGS: 45 17:07:06 -510.097866 7.761377 BFGS: 46 17:07:07 -514.808839 6.454502 BFGS: 47 17:07:08 -517.359571 4.386115 BFGS: 48 17:07:08 -518.570714 4.461761 BFGS: 49 17:07:09 -519.791696 4.728028 BFGS: 50 17:07:09 -521.031986 4.971907 BFGS: 51 17:07:09 -522.305320 5.224024 BFGS: 52 17:07:10 -523.574261 5.495816 BFGS: 53 17:07:10 -524.704086 5.803526 BFGS: 54 17:07:11 -525.805566 5.995518 BFGS: 55 17:07:11 -526.748211 6.269809 BFGS: 56 17:07:11 -527.750563 6.327761 BFGS: 57 17:07:12 -528.699512 6.516993 BFGS: 58 17:07:12 -529.658193 6.678728 BFGS: 59 17:07:13 -530.938968 6.854438 BFGS: 60 17:07:13 -532.946899 6.599141 BFGS: 61 17:07:14 -535.641343 6.175182 BFGS: 62 17:07:14 -538.167816 6.395050 BFGS: 63 17:07:15 -540.411695 6.631902 BFGS: 64 17:07:16 -543.316211 6.721236 BFGS: 65 17:07:16 -546.750610 6.344398 BFGS: 66 17:07:17 -550.077293 5.841449 BFGS: 67 17:07:17 -552.880875 6.182211 BFGS: 68 17:07:18 -555.706884 7.368183 BFGS: 69 17:07:18 -558.605080 8.934209 BFGS: 70 17:07:19 -561.532656 10.636945 BFGS: 71 17:07:20 -564.715559 12.117100 BFGS: 72 17:07:20 -568.527501 13.773926 BFGS: 73 17:07:21 -572.897306 14.916024 BFGS: 74 17:07:21 -576.851613 16.195530 BFGS: 75 17:07:22 -579.683314 16.529758 BFGS: 76 17:07:23 -582.361867 16.522392 BFGS: 77 17:07:23 -585.032592 16.720708 BFGS: 78 17:07:24 -587.648213 17.305501 BFGS: 79 17:07:25 -590.209610 17.622291 BFGS: 80 17:07:25 -592.692228 17.306811 BFGS: 81 17:07:26 -595.151927 16.199137 BFGS: 82 17:07:27 -597.619308 14.257107 BFGS: 83 17:07:27 -600.112825 13.154601 BFGS: 84 17:07:28 -602.566338 12.459494 BFGS: 85 17:07:29 -604.863420 11.774353 BFGS: 86 17:07:30 -607.125106 10.869946 BFGS: 87 17:07:31 -609.170233 9.894955 BFGS: 88 17:07:32 -611.120600 8.537850 BFGS: 89 17:07:32 -612.853877 6.865613 BFGS: 90 17:07:33 -614.380586 5.206632 BFGS: 91 17:07:34 -615.670217 5.020266 BFGS: 92 17:07:35 -616.817168 4.826298 BFGS: 93 17:07:36 -617.884902 4.706637 BFGS: 94 17:07:37 -618.937733 5.122466 BFGS: 95 17:07:38 -619.992978 5.881680 BFGS: 96 17:07:38 -621.070377 6.365833 BFGS: 97 17:07:38 -622.163447 6.686025 BFGS: 98 17:07:39 -623.279162 6.737404 BFGS: 99 17:07:39 -624.404303 6.612201 BFGS: 100 17:07:39 -625.536344 6.401205 BFGS: 101 17:07:39 -626.692911 6.805486 BFGS: 102 17:07:39 -627.850333 7.068776 BFGS: 103 17:07:39 -629.139225 7.947445 BFGS: 104 17:07:39 -630.567378 8.497795 BFGS: 105 17:07:39 -632.132107 9.577474 BFGS: 106 17:07:40 -633.701242 10.519757 BFGS: 107 17:07:41 -635.462023 10.741439 BFGS: 108 17:07:41 -637.236891 11.193895 BFGS: 109 17:07:41 -638.841331 11.917629 BFGS: 110 17:07:42 -640.864104 11.056197 BFGS: 111 17:07:42 -642.611029 9.867165 BFGS: 112 17:07:42 -645.415520 8.376808 BFGS: 113 17:07:42 -647.996825 8.422062 BFGS: 114 17:07:42 -650.269426 6.935569 BFGS: 115 17:07:42 -652.612825 6.123018 BFGS: 116 17:07:42 -654.931857 5.949471 BFGS: 117 17:07:42 -657.222826 6.880663 BFGS: 118 17:07:42 -659.437830 8.342424 BFGS: 119 17:07:42 -661.528731 9.526571 BFGS: 120 17:07:42 -663.411366 10.229843 BFGS: 121 17:07:42 -665.063622 10.446466 BFGS: 122 17:07:42 -666.495776 10.313161 BFGS: 123 17:07:42 -667.773520 10.017032 BFGS: 124 17:07:42 -668.964947 9.676698 BFGS: 125 17:07:42 -670.129752 9.340955 BFGS: 126 17:07:43 -671.296916 8.999492 BFGS: 127 17:07:43 -672.474799 8.744977 BFGS: 128 17:07:43 -673.631097 9.085381 BFGS: 129 17:07:43 -674.645360 9.369733 BFGS: 130 17:07:43 -675.525717 9.509653 BFGS: 131 17:07:43 -676.351869 10.183947 