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 19:09:40 -284.717327 24.3098 BFGS: 1 19:09:40 -308.438649 21.6426 BFGS: 2 19:09:40 -333.393781 18.8820 BFGS: 3 19:09:40 -357.191617 17.0130 BFGS: 4 19:09:40 -382.141706 15.1475 BFGS: 5 19:09:40 -402.540328 16.4676 BFGS: 6 19:09:40 -420.917066 12.4357 BFGS: 7 19:09:40 -435.403930 11.7570 BFGS: 8 19:09:40 -448.196988 8.1930 BFGS: 9 19:09:40 -458.446122 8.3409 BFGS: 10 19:09:40 -465.657174 7.3384 BFGS: 11 19:09:40 -470.638939 4.7226 BFGS: 12 19:09:40 -473.609781 4.1550 BFGS: 13 19:09:40 -474.643578 3.8922 BFGS: 14 19:09:40 -475.102130 4.0325 BFGS: 15 19:09:40 -475.927590 4.0061 BFGS: 16 19:09:40 -476.557871 3.9498 BFGS: 17 19:09:40 -477.102074 3.8959 BFGS: 18 19:09:40 -477.632051 3.8784 BFGS: 19 19:09:40 -478.166385 3.8664 BFGS: 20 19:09:40 -478.705608 3.8663 BFGS: 21 19:09:40 -479.250393 3.8693 BFGS: 22 19:09:40 -479.797055 3.8753 BFGS: 23 19:09:41 -480.353067 3.8947 BFGS: 24 19:09:41 -480.903413 4.1463 BFGS: 25 19:09:41 -481.486724 4.4473 BFGS: 26 19:09:41 -482.103613 4.7318 BFGS: 27 19:09:41 -482.694328 5.3756 BFGS: 28 19:09:41 -483.392240 5.5209 BFGS: 29 19:09:41 -484.131515 5.6076 BFGS: 30 19:09:41 -484.964329 5.4707 BFGS: 31 19:09:41 -485.800104 5.3720 BFGS: 32 19:09:41 -486.772896 5.4342 BFGS: 33 19:09:41 -487.840399 5.0753 BFGS: 34 19:09:41 -488.634919 4.3640 BFGS: 35 19:09:41 -489.959253 4.4409 BFGS: 36 19:09:41 -491.297200 4.1677 BFGS: 37 19:09:41 -492.968298 4.3370 BFGS: 38 19:09:41 -494.022352 5.4881 BFGS: 39 19:09:41 -495.945717 5.1383 BFGS: 40 19:09:41 -497.009902 5.1576 BFGS: 41 19:09:41 -499.057234 4.8886 BFGS: 42 19:09:41 -500.998705 5.1351 BFGS: 43 19:09:41 -503.511210 5.9533 BFGS: 44 19:09:41 -506.505849 6.9332 BFGS: 45 19:09:41 -510.097866 7.7614 BFGS: 46 19:09:41 -514.808839 6.4545 BFGS: 47 19:09:41 -517.359571 4.3861 BFGS: 48 19:09:41 -518.570714 4.4618 BFGS: 49 19:09:41 -519.791696 4.7280 BFGS: 50 19:09:41 -521.031986 4.9719 BFGS: 51 19:09:41 -522.305320 5.2240 BFGS: 52 19:09:42 -523.574261 5.4958 BFGS: 53 19:09:42 -524.704086 5.8035 BFGS: 54 19:09:42 -525.805566 5.9955 BFGS: 55 19:09:42 -526.748211 6.2698 BFGS: 56 19:09:42 -527.750563 6.3278 BFGS: 57 19:09:42 -528.699512 6.5170 BFGS: 58 19:09:42 -529.658193 6.6787 BFGS: 59 19:09:42 -530.938968 6.8544 BFGS: 60 19:09:42 -532.946892 6.5991 BFGS: 61 19:09:42 -535.641343 6.1752 BFGS: 62 19:09:42 -538.167824 6.3951 BFGS: 63 19:09:42 -540.411669 6.6319 BFGS: 64 19:09:42 -543.315686 6.7212 BFGS: 65 19:09:42 -546.749252 6.3445 BFGS: 66 19:09:42 -550.075224 5.8407 BFGS: 67 19:09:42 -552.878092 6.1810 BFGS: 68 19:09:42 -555.703617 7.3647 BFGS: 69 19:09:42 -558.601404 8.9301 BFGS: 70 19:09:42 -561.528521 10.6326 BFGS: 71 19:09:42 -564.709917 12.1139 BFGS: 72 19:09:42 -568.517123 13.7718 BFGS: 73 19:09:42 -572.880743 14.9196 BFGS: 74 19:09:42 -576.830376 16.2026 BFGS: 75 19:09:42 -579.661410 16.5304 BFGS: 76 19:09:42 -582.339277 16.5224 BFGS: 77 19:09:42 -585.008875 16.7160 BFGS: 78 19:09:42 -587.624798 17.2907 BFGS: 79 19:09:43 -590.189767 17.6070 BFGS: 80 19:09:43 -592.677251 17.3148 BFGS: 81 19:09:43 -595.142395 