BFGS: 132 17:07:43 -677.172681 10.226030 BFGS: 133 17:07:43 -677.979522 10.668340 BFGS: 134 17:07:43 -678.791663 10.857615 BFGS: 135 17:07:43 -679.605251 11.110307 BFGS: 136 17:07:43 -680.423193 11.300213 BFGS: 137 17:07:43 -681.246867 11.481138 BFGS: 138 17:07:43 -682.076545 11.639878 BFGS: 139 17:07:43 -682.911624 11.784169 BFGS: 140 17:07:44 -683.754598 11.914581 BFGS: 141 17:07:44 -684.604759 12.035984 BFGS: 142 17:07:44 -685.463590 12.143333 BFGS: 143 17:07:44 -686.332120 12.235990 BFGS: 144 17:07:44 -687.214022 12.326276 BFGS: 145 17:07:44 -688.111036 12.402178 BFGS: 146 17:07:44 -689.030927 12.471838 BFGS: 147 17:07:44 -689.981256 12.533577 BFGS: 148 17:07:44 -690.977610 12.589372 BFGS: 149 17:07:44 -692.045975 12.639244 BFGS: 150 17:07:44 -693.215017 12.656848 BFGS: 151 17:07:44 -694.426078 12.525929 BFGS: 152 17:07:44 -695.538648 12.181244 BFGS: 153 17:07:44 -696.643900 11.836399 BFGS: 154 17:07:44 -697.738979 11.376347 BFGS: 155 17:07:44 -698.839946 11.012758 BFGS: 156 17:07:44 -699.964018 10.560323 BFGS: 157 17:07:44 -701.123893 10.214063 BFGS: 158 17:07:44 -702.354794 9.769936 BFGS: 159 17:07:44 -703.665684 9.396548 BFGS: 160 17:07:44 -704.910524 9.042944 BFGS: 161 17:07:45 -705.827006 8.908103 BFGS: 162 17:07:45 -707.270117 8.772145 BFGS: 163 17:07:45 -708.626230 8.816292 BFGS: 164 17:07:45 -709.808026 8.870019 BFGS: 165 17:07:45 -710.877990 8.951423 BFGS: 166 17:07:45 -711.883633 9.043664 BFGS: 167 17:07:45 -712.853653 9.142855 BFGS: 168 17:07:45 -713.800417 9.247056 BFGS: 169 17:07:45 -714.734423 9.709710 BFGS: 170 17:07:45 -715.651441 10.136333 BFGS: 171 17:07:45 -716.560115 10.529909 BFGS: 172 17:07:45 -717.457444 10.882236 BFGS: 173 17:07:45 -718.341568 11.193782 BFGS: 174 17:07:45 -719.218609 11.467354 BFGS: 175 17:07:45 -720.084541 11.711174 BFGS: 176 17:07:45 -720.937312 11.909125 BFGS: 177 17:07:45 -721.780692 12.080933 BFGS: 178 17:07:45 -722.613184 12.212184 BFGS: 179 17:07:45 -723.435030 12.321782 BFGS: 180 17:07:46 -724.252198 12.397804 BFGS: 181 17:07:46 -725.062193 12.461693 BFGS: 182 17:07:46 -725.870708 12.504483 BFGS: 183 17:07:46 -726.675482 12.540757 BFGS: 184 17:07:46 -727.462117 12.506954 BFGS: 185 17:07:46 -728.252660 12.698309 BFGS: 186 17:07:46 -729.052198 12.763732 BFGS: 187 17:07:46 -729.931768 12.980469 BFGS: 188 17:07:46 -730.749313 12.915984 BFGS: 189 17:07:46 -731.557715 12.867894 BFGS: 190 17:07:46 -732.356549 12.820277 BFGS: 191 17:07:46 -733.135833 12.789592 BFGS: 192 17:07:46 -733.891598 12.744150 BFGS: 193 17:07:46 -734.649996 12.680464 BFGS: 194 17:07:46 -735.425795 12.604379 BFGS: 195 17:07:46 -736.253189 12.512571 BFGS: 196 17:07:46 -737.123164 12.414897 BFGS: 197 17:07:46 -737.975077 12.347506 BFGS: 198 17:07:46 -738.928714 12.248749 BFGS: 199 17:07:46 -740.001808 12.153325 BFGS: 200 17:07:46 -740.907147 12.147323 BFGS: 201 17:07:46 -741.671508 12.183430 BFGS: 202 17:07:47 -742.462261 12.155863 BFGS: 203 17:07:47 -743.251485 12.214717 BFGS: 204 17:07:47 -744.049172 12.275291 BFGS: 205 17:07:47 -744.856336 12.337087 BFGS: 206 17:07:47 -745.674568 12.398748 BFGS: 207 17:07:47 -746.509216 12.463469 BFGS: 208 17:07:47 -747.365362 12.531357 BFGS: 209 17:07:47 -748.245567 12.602510 BFGS: 210 17:07:47 -749.160974 12.679420 BFGS: 211 17:07:47 -750.114232 12.761043 BFGS: 212 17:07:47 -751.109563 12.847741 BFGS: 213 17:07:47 -752.128995 12.944028 BFGS: 214 17:07:47 -753.178169 13.046513 BFGS: 215 17:07:47 -754.256884 13.153449 BFGS: 216 17:07:47 -755.364278 13.259881 BFGS: 217 17:07:47 -756.504304 13.377677 BFGS: 218 17:07:47 -757.681227 13.496183 BFGS: 219 17:07:47 -758.891984 13.616242 BFGS: 220 17:07:47 -760.128307 13.736259 BFGS: 221 17:07:47 -761.373624 13.854571 BFGS: 222 17:07:47 -762.603351 13.970063 BFGS: 223 17:07:48 -763.793442 14.084907 BFGS: 224 17:07:48 -764.924315 14.195143 BFGS: 225 17:07:48 -765.995828 14.304676 BFGS: 226 17:07:48 -767.027053 14.412303 BFGS: 227 17:07:48 -768.046687 14.514900 BFGS: 228 17:07:48 -769.069375 14.606445 BFGS: 229 17:07:48 -770.098297 14.683878 BFGS: 230 17:07:48 -771.131561 14.746162 BFGS: 231 17:07:48 -772.170279 14.795902 BFGS: 232 17:07:48 -773.214711 14.835582 BFGS: 233 17:07:48 -774.260130 14.863444 BFGS: 234 17:07:48 -775.305382 14.882492 BFGS: 235 17:07:48 -776.340755 14.892290 BFGS: 236 17:07:48 -777.363812 14.896323 BFGS: 237 17:07:49 -778.372130 14.895009 BFGS: 238 17:07:49 -779.359037 14.887632 BFGS: 239 17:07:49 -780.330813 14.876008 BFGS: 240 17:07:49 -781.306287 14.858095 BFGS: 241 17:07:49 -782.247452 14.829140 BFGS: 242 17:07:49 -783.482807 14.791766 BFGS: 243 17:07:49 -784.519815 14.744007 BFGS: 244 17:07:50 -785.555204 14.687931 BFGS: 245 17:07:50 -786.587995 14.625407 BFGS: 246 17:07:50 -787.595215 14.558934 BFGS: 247 17:07:50 -788.581644 14.488797 BFGS: 248 17:07:50 -789.561897 14.417301 BFGS: 249 17:07:50 -790.546512 14.334489 BFGS: 250 17:07:50 -791.564043 14.238396 BFGS: 251 17:07:51 -792.641972 14.128150 BFGS: 252 17:07:51 -793.786398 13.998701 BFGS: 253 17:07:51 -795.047515 13.820745 BFGS: 254 17:07:51 -796.386097 13.623775 BFGS: 255 17:07:51 -797.715198 13.420462 BFGS: 256 17:07:51 -799.233576 13.195410 BFGS: 257 17:07:51 -800.759242 12.951515 BFGS: 258 17:07:51 -802.322580 12.693296 BFGS: 259 17:07:51 -803.896546 12.425126 BFGS: 260 17:07:51 -805.494212 12.139718 BFGS: 261 17:07:51 -807.096838 11.840808 BFGS: 262 17:07:51 -808.702698 11.529176 BFGS: 263 17:07:52 -810.305906 11.429257 BFGS: 264 17:07:52 -811.884207 11.423733 BFGS: 265 17:07:52 -813.449003 11.511455 BFGS: 266 17:07:52 -814.997503 11.588097 BFGS: 267 17:07:52 -816.619669 11.667795 BFGS: 268 17:07:52 -818.217847 11.732608 BFGS: 269 17:07:52 -819.957263 11.803722 BFGS: 270 17:07:52 -821.693136 11.859775 BFGS: 271 17:07:52 -823.428848 11.988180 BFGS: 272 17:07:52 -825.115523 12.131308 BFGS: 273 17:07:52 -826.763190 12.261233 BFGS: 274 17:07:52 -828.359352 12.378350 BFGS: 275 17:07:53 -829.909913 12.484713 BFGS: 276 17:07:53 -831.423598 12.581530 BFGS: 277 17:07:53 -832.904398 12.667547 BFGS: 278 17:07:53 -834.355837 12.747436 BFGS: 279 17:07:53 -835.779120 12.819588 BFGS: 280 17:07:53 -837.182222 12.887961 BFGS: 281 17:07:53 -838.566728 12.949785 BFGS: 282 17:07:53 -839.937143 13.008448 BFGS: 283 17:07:53 -841.297944 13.070706 BFGS: 284 17:07:53 -842.648429 13.123538 BFGS: 285 17:07:53 -843.998146 13.175132 BFGS: 286 17:07:54 -845.349606 13.226286 BFGS: 287 17:07:54 -846.695286 13.275993 BFGS: 288 17:07:54 -848.031072 13.322740 BFGS: 289 17:07:54 -849.349764 13.368259 BFGS: 290 17:07:54 -850.640327 13.410578 BFGS: 291 17:07:54 -851.907100 13.452069 BFGS: 292 17:07:54 -853.154755 13.491524 BFGS: 293 17:07:54 -854.430269 13.531103 BFGS: 294 17:07:54 -855.626861 13.574152 BFGS: 295 17:07:54 -857.341352 13.600215 BFGS: 296 17:07:54 -858.835362 13.632220 BFGS: 297 17:07:54 -860.450960 13.976835 BFGS: 298 17:07:55 -861.914823 14.335785 BFGS: 299 17:07:55 -863.151785 14.733594 BFGS: 300 17:07:55 -864.235261 