16.2184 BFGS: 82 19:09:43 -597.616012 14.2846 BFGS: 83 19:09:43 -600.115826 13.1682 BFGS: 84 19:09:43 -602.573426 12.4755 BFGS: 85 19:09:43 -604.879513 11.7840 BFGS: 86 19:09:43 -607.144827 10.8771 BFGS: 87 19:09:43 -609.192700 9.8948 BFGS: 88 19:09:43 -611.147206 8.5221 BFGS: 89 19:09:43 -612.879197 6.8428 BFGS: 90 19:09:43 -614.405476 5.2102 BFGS: 91 19:09:43 -615.693682 5.0243 BFGS: 92 19:09:43 -616.839814 4.8313 BFGS: 93 19:09:43 -617.906661 4.7110 BFGS: 94 19:09:43 -618.957838 5.0994 BFGS: 95 19:09:43 -620.011591 5.8525 BFGS: 96 19:09:43 -621.088543 6.3328 BFGS: 97 19:09:43 -622.181175 6.6662 BFGS: 98 19:09:43 -623.298730 6.7249 BFGS: 99 19:09:43 -624.426627 6.6240 BFGS: 100 19:09:43 -625.561274 6.4723 BFGS: 101 19:09:43 -626.674644 6.2497 BFGS: 102 19:09:43 -627.868241 6.8756 BFGS: 103 19:09:43 -629.048279 7.3160 BFGS: 104 19:09:43 -630.238556 7.7316 BFGS: 105 19:09:44 -631.494854 8.4745 BFGS: 106 19:09:44 -632.994751 9.3210 BFGS: 107 19:09:44 -634.728621 10.0062 BFGS: 108 19:09:44 -637.066544 10.5005 BFGS: 109 19:09:44 -639.238990 10.6792 BFGS: 110 19:09:44 -641.295733 10.5610 BFGS: 111 19:09:44 -643.296625 9.9334 BFGS: 112 19:09:44 -645.084349 10.0000 BFGS: 113 19:09:44 -646.469961 9.9001 BFGS: 114 19:09:44 -647.632613 9.7354 BFGS: 115 19:09:44 -648.684195 9.5615 BFGS: 116 19:09:44 -649.673841 9.4092 BFGS: 117 19:09:44 -650.625102 9.3351 BFGS: 118 19:09:44 -651.550231 9.2863 BFGS: 119 19:09:44 -652.459264 9.2296 BFGS: 120 19:09:44 -653.348262 9.1583 BFGS: 121 19:09:44 -654.231286 9.0708 BFGS: 122 19:09:44 -655.104626 8.9727 BFGS: 123 19:09:44 -655.973189 8.8455 BFGS: 124 19:09:44 -656.835566 8.7188 BFGS: 125 19:09:44 -657.696786 8.5570 BFGS: 126 19:09:44 -658.555664 8.4075 BFGS: 127 19:09:44 -659.411108 8.2317 BFGS: 128 19:09:44 -660.270557 8.0745 BFGS: 129 19:09:44 -661.133097 7.9038 BFGS: 130 19:09:45 -661.999592 7.7599 BFGS: 131 19:09:45 -662.869585 7.6097 BFGS: 132 19:09:45 -663.740146 7.4853 BFGS: 133 19:09:45 -664.607516 7.3661 BFGS: 134 19:09:45 -665.471282 7.2666 BFGS: 135 19:09:45 -666.338674 7.1840 BFGS: 136 19:09:45 -667.208930 7.4163 BFGS: 137 19:09:45 -668.083989 7.7678 BFGS: 138 19:09:45 -668.961765 8.1159 BFGS: 139 19:09:45 -669.843968 8.4562 BFGS: 140 19:09:45 -670.735609 8.7776 BFGS: 141 19:09:45 -671.639577 9.0735 BFGS: 142 19:09:45 -672.559106 9.3342 BFGS: 143 19:09:45 -673.492935 9.5645 BFGS: 144 19:09:45 -674.442575 9.7614 BFGS: 145 19:09:45 -675.408197 9.9254 BFGS: 146 19:09:45 -676.389234 10.0612 BFGS: 147 19:09:45 -677.387962 10.1701 BFGS: 148 19:09:45 -678.403804 10.2562 BFGS: 149 19:09:45 -679.439766 10.7141 BFGS: 150 19:09:45 -680.492236 11.1842 BFGS: 151 19:09:45 -681.560206 11.6583 BFGS: 152 19:09:45 -682.636790 12.1255 BFGS: 153 19:09:45 -683.713804 12.5881 BFGS: 154 19:09:45 -684.781665 13.0276 BFGS: 155 19:09:46 -685.829031 13.4919 BFGS: 156 19:09:46 -686.840556 13.9226 BFGS: 157 19:09:46 -687.810678 14.2659 BFGS: 158 19:09:46 -688.757058 14.3763 BFGS: 159 19:09:46 -689.663087 14.4468 BFGS: 160 19:09:46 -690.529146 14.3597 BFGS: 161 19:09:46 -691.357891 14.2901 BFGS: 162 19:09:46 -692.151755 