14.987037 BFGS: 301 17:07:55 -865.412634 15.366320 BFGS: 302 17:07:55 -866.607811 15.711359 BFGS: 303 17:07:55 -867.843880 16.134786 BFGS: 304 17:07:55 -869.055538 16.562327 BFGS: 305 17:07:55 -870.291345 16.982277 BFGS: 306 17:07:55 -871.522847 17.423506 BFGS: 307 17:07:55 -872.758905 17.833620 BFGS: 308 17:07:55 -873.992762 18.246631 BFGS: 309 17:07:55 -875.226169 18.628952 BFGS: 310 17:07:56 -876.457306 18.994448 BFGS: 311 17:07:56 -877.686325 19.334137 BFGS: 312 17:07:56 -878.917891 19.656247 BFGS: 313 17:07:56 -880.157868 19.960331 BFGS: 314 17:07:56 -881.412216 20.245167 BFGS: 315 17:07:56 -882.689389 20.507063 BFGS: 316 17:07:56 -884.005830 20.742291 BFGS: 317 17:07:56 -885.382251 21.426128 BFGS: 318 17:07:56 -886.846940 22.064967 BFGS: 319 17:07:56 -888.430267 22.558183 BFGS: 320 17:07:56 -890.169184 22.860443 BFGS: 321 17:07:57 -892.088429 22.956011 BFGS: 322 17:07:57 -894.203501 22.837280 BFGS: 323 17:07:57 -896.509784 22.535514 BFGS: 324 17:07:57 -898.983032 22.078505 BFGS: 325 17:07:57 -901.578888 21.549721 BFGS: 326 17:07:57 -904.197137 21.000232 BFGS: 327 17:07:57 -906.772929 20.514287 BFGS: 328 17:07:57 -909.300655 20.376407 BFGS: 329 17:07:57 -911.779393 20.248445 BFGS: 330 17:07:57 -914.214369 20.107246 BFGS: 331 17:07:57 -916.600414 19.965768 BFGS: 332 17:07:57 -918.944530 19.812646 BFGS: 333 17:07:58 -921.249668 19.659410 BFGS: 334 17:07:58 -923.502808 19.507970 BFGS: 335 17:07:58 -925.701618 19.362509 BFGS: 336 17:07:58 -927.838456 19.216931 BFGS: 337 17:07:58 -929.885181 19.097512 BFGS: 338 17:07:58 -931.702025 19.022024 BFGS: 339 17:07:58 -933.718014 18.864012 BFGS: 340 17:07:58 -936.115827 18.584191 BFGS: 341 17:07:58 -938.751726 18.248459 BFGS: 342 17:07:58 -941.273992 17.889372 BFGS: 343 17:07:58 -943.613444 17.559517 BFGS: 344 17:07:59 -945.896104 17.199784 BFGS: 345 17:07:59 -948.053419 16.877101 BFGS: 346 17:07:59 -950.220426 16.506588 BFGS: 347 17:07:59 -952.300759 16.183915 BFGS: 348 17:07:59 -954.400362 15.816765 BFGS: 349 17:07:59 -956.473127 15.477281 BFGS: 350 17:07:59 -958.525054 15.121956 BFGS: 351 17:07:59 -960.630180 14.971228 BFGS: 352 17:07:59 -962.678505 14.909647 BFGS: 353 17:07:59 -964.821542 15.100414 BFGS: 354 17:07:59 -966.911023 15.079611 BFGS: 355 17:07:59 -969.075356 15.167673 BFGS: 356 17:08:00 -971.234789 15.183524 BFGS: 357 17:08:00 -973.446668 15.213126 BFGS: 358 17:08:00 -975.677946 15.233877 BFGS: 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-2111.807718 5.604910 BFGS: 979 17:11:28 -2112.003955 5.575670 BFGS: 980 17:11:28 -2112.168139 5.625427 BFGS: 981 17:11:28 -2112.304286 5.707616 BFGS: 982 17:11:28 -2112.423024 5.855651 BFGS: 983 17:11:28 -2112.543989 6.022038 BFGS: 984 17:11:29 -2112.702628 6.168822 BFGS: 985 17:11:29 -2112.922661 6.194848 BFGS: 986 17:11:29 -2113.218789 5.897275 BFGS: 987 17:11:29 -2113.425324 5.658252 BFGS: 988 17:11:29 -2113.626988 5.444220 BFGS: 989 17:11:29 -2113.821546 4.988155 BFGS: 990 17:11:29 -2114.118148 4.733310 BFGS: 991 17:11:29 -2114.555277 4.926584 BFGS: 992 17:11:29 -2115.021533 5.140940 BFGS: 993 17:11:30 -2115.510808 5.341697 BFGS: 994 17:11:30 -2115.993406 5.508565 BFGS: 995 17:11:30 -2116.471508 5.652362 BFGS: 996 17:11:30 -2116.942251 5.782238 BFGS: 997 17:11:30 -2117.413927 5.907001 BFGS: 998 17:11:30 -2117.883130 6.031301 BFGS: 999 17:11:30 -2118.355370 6.271186 BFGS: 1000 17:11:30 -2118.836684 6.497032 BFGS: 1001 17:11:30 -2119.329233 6.705708 BFGS: 1002 17:11:31 -2119.840888 