14.1226 BFGS: 163 19:09:46 -692.916235 14.0013 BFGS: 164 19:09:46 -693.655184 13.8138 BFGS: 165 19:09:46 -694.374507 13.6750 BFGS: 166 19:09:46 -695.077185 13.4944 BFGS: 167 19:09:46 -695.766838 13.3416 BFGS: 168 19:09:46 -696.445513 13.1674 BFGS: 169 19:09:46 -697.116860 13.0187 BFGS: 170 19:09:46 -697.781814 12.8474 BFGS: 171 19:09:46 -698.442769 12.7070 BFGS: 172 19:09:46 -699.100279 12.5398 BFGS: 173 19:09:46 -699.756265 12.4093 BFGS: 174 19:09:46 -700.409589 12.2508 BFGS: 175 19:09:46 -701.061265 12.1325 BFGS: 176 19:09:46 -701.709053 11.9935 BFGS: 177 19:09:46 -702.350079 11.9133 BFGS: 178 19:09:47 -703.003378 11.7869 BFGS: 179 19:09:47 -703.672435 11.6559 BFGS: 180 19:09:47 -704.354578 11.5210 BFGS: 181 19:09:47 -705.059209 11.4043 BFGS: 182 19:09:47 -705.795093 11.2856 BFGS: 183 19:09:47 -706.573802 11.1813 BFGS: 184 19:09:47 -707.406915 11.0642 BFGS: 185 19:09:47 -708.302647 11.0513 BFGS: 186 19:09:47 -709.264613 11.0872 BFGS: 187 19:09:47 -710.287377 11.1169 BFGS: 188 19:09:47 -711.354901 11.1470 BFGS: 189 19:09:47 -712.443203 11.1660 BFGS: 190 19:09:47 -713.531334 11.1907 BFGS: 191 19:09:47 -714.602072 11.2099 BFGS: 192 19:09:47 -715.648801 11.2280 BFGS: 193 19:09:47 -716.668227 11.2448 BFGS: 194 19:09:47 -717.647434 11.2524 BFGS: 195 19:09:47 -718.571407 11.2475 BFGS: 196 19:09:47 -719.529543 11.2644 BFGS: 197 19:09:47 -720.607807 11.3148 BFGS: 198 19:09:47 -721.770408 11.3663 BFGS: 199 19:09:47 -722.963549 11.4136 BFGS: 200 19:09:47 -724.160427 11.4591 BFGS: 201 19:09:48 -725.351168 11.5079 BFGS: 202 19:09:48 -726.522573 11.5568 BFGS: 203 19:09:48 -727.672102 11.6044 BFGS: 204 19:09:48 -728.796062 11.6453 BFGS: 205 19:09:48 -729.896862 11.6815 BFGS: 206 19:09:48 -730.977189 11.7145 BFGS: 207 19:09:48 -732.041078 11.7425 BFGS: 208 19:09:48 -733.089488 11.7624 BFGS: 209 19:09:48 -734.128827 11.7813 BFGS: 210 19:09:48 -735.163407 11.8024 BFGS: 211 19:09:48 -736.196211 11.8145 BFGS: 212 19:09:48 -737.233856 11.8270 BFGS: 213 19:09:48 -738.281842 11.8396 BFGS: 214 19:09:48 -739.345603 11.8552 BFGS: 215 19:09:48 -740.427824 11.8729 BFGS: 216 19:09:48 -741.532211 11.8906 BFGS: 217 19:09:48 -742.660617 11.9114 BFGS: 218 19:09:48 -743.815260 11.9339 BFGS: 219 19:09:48 -744.991911 11.9622 BFGS: 220 19:09:48 -746.191899 12.0555 BFGS: 221 19:09:48 -747.419454 12.6705 BFGS: 222 19:09:48 -748.674904 13.3725 BFGS: 223 19:09:49 -749.952016 14.1464 BFGS: 224 19:09:49 -751.224541 14.9309 BFGS: 225 19:09:49 -752.454492 15.6051 BFGS: 226 19:09:49 -753.644245 16.1312 BFGS: 227 19:09:49 -754.804112 16.4912 BFGS: 228 19:09:49 -755.964894 16.7240 BFGS: 229 19:09:49 -757.120932 16.8160 BFGS: 230 19:09:49 -758.317617 16.8503 BFGS: 231 19:09:49 -759.494864 16.7750 BFGS: 232 19:09:49 -760.710950 16.7115 BFGS: 233 19:09:49 -761.920617 16.5502 BFGS: 234 19:09:49 -763.132900 16.4473 BFGS: 235 19:09:49 -764.343627 16.2398 BFGS: 236 19:09:49 -765.543975 16.1115 BFGS: 237 19:09:49 -766.738338 15.8976 BFGS: 238 19:09:49 -767.925317 15.7331 BFGS: 239 19:09:49 -769.108474 15.5256 BFGS: 240 19:09:49 -770.288306 15.3392 BFGS: 241 19:09:49 -771.466847 