6.893630 BFGS: 1003 17:11:31 -2120.380151 7.046424 BFGS: 1004 17:11:31 -2120.948568 7.165007 BFGS: 1005 17:11:31 -2121.565038 7.232508 BFGS: 1006 17:11:31 -2122.227301 7.232020 BFGS: 1007 17:11:31 -2122.888674 7.169012 BFGS: 1008 17:11:31 -2123.582559 7.361562 BFGS: 1009 17:11:31 -2124.332669 7.362507 BFGS: 1010 17:11:31 -2124.910386 6.911184 BFGS: 1011 17:11:32 -2125.465527 6.795756 BFGS: 1012 17:11:32 -2125.843902 6.162452 BFGS: 1013 17:11:32 -2126.161480 5.743309 BFGS: 1014 17:11:32 -2126.384385 5.773486 BFGS: 1015 17:11:32 -2126.533128 6.195569 BFGS: 1016 17:11:32 -2126.654638 6.578015 BFGS: 1017 17:11:32 -2126.790093 6.765474 BFGS: 1018 17:11:32 -2126.969881 6.805964 BFGS: 1019 17:11:33 -2127.225394 6.577576 BFGS: 1020 17:11:33 -2127.595196 6.491866 BFGS: 1021 17:11:33 -2128.100400 6.633308 BFGS: 1022 17:11:33 -2128.694612 6.103281 BFGS: 1023 17:11:33 -2129.247659 6.917143 BFGS: 1024 17:11:33 -2129.774457 8.247132 BFGS: 1025 17:11:33 -2130.289953 9.360141 BFGS: 1026 17:11:33 -2130.893354 9.950225 BFGS: 1027 17:11:33 -2131.465462 9.716312 BFGS: 1028 17:11:33 -2132.245124 8.686965 BFGS: 1029 17:11:34 -2132.759410 9.200856 BFGS: 1030 17:11:34 -2133.471498 10.344743 BFGS: 1031 17:11:34 -2133.859647 10.295755 BFGS: 1032 17:11:34 -2134.242405 10.220410 BFGS: 1033 17:11:34 -2134.538330 9.785955 BFGS: 1034 17:11:34 -2134.770596 9.589307 BFGS: 1035 17:11:34 -2134.959698 9.416534 BFGS: 1036 17:11:34 -2135.104833 9.340254 BFGS: 1037 17:11:34 -2135.233751 9.208852 BFGS: 1038 17:11:35 -2135.332239 9.009153 BFGS: 1039 17:11:35 -2135.396012 8.879496 BFGS: 1040 17:11:35 -2135.440371 8.775524 BFGS: 1041 17:11:35 -2135.492947 8.741520 BFGS: 1042 17:11:35 -2135.578111 8.598187 BFGS: 1043 17:11:35 -2135.715268 8.357127 BFGS: 1044 17:11:35 -2135.909072 7.671853 BFGS: 1045 17:11:35 -2136.126439 6.711700 BFGS: 1046 17:11:36 -2136.317239 5.496831 BFGS: 1047 17:11:36 -2136.462584 5.439286 BFGS: 1048 17:11:36 -2136.588020 5.351729 BFGS: 1049 17:11:36 -2136.706537 5.152916 BFGS: 1050 17:11:36 -2136.822885 5.046066 BFGS: 1051 17:11:36 -2136.935535 5.028295 BFGS: 1052 17:11:36 -2137.055287 5.315145 BFGS: 1053 17:11:36 -2137.190643 5.896706 BFGS: 1054 17:11:36 -2137.333734 6.136386 BFGS: 1055 17:11:37 -2137.471764 6.056258 BFGS: 1056 17:11:37 -2137.603440 5.663372 BFGS: 1057 17:11:37 -2137.742443 5.094094 BFGS: 1058 17:11:37 -2137.886906 4.634068 BFGS: 1059 17:11:37 -2138.066211 4.119890 BFGS: 1060 17:11:37 -2138.294975 3.552273 BFGS: 1061 17:11:37 -2138.566087 3.338726 BFGS: 1062 17:11:37 -2138.859839 3.870505 BFGS: 1063 17:11:38 -2139.081003 4.214448 BFGS: 1064 17:11:38 -2139.234222 4.327339 BFGS: 1065 17:11:38 -2139.349305 4.279700 BFGS: 1066 17:11:38 -2139.459272 4.095260 BFGS: 1067 17:11:38 -2139.594218 3.788275 BFGS: 1068 17:11:38 -2139.770337 3.322483 BFGS: 1069 17:11:38 -2139.963495 2.860880 BFGS: 1070 17:11:38 -2140.117835 2.648480 BFGS: 1071 17:11:38 -2140.222665 3.027982 BFGS: 1072 17:11:39 -2140.286085 2.979101 BFGS: 1073 17:11:39 -2140.337783 2.882604 BFGS: 1074 17:11:39 -2140.400563 2.635744 BFGS: 1075 17:11:39 -2140.463292 2.186341 BFGS: 1076 17:11:39 -2140.521776 2.075256 BFGS: 1077 17:11:39 -2140.573059 1.979233 BFGS: 1078 17:11:39 -2140.611296 1.896042 BFGS: 1079 17:11:39 -2140.636507 1.840174 BFGS: 1080 17:11:39 -2140.653299 1.797994 BFGS: 1081 17:11:40 -2140.664787 1.775382 BFGS: 1082 17:11:40 -2140.672202 1.768514 BFGS: 1083 17:11:40 -2140.677599 1.780291 BFGS: 1084 17:11:40 -2140.683313 1.801392 BFGS: 1085 17:11:40 -2140.692971 1.843971 BFGS: 1086 17:11:40 -2140.712871 1.916009 BFGS: 1087 17:11:40 -2140.753617 2.013560 BFGS: 1088 17:11:40 -2140.823933 2.038234 BFGS: 1089 17:11:40 -2140.909075 1.835078 BFGS: 1090 17:11:41 -2140.965848 1.521068 BFGS: 1091 17:11:41 -2140.982678 1.401240 BFGS: 1092 17:11:41 -2140.985835 1.415209 BFGS: 1093 17:11:41 -2140.986875 1.395173 BFGS: 1094 17:11:41 -2140.987777 1.392683 BFGS: 1095 17:11:41 -2140.988460 1.390931 BFGS: 1096 17:11:41 -2140.989595 1.381497 BFGS: 1097 17:11:41 -2140.991128 1.373473 BFGS: 1098 17:11:41 -2140.995645 1.346125 BFGS: 1099 17:11:42 -2141.004225 1.307001 BFGS: 1100 17:11:42 -2141.024298 1.324030 BFGS: 1101 17:11:42 -2141.056749 1.306273 BFGS: 1102 17:11:42 -2141.094285 1.248745 BFGS: 1103 17:11:42 -2141.116002 1.193865 BFGS: 1104 17:11:42 -2141.122837 1.166553 BFGS: 1105 17:11:43 -2141.124925 1.164183 BFGS: 1106 17:11:43 -2141.126316 1.167524 BFGS: 1107 17:11:44 -2141.128220 1.172719 BFGS: 1108 17:11:44 -2141.131731 1.179285 BFGS: 1109 17:11:45 -2141.139500 1.185121 BFGS: 1110 17:11:46 -2141.156069 1.186379 BFGS: 1111 17:11:46 -2141.188718 1.180803 BFGS: 1112 17:11:47 -2141.236826 1.161038 BFGS: 1113 17:11:48 -2141.279285 1.098772 BFGS: 1114 17:11:48 -2141.297549 1.010257 BFGS: 1115 17:11:49 -2141.301267 1.014183 BFGS: 1116 17:11:49 -2141.302303 1.036828 BFGS: 1117 17:11:50 -2141.303890 1.040135 BFGS: 1118 17:11:51 -2141.306305 1.030869 BFGS: 1119 17:11:51 -2141.310672 0.991799 BFGS: 1120 17:11:52 -2141.319580 1.003639 BFGS: 1121 17:11:52 -2141.335570 0.970197 BFGS: 1122 17:11:53 -2141.361296 0.821968 BFGS: 1123 17:11:54 -2141.388345 0.606047 BFGS: 1124 17:11:55 -2141.403440 0.385828 BFGS: 1125 17:11:56 -2141.407010 0.299212 BFGS: 1126 17:11:56 -2141.407670 0.288824 BFGS: 1127 17:11:57 -2141.407966 0.291213 BFGS: 1128 17:11:58 -2141.408152 0.298646 BFGS: 1129 17:11:59 -2141.408255 0.302926 BFGS: 1130 17:11:59 -2141.408360 0.308893 BFGS: 1131 17:12:00 -2141.408470 0.311157 BFGS: 1132 17:12:01 -2141.408808 0.314574 BFGS: 1133 17:12:02 -2141.409520 0.333793 BFGS: 1134 17:12:03 -2141.411236 0.353882 BFGS: 1135 17:12:03 -2141.414651 0.371422 BFGS: 1136 17:12:04 -2141.420120 0.366919 BFGS: 1137 17:12:05 -2141.423977 0.304252 BFGS: 1138 17:12:06 -2141.425207 0.225062 BFGS: 1139 17:12:07 -2141.425347 0.212335 BFGS: 1140 17:12:08 -2141.425382 0.210839 BFGS: 1141 17:12:09 -2141.425411 0.211281 BFGS: 1142 17:12:10 -2141.425420 0.212603 BFGS: 1143 17:12:11 -2141.425470 0.217947 BFGS: 1144 17:12:12 -2141.425574 0.225620 BFGS: 1145 17:12:13 -2141.425844 0.237528 BFGS: 1146 17:12:14 -2141.426510 0.252811 BFGS: 1147 17:12:15 -2141.428055 0.266099 BFGS: 1148 17:12:16 -2141.431021 0.255578 BFGS: 1149 17:12:17 -2141.434829 0.189951 BFGS: 1150 17:12:18 -2141.437238 0.094390 BFGS: 1151 17:12:19 -2141.437816 0.061439 BFGS: 1152 17:12:20 -2141.437872 0.059794 BFGS: 1153 17:12:21 -2141.437883 0.061611 BFGS: 1154 17:12:21 -2141.437893 0.064575 BFGS: 1155 17:12:22 -2141.437895 0.065172 BFGS: 1156 17:12:23 -2141.437900 0.066191 BFGS: 1157 17:12:24 -2141.437907 0.066635 BFGS: 1158 17:12:25 -2141.437929 0.066948 BFGS: 1159 17:12:26 -2141.437978 0.066473 BFGS: 1160 17:12:26 -2141.438103 0.063452 BFGS: 1161 17:12:27 -2141.438371 0.057641 BFGS: 1162 17:12:27 -2141.438822 0.069991 BFGS: 1163 17:12:28 -2141.439274 0.054002 BFGS: 1164 17:12:28 -2141.439472 0.020407 BFGS: 1165 17:12:29 -2141.439501 0.002495 BFGS: 1166 17:12:29 -2141.439503 0.000217 BFGS: 