15.1345 BFGS: 242 19:09:49 -772.645975 14.9407 BFGS: 243 19:09:49 -773.827937 14.7392 BFGS: 244 19:09:50 -775.012834 14.5435 BFGS: 245 19:09:50 -776.201555 14.3419 BFGS: 246 19:09:50 -777.391075 14.1393 BFGS: 247 19:09:50 -778.582818 13.9577 BFGS: 248 19:09:50 -779.756365 13.7947 BFGS: 249 19:09:50 -780.859725 13.6284 BFGS: 250 19:09:50 -781.871614 13.4507 BFGS: 251 19:09:50 -782.838041 13.2661 BFGS: 252 19:09:50 -783.864692 13.0848 BFGS: 253 19:09:50 -785.122268 12.9034 BFGS: 254 19:09:50 -786.613987 12.7300 BFGS: 255 19:09:50 -788.063832 12.5426 BFGS: 256 19:09:50 -789.589165 12.3750 BFGS: 257 19:09:50 -791.154774 12.2352 BFGS: 258 19:09:50 -792.827086 12.1154 BFGS: 259 19:09:50 -794.589441 12.0272 BFGS: 260 19:09:50 -796.458799 11.9583 BFGS: 261 19:09:50 -798.433144 11.9253 BFGS: 262 19:09:50 -800.498508 11.9178 BFGS: 263 19:09:50 -802.686034 11.9427 BFGS: 264 19:09:50 -804.962736 12.0052 BFGS: 265 19:09:51 -807.311547 12.0985 BFGS: 266 19:09:51 -809.707297 12.2352 BFGS: 267 19:09:51 -812.107702 12.4068 BFGS: 268 19:09:51 -815.230438 12.6544 BFGS: 269 19:09:51 -818.731321 13.0256 BFGS: 270 19:09:51 -822.222547 13.2929 BFGS: 271 19:09:51 -825.652690 13.4332 BFGS: 272 19:09:51 -828.694496 13.4369 BFGS: 273 19:09:51 -831.411396 13.3400 BFGS: 274 19:09:51 -833.846709 13.2064 BFGS: 275 19:09:51 -836.159439 13.0379 BFGS: 276 19:09:51 -838.328562 12.8788 BFGS: 277 19:09:51 -840.484654 12.6965 BFGS: 278 19:09:51 -842.536769 12.5320 BFGS: 279 19:09:51 -844.669897 12.3390 BFGS: 280 19:09:51 -846.775937 12.1423 BFGS: 281 19:09:51 -848.910765 11.9366 BFGS: 282 19:09:51 -851.101328 11.7306 BFGS: 283 19:09:51 -853.362236 11.6826 BFGS: 284 19:09:51 -855.704694 11.7413 BFGS: 285 19:09:51 -858.162052 11.8115 BFGS: 286 19:09:52 -860.737972 11.8955 BFGS: 287 19:09:52 -863.444522 11.9917 BFGS: 288 19:09:52 -866.292553 12.0993 BFGS: 289 19:09:52 -869.266285 12.2109 BFGS: 290 19:09:52 -872.414475 12.3303 BFGS: 291 19:09:52 -875.633573 12.4451 BFGS: 292 19:09:52 -878.509702 12.5033 BFGS: 293 19:09:52 -881.433099 12.5600 BFGS: 294 19:09:52 -883.914896 12.5817 BFGS: 295 19:09:52 -885.903099 12.6145 BFGS: 296 19:09:52 -887.995233 12.6174 BFGS: 297 19:09:52 -890.065537 12.8477 BFGS: 298 19:09:52 -892.081908 13.1692 BFGS: 299 19:09:52 -894.011607 13.3889 BFGS: 300 19:09:52 -895.860213 13.5944 BFGS: 301 19:09:52 -897.622385 13.7401 BFGS: 302 19:09:52 -899.315786 13.8833 BFGS: 303 19:09:52 -900.946836 13.9917 BFGS: 304 19:09:52 -902.530042 14.1039 BFGS: 305 19:09:52 -904.071774 14.1959 BFGS: 306 19:09:52 -905.581986 14.2928 BFGS: 307 19:09:53 -907.065996 14.3791 BFGS: 308 19:09:53 -908.529779 14.4675 BFGS: 309 19:09:53 -909.977922 14.5501 BFGS: 310 19:09:53 -911.414127 14.6340 BFGS: 311 19:09:53 -912.840583 14.7133 BFGS: 312 19:09:53 -914.258631 14.7929 BFGS: 313 19:09:53 -915.669958 14.8692 BFGS: 314 19:09:53 -917.074668 14.9471 BFGS: 315 19:09:53 -918.474295 15.0210 BFGS: 316 19:09:53 -919.869443 15.0939 BFGS: 317 19:09:53 -921.260483 15.2051 BFGS: 318 19:09:53 -922.647640 15.3524 BFGS: 319 19:09:53 -924.029954 15.4997 BFGS: 320 19:09:53 -925.408425 