1167 17:12:30 -2141.439503 0.000055 BFGS: 1168 17:12:30 -2141.439503 0.000028 BFGS: 1169 17:12:31 -2141.439503 0.000006 BFGS: 1170 17:12:32 -2141.439503 0.000001 BFGS: 1171 17:12:32 -2141.439503 0.000000 BFGS: 1172 17:12:33 -2141.439503 0.000000 BFGS: 1173 17:12:33 -2141.439503 0.000000 BFGS: 1174 17:12:33 -2141.439503 0.000000 BFGS: 1175 17:12:33 -2141.439503 0.000000 BFGS: 1176 17:12:34 -2141.439503 0.000000 Minimization converged after 1176 steps. Maximum force component: 1.3947029345231371e-08 eV/Angstrom Maximum stress component: 3.298118280970134e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.70973734 0.2729434 0.03881046] [0.79026266 0.7270566 0.53881046] [0.29026266 0.7729434 0.46118954] [0.20973734 0.2270566 0.96118954] [0.74701563 0.89365421 0.96024725] [0.75298437 0.10634579 0.46024725] [0.25298437 0.39365421 0.53975275] [0.24701563 0.60634579 0.03975275] [0.01917156 0.38877544 0.00885513] [0.48082844 0.61122456 0.50885513] [0.98082844 0.88877544 0.49114487] [0.51917156 0.11122456 0.99114487] [0.3605211 0.80941052 0.09271909] [0.1394789 0.19058948 0.59271909] [0.6394789 0.30941052 0.40728091] [0.8605211 0.69058948 0.90728091] [0.34210361 0.3071604 0.04349637] [0.15789639 0.6928396 0.54349637] [0.65789639 0.8071604 0.45650363] [0.84210361 0.1928396 0.95650363] [0.84321613 0.54417735 0.22723159] [0.65678387 0.45582265 0.72723159] [0.15678387 0.04417735 0.27276841] [0.34321613 0.95582265 0.77276841] [0.49634546 0.07037816 0.2508532 ] [0.00365454 0.92962184 0.7508532 ] [0.50365454 0.57037816 0.2491468 ] [0.99634546 0.42962184 0.7491468 ] [0.15278863 0.57900173 0.26236641] [0.34721137 0.42099827 0.76236641] [0.84721137 0.07900173 0.23763359] [0.65278863 0.92099827 0.73763359] [0.94857588 0.81205867 0.2605066 ] [0.55142412 0.18794133 0.7605066 ] [0.05142412 0.31205867 0.2394934 ] [0.44857588 0.68794133 0.7394934 ] [0.5161329 0.06091636 0.07289704] [0.9838671 0.93908364 0.57289704] [0.4838671 0.56091636 0.42710296] [0.0161329 0.43908364 0.92710296] [0.48756254 0.84343526 0.01883249] [0.01243746 0.15656474 0.51883249] [0.51243746 0.34343526 0.48116751] [0.98756254 0.65656474 0.98116751] [0.30876876 0.81678455 0.23874498] [0.19123124 0.18321545 0.73874498] [0.69123124 0.31678455 0.26125502] [0.80876876 0.68321545 0.76125502] [0.18880322 0.0638649 0.16344781] [0.31119678 0.9361351 0.66344781] [0.81119678 0.5638649 0.33655219] [0.68880322 0.4361351 0.83655219] [0.20335424 0.54577431 0.15705709] [0.29664576 0.45422569 0.65705709] [0.79664576 0.04577431 0.34294291] [0.70335424 0.95422569 0.84294291] [0.03094839 0.00698921 0.04089745] [0.46905161 0.99301079 0.54089745] [0.96905161 0.50698921 0.45910255] [0.53094839 0.49301079 0.95910255] [0.76574991 0.61570574 0.07020655] [0.73425009 0.38429426 0.57020655] [0.23425009 0.11570574 0.42979345] [0.26574991 0.88429426 0.92979345] [0.68799921 0.28951537 0.15476529] [0.81200079 0.71048463 0.65476529] [0.31200079 0.78951537 0.34523471] [0.18799921 0.21048463 0.84523471] [0.67803755 0.82929061 0.17412501] [0.82196245 0.17070939 0.67412501] [0.32196245 0.32929061 0.32587499] [0.17803755 0.67070939 0.82587499]] cellpar = Cell([3.5449416482971685, 4.508491173693859, 16.05175172059122]) forces = [[ 3.93716884e-09 2.96539938e-10 -1.69182912e-09] [-3.93716884e-09 -2.96539938e-10 -1.69182912e-09] [-3.93716884e-09 2.96539938e-10 1.69182912e-09] [ 3.93716884e-09 -2.96539938e-10 1.69182912e-09] [ 8.08162460e-10 -3.39775521e-09 -7.23304798e-11] [-8.08162460e-10 