15.6470 BFGS: 321 19:09:53 -926.783215 15.7920 BFGS: 322 19:09:53 -928.153710 15.9372 BFGS: 323 19:09:53 -929.520351 16.0799 BFGS: 324 19:09:53 -930.883628 16.2240 BFGS: 325 19:09:53 -932.243492 16.3670 BFGS: 326 19:09:53 -933.600279 16.5089 BFGS: 327 19:09:53 -934.954055 16.6454 BFGS: 328 19:09:54 -936.304945 16.7836 BFGS: 329 19:09:54 -937.652039 16.9185 BFGS: 330 19:09:54 -938.996811 17.0545 BFGS: 331 19:09:54 -940.338939 17.1866 BFGS: 332 19:09:54 -941.679432 17.3195 BFGS: 333 19:09:54 -943.018217 17.4488 BFGS: 334 19:09:54 -944.355247 17.5803 BFGS: 335 19:09:54 -945.691193 17.7072 BFGS: 336 19:09:54 -947.026156 17.8363 BFGS: 337 19:09:54 -948.359580 17.9588 BFGS: 338 19:09:54 -949.692950 18.0847 BFGS: 339 19:09:54 -951.018603 18.1962 BFGS: 340 19:09:54 -952.338456 18.3512 BFGS: 341 19:09:54 -953.616640 18.3089 BFGS: 342 19:09:54 -954.890254 18.2013 BFGS: 343 19:09:54 -956.168935 18.2493 BFGS: 344 19:09:54 -957.431928 18.3466 BFGS: 345 19:09:54 -958.700062 18.4827 BFGS: 346 19:09:54 -959.958664 18.6176 BFGS: 347 19:09:54 -961.251976 18.7855 BFGS: 348 19:09:55 -962.537635 18.8953 BFGS: 349 19:09:55 -964.052953 19.5460 BFGS: 350 19:09:55 -965.521806 19.6959 BFGS: 351 19:09:55 -967.018142 19.8315 BFGS: 352 19:09:55 -968.588051 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-2210.534302 8.2050 BFGS: 1004 19:10:43 -2210.861795 8.1756 BFGS: 1005 19:10:43 -2211.203982 7.9157 BFGS: 1006 19:10:43 -2211.742261 7.8651 BFGS: 1007 19:10:43 -2212.356052 6.8781 BFGS: 1008 19:10:43 -2213.081028 6.2709 BFGS: 1009 19:10:43 -2213.721496 6.0114 BFGS: 1010 19:10:43 -2214.464482 6.6062 BFGS: 1011 19:10:44 -2215.138922 5.5897 BFGS: 1012 19:10:44 -2215.640083 5.0097 BFGS: 1013 19:10:44 -2215.986334 5.1387 BFGS: 1014 19:10:44 -2216.268418 5.0234 BFGS: 1015 19:10:44 -2216.618958 4.7975 BFGS: 1016 19:10:44 -2216.991831 4.6516 BFGS: 1017 19:10:44 -2217.362575 4.6520 BFGS: 1018 19:10:44 -2217.650738 4.6366 BFGS: 1019 19:10:44 -2217.840877 4.4969 BFGS: 1020 19:10:44 -2217.992065 4.3515 BFGS: 1021 19:10:44 -2218.165893 4.0336 BFGS: 1022 19:10:45 -2218.350763 3.6334 BFGS: 1023 19:10:45 -2218.502278 3.1394 BFGS: 1024 19:10:45 -2218.601697 2.8872 BFGS: 1025 19:10:45 -2218.666767 2.5287 BFGS: 1026 19:10:45 -2218.725036 2.3031 BFGS: 1027 19:10:45 -2218.787199 2.1703 BFGS: 1028 19:10:45 -2218.861992 1.8465 BFGS: 1029 19:10:45 -2218.918205 2.0065 BFGS: 1030 19:10:45 -2218.966224 2.1413 BFGS: 1031 19:10:45 -2218.990661 2.0635 BFGS: 1032 19:10:46 -2219.018662 1.9156 BFGS: 1033 19:10:46 -2219.038047 1.8194 BFGS: 1034 19:10:46 -2219.067158 2.0450 BFGS: 1035 19:10:46 -2219.086364 2.0648 BFGS: 1036 19:10:46 -2219.115437 1.9678 BFGS: 1037 19:10:46 -2219.139355 1.7867 BFGS: 1038 19:10:46 -2219.182974 1.8739 BFGS: 1039 19:10:46 -2219.229103 1.9233 BFGS: 1040 19:10:46 -2219.284770 1.8696 BFGS: 1041 19:10:46 -2219.322257 1.7540 BFGS: 1042 19:10:47 -2219.345544 1.7271 BFGS: 1043 19:10:47 -2219.359799 1.7330 BFGS: 1044 19:10:47 -2219.374003 1.7769 BFGS: 1045 19:10:47 -2219.388218 1.8250 BFGS: 1046 19:10:47 -2219.410502 1.9004 BFGS: 1047 19:10:47 -2219.439623 1.9242 BFGS: 1048 19:10:47 -2219.491290 1.8120 BFGS: 1049 19:10:47 -2219.549863 1.4895 BFGS: 1050 19:10:47 -2219.603616 1.2663 BFGS: 1051 19:10:47 -2219.631519 1.0175 BFGS: 1052 19:10:47 -2219.644765 1.1403 BFGS: 1053 19:10:48 -2219.653630 1.2154 BFGS: 1054 19:10:48 -2219.662165 1.2605 BFGS: 1055 19:10:48 -2219.673445 1.2839 BFGS: 1056 19:10:48 -2219.692954 1.2976 BFGS: 1057 19:10:48 -2219.729226 1.3564 BFGS: 1058 19:10:48 -2219.788974 1.4852 BFGS: 1059 19:10:48 -2219.853396 1.6119 BFGS: 1060 19:10:48 -2219.897422 1.5116 BFGS: 1061 19:10:48 -2219.929203 1.5012 BFGS: 1062 19:10:48 -2219.955149 1.4481 BFGS: 1063 19:10:49 -2219.987956 1.3425 BFGS: 1064 19:10:49 -2220.019862 1.2674 BFGS: 1065 19:10:49 -2220.057938 1.1788 BFGS: 1066 19:10:49 -2220.096158 1.0603 BFGS: 1067 19:10:49 -2220.147905 1.1137 BFGS: 1068 19:10:49 -2220.202890 1.1987 BFGS: 1069 19:10:49 -2220.244536 1.1834 BFGS: 1070 19:10:49 -2220.277394 1.0960 BFGS: 1071 19:10:49 -2220.307209 1.1847 BFGS: 1072 19:10:49 -2220.340670 1.5015 BFGS: 1073 19:10:49 -2220.373582 1.9020 BFGS: 1074 19:10:50 -2220.409451 1.9727 BFGS: 1075 19:10:50 -2220.464167 1.9149 BFGS: 1076 19:10:50 -2220.522436 1.4934 BFGS: 1077 19:10:50 -2220.603513 1.6413 BFGS: 1078 19:10:50 -2220.657865 1.8106 BFGS: 1079 19:10:50 -2220.680158 1.8676 BFGS: 1080 19:10:50 -2220.684185 1.8508 BFGS: 1081 19:10:50 -2220.686487 1.8072 BFGS: 1082 19:10:50 -2220.687849 1.7957 BFGS: 1083 19:10:50 -2220.691131 1.7607 BFGS: 1084 19:10:51 -2220.695222 1.7318 BFGS: 1085 19:10:51 -2220.706527 1.7484 BFGS: 1086 19:10:51 -2220.725791 1.8387 BFGS: 1087 19:10:51 -2220.754631 1.8728 BFGS: 1088 19:10:51 -2220.777036 1.8009 BFGS: 1089 19:10:51 -2220.786962 1.6828 BFGS: 1090 19:10:51 -2220.791432 1.6153 BFGS: 1091 19:10:51 -2220.796660 1.5783 BFGS: 1092 19:10:51 -2220.805109 1.6131 BFGS: 1093 19:10:51 -2220.819821 1.5974 BFGS: 1094 19:10:51 -2220.842772 1.4844 BFGS: 1095 19:10:52 -2220.879602 1.2406 BFGS: 1096 19:10:52 -2220.926386 1.0306 BFGS: 1097 19:10:52 -2220.970567 0.6632 BFGS: 1098 19:10:52 -2220.992732 0.2651 BFGS: 1099 19:10:52 -2220.998274 0.1964 BFGS: 1100 19:10:52 -2220.999294 0.1806 BFGS: 1101 19:10:52 -2220.999708 0.1732 BFGS: 1102 19:10:52 -2221.000010 0.1675 BFGS: 1103 19:10:52 -2221.000180 0.1783 BFGS: 1104 19:10:52 -2221.000570 0.2358 BFGS: 1105 19:10:53 -2221.000752 0.2564 BFGS: 1106 19:10:53 -2221.001597 0.3030 BFGS: 1107 19:10:53 -2221.003028 0.3305 BFGS: 1108 19:10:53 -2221.005962 0.3125 BFGS: 1109 19:10:53 -2221.009952 0.3194 BFGS: 1110 19:10:53 -2221.013234 0.2085 BFGS: 1111 19:10:53 -2221.014506 0.1680 BFGS: 1112 19:10:53 -2221.014852 0.1653 BFGS: 1113 19:10:53 -2221.015023 0.1628 BFGS: 1114 19:10:53 -2221.015120 0.1609 BFGS: 1115 19:10:53 -2221.015201 0.1569 BFGS: 1116 19:10:54 -2221.015216 0.1567 BFGS: 1117 19:10:54 -2221.015350 0.1530 BFGS: 1118 19:10:54 -2221.015529 0.1480 BFGS: 1119 19:10:54 -2221.015963 0.1356 BFGS: 1120 19:10:54 -2221.016728 0.1377 BFGS: 1121 19:10:54 -2221.017764 0.1349 BFGS: 1122 19:10:54 -2221.018470 0.1169 BFGS: 1123 19:10:54 -2221.018671 0.1127 BFGS: 1124 19:10:54 -2221.018704 0.1131 BFGS: 1125 