3.39775521e-09 -7.23304798e-11] [-8.08162460e-10 -3.39775521e-09 7.23304798e-11] [ 8.08162460e-10 3.39775521e-09 7.23304798e-11] [-3.38266888e-10 -1.54375242e-09 5.30690636e-09] [ 3.38266888e-10 1.54375242e-09 5.30690636e-09] [ 3.38266888e-10 -1.54375242e-09 -5.30690636e-09] [-3.38266888e-10 1.54375242e-09 -5.30690636e-09] [-5.85246052e-09 -2.81586922e-09 3.11134532e-09] [ 5.85246052e-09 2.81586922e-09 3.11134532e-09] [ 5.85246052e-09 -2.81586922e-09 -3.11134532e-09] [-5.85246052e-09 2.81586922e-09 -3.11134532e-09] [-8.50285182e-09 2.06892667e-09 9.44882113e-10] [ 8.50285182e-09 -2.06892667e-09 9.44882113e-10] [ 8.50285182e-09 2.06892667e-09 -9.44882113e-10] [-8.50285182e-09 -2.06892667e-09 -9.44882113e-10] [ 7.11023134e-10 -1.39470293e-08 6.98260119e-09] [-7.11023134e-10 1.39470293e-08 6.98260119e-09] [-7.11023134e-10 -1.39470293e-08 -6.98260119e-09] [ 7.11023134e-10 1.39470293e-08 -6.98260119e-09] [ 3.55830399e-10 -2.37474193e-09 -2.49920709e-09] [-3.55830399e-10 2.37474193e-09 -2.49920709e-09] [-3.55830399e-10 -2.37474193e-09 2.49920709e-09] [ 3.55830399e-10 2.37474193e-09 2.49920709e-09] [-4.75116929e-09 6.01940960e-09 -3.00622155e-10] [ 4.75116929e-09 -6.01940960e-09 -3.00622155e-10] [ 4.75116929e-09 6.01940960e-09 3.00622155e-10] [-4.75116929e-09 -6.01940960e-09 3.00622155e-10] [ 6.77503135e-09 9.50181628e-09 -3.59421825e-09] [-6.77503135e-09 -9.50181628e-09 -3.59421825e-09] [-6.77503135e-09 9.50181628e-09 3.59421825e-09] [ 6.77503135e-09 -9.50181628e-09 3.59421825e-09] [ 2.39060054e-09 2.67152092e-09 1.98356852e-09] [-2.39060054e-09 -2.67152092e-09 1.98356852e-09] [-2.39060054e-09 2.67152092e-09 -1.98356852e-09] [ 2.39060054e-09 -2.67152092e-09 -1.98356852e-09] [-2.06920330e-10 3.80466951e-10 -3.60714789e-09] [ 2.06920330e-10 -3.80466951e-10 -3.60714789e-09] [ 2.06920330e-10 3.80466951e-10 3.60714789e-09] [-2.06920330e-10 -3.80466951e-10 3.60714789e-09] [-7.35775615e-09 2.84367236e-09 5.38570648e-09] [ 7.35775615e-09 -2.84367236e-09 5.38570648e-09] [ 7.35775615e-09 2.84367236e-09 -5.38570648e-09] [-7.35775615e-09 -2.84367236e-09 -5.38570648e-09] [-9.53185351e-10 -5.99267210e-09 -1.04480123e-08] [ 9.53185351e-10 5.99267210e-09 -1.04480123e-08] [ 9.53185351e-10 -5.99267210e-09 1.04480123e-08] [-9.53185351e-10 5.99267210e-09 1.04480123e-08] [-2.97525650e-09 4.44604990e-09 -8.28917150e-09] [ 2.97525650e-09 -4.44604990e-09 -8.28917150e-09] [ 2.97525650e-09 4.44604990e-09 8.28917150e-09] [-2.97525650e-09 -4.44604990e-09 8.28917150e-09] [ 6.02091658e-09 -7.78511710e-10 -1.99303740e-09] [-6.02091658e-09 7.78511710e-10 -1.99303740e-09] [-6.02091658e-09 -7.78511710e-10 1.99303740e-09] [ 6.02091658e-09 7.78511710e-10 1.99303740e-09] [ 1.20740253e-09 4.53219761e-09 1.75289376e-09] [-1.20740253e-09 -4.53219761e-09 1.75289376e-09] [-1.20740253e-09 4.53219761e-09 -1.75289376e-09] [ 1.20740253e-09 -4.53219761e-09 -1.75289376e-09] [ 7.22721108e-09 -4.75907470e-09 3.96667964e-09] [-7.22721108e-09 4.75907470e-09 3.96667964e-09] [-7.22721108e-09 -4.75907470e-09 -3.96667964e-09] [ 7.22721108e-09 4.75907470e-09 -3.96667964e-09] [ 2.61695036e-09 4.33540914e-09 -6.47766716e-09] [-2.61695036e-09 -4.33540914e-09 -6.47766716e-09] [-2.61695036e-09 4.33540914e-09 6.47766716e-09] [ 2.61695036e-09 -4.33540914e-09 6.47766716e-09]] stress = [-1.25455175e-10 -1.08761012e-10 -3.29811828e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -29.742215313644085 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0