19:10:54 -2221.018718 0.1162 BFGS: 1126 19:10:55 -2221.018724 0.1214 BFGS: 1127 19:10:55 -2221.018726 0.1231 BFGS: 1128 19:10:55 -2221.018731 0.1275 BFGS: 1129 19:10:55 -2221.018735 0.1294 BFGS: 1130 19:10:55 -2221.018751 0.1338 BFGS: 1131 19:10:55 -2221.018786 0.1385 BFGS: 1132 19:10:55 -2221.018882 0.1446 BFGS: 1133 19:10:55 -2221.019110 0.1497 BFGS: 1134 19:10:55 -2221.019630 0.1604 BFGS: 1135 19:10:55 -2221.020574 0.1722 BFGS: 1136 19:10:56 -2221.021682 0.1260 BFGS: 1137 19:10:56 -2221.022296 0.0440 BFGS: 1138 19:10:56 -2221.022420 0.0282 BFGS: 1139 19:10:56 -2221.022429 0.0250 BFGS: 1140 19:10:56 -2221.022431 0.0240 BFGS: 1141 19:10:56 -2221.022433 0.0220 BFGS: 1142 19:10:56 -2221.022435 0.0216 BFGS: 1143 19:10:56 -2221.022443 0.0241 BFGS: 1144 19:10:56 -2221.022459 0.0271 BFGS: 1145 19:10:56 -2221.022497 0.0305 BFGS: 1146 19:10:56 -2221.022563 0.0305 BFGS: 1147 19:10:57 -2221.022644 0.0228 BFGS: 1148 19:10:57 -2221.022689 0.0100 BFGS: 1149 19:10:57 -2221.022698 0.0017 BFGS: 1150 19:10:57 -2221.022698 0.0003 BFGS: 1151 19:10:57 -2221.022698 0.0001 BFGS: 1152 19:10:57 -2221.022698 0.0000 BFGS: 1153 19:10:57 -2221.022698 0.0000 BFGS: 1154 19:10:57 -2221.022698 0.0000 BFGS: 1155 19:10:57 -2221.022698 0.0000 BFGS: 1156 19:10:57 -2221.022698 0.0000 BFGS: 1157 19:10:58 -2221.022698 0.0000 BFGS: 1158 19:10:58 -2221.022698 0.0000 BFGS: 1159 19:10:58 -2221.022698 0.0000 BFGS: 1160 19:10:58 -2221.022698 0.0000 BFGS: 1161 19:10:58 -2221.022698 0.0000 Minimization converged after 1161 steps. Maximum force component: 1.0179818010750308e-08 eV/Angstrom Maximum stress component: 5.590261773760784e-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 = [[5.33518482e-12 6.32372770e-01 3.20884927e-02] [5.00000000e-01 3.67627230e-01 5.32088493e-01] [1.00000000e+00 1.32372770e-01 4.67911507e-01] [5.00000000e-01 8.67627230e-01 9.67911507e-01] [6.82015838e-12 7.69817480e-01 9.78653475e-01] [5.00000000e-01 2.30182520e-01 4.78653475e-01] [1.00000000e+00 2.69817480e-01 5.21346525e-01] [5.00000000e-01 7.30182520e-01 2.13465251e-02] [5.00000000e-01 2.36493310e-01 9.81391209e-01] [1.00000000e+00 7.63506690e-01 4.81391209e-01] [5.00000000e-01 7.36493310e-01 5.18608791e-01] [6.91973658e-12 2.63506690e-01 1.86087908e-02] [5.00000000e-01 8.70511658e-01 1.56580981e-01] [1.00000000e+00 1.29488342e-01 6.56580981e-01] [5.00000000e-01 3.70511658e-01 3.43419019e-01] [6.31383834e-12 6.29488342e-01 8.43419019e-01] [1.00000000e+00 4.99318962e-01 9.75271434e-02] [5.00000000e-01 5.00681038e-01 5.97527143e-01] [2.59592348e-12 9.99318962e-01 4.02472857e-01] [5.00000000e-01 6.81038006e-04 9.02472857e-01] [5.00000000e-01 9.43558400e-01 2.28660801e-01] [1.00000000e+00 5.64415997e-02 7.28660801e-01] [5.00000000e-01 4.43558400e-01 2.71339199e-01] [3.94002279e-12 5.56441600e-01 7.71339199e-01] [1.00000000e+00 3.55339544e-01 2.49789116e-01] [5.00000000e-01 6.44660456e-01 7.49789116e-01] [6.49521279e-12 8.55339544e-01 2.50210884e-01] [5.00000000e-01 1.44660456e-01 7.50210884e-01] [7.19925198e-12 7.83667221e-01 1.77039914e-01] [5.00000000e-01 2.16332779e-01 6.77039914e-01] [1.00000000e+00 2.83667221e-01 3.22960086e-01] [5.00000000e-01 7.16332779e-01 8.22960086e-01] [7.28461735e-12 9.48125773e-01 1.82128509e-01] [5.00000000e-01 5.18742267e-02 6.82128509e-01] [1.00000000e+00 4.48125773e-01 3.17871491e-01] [5.00000000e-01 5.51874227e-01 8.17871491e-01] [2.57660731e-12 3.36023722e-01 8.86867662e-02] [5.00000000e-01 6.63976278e-01 5.88686766e-01] [1.00000000e+00 8.36023722e-01 4.11313234e-01] [5.00000000e-01 1.63976278e-01 9.11313234e-01] [5.00000000e-01 2.48580349e-01 6.46503538e-02] [1.00000000e+00 7.51419651e-01 5.64650354e-01] [5.00000000e-01 7.48580349e-01 4.35349646e-01] [6.85496104e-12 2.51419651e-01 9.35349646e-01] [5.00000000e-01 2.75241637e-01 2.75292241e-01] [5.41122702e-12 7.24758363e-01 7.75292241e-01] [5.00000000e-01 7.75241637e-01 2.24707759e-01] [1.00000000e+00 2.24758363e-01 7.24707759e-01] [5.00000000e-01 3.80609142e-01 1.67307494e-01] [1.00000000e+00 6.19390858e-01 6.67307494e-01] [5.00000000e-01 8.80609142e-01 3.32692506e-01] [1.26987310e-12 1.19390858e-01 8.32692506e-01] [5.00000000e-01 6.54721724e-01 1.23459020e-01] [1.00000000e+00 3.45278276e-01 6.23459020e-01] [5.00000000e-01 1.54721724e-01 3.76540980e-01] [1.98273787e-12 8.45278276e-01 8.76540980e-01] [5.00000000e-01 4.46622941e-01 1.74232372e-02] [4.17039883e-13 5.53377059e-01 5.17423237e-01] [5.00000000e-01 9.46622941e-01 4.82576763e-01] [1.00000000e+00 5.33770592e-02 9.82576763e-01] [4.86785675e-12 8.69001384e-01 7.38426458e-02] [5.00000000e-01 1.30998616e-01 5.73842646e-01] [1.00000000e+00 3.69001384e-01 4.26157354e-01] [5.00000000e-01 6.30998616e-01 9.26157354e-01] [9.40292288e-12 1.28244393e-01 1.24279116e-01] [5.00000000e-01 8.71755607e-01 6.24279116e-01] [1.00000000e+00 6.28244393e-01 3.75720884e-01] [5.00000000e-01 3.71755607e-01 8.75720884e-01] [1.12154047e-12 1.01922302e-01 2.61043000e-01] [5.00000000e-01 8.98077698e-01 7.61043000e-01] [1.00000000e+00 6.01922302e-01 2.38957000e-01] [5.00000000e-01 3.98077698e-01 7.38957000e-01]] cellpar = Cell([2.1428682945378323, 7.65024457419306, 15.716652874381158]) forces = [[-1.23966538e-10 4.64919037e-09 -3.76127922e-09] [ 1.23966538e-10 -4.64919037e-09 -3.76127922e-09] [ 1.23966538e-10 4.64919037e-09 3.76127922e-09] [-1.23966538e-10 -4.64919037e-09 3.76127922e-09] [-1.30066003e-09 -6.80575063e-10 3.01758803e-09] [ 1.30066003e-09 6.80575063e-10 3.01758803e-09] [ 1.30066003e-09 -6.80575063e-10 -3.01758803e-09] [-1.30066003e-09 6.80575063e-10 -3.01758803e-09] [-7.46958439e-10 -1.09729799e-09 -2.56160646e-10] [ 7.46958439e-10 1.09729799e-09 -2.56160646e-10] [ 7.46958439e-10 -1.09729799e-09 2.56160646e-10] [-7.46958439e-10 1.09729799e-09 2.56160646e-10] [ 1.28023019e-09 3.25890846e-09 -4.46122142e-09] [-1.28023019e-09 -3.25890846e-09 -4.46122142e-09] [-1.28023019e-09 3.25890846e-09 4.46122142e-09] [ 1.28023019e-09 -3.25890846e-09 4.46122142e-09] [ 3.70312652e-09 8.11607780e-09 -2.54864683e-09] [-3.70312652e-09 -8.11607780e-09 -2.54864683e-09] [-3.70312652e-09 8.11607780e-09 2.54864683e-09] [ 3.70312652e-09 -8.11607780e-09 2.54864683e-09] [ 3.62446644e-09 1.83448790e-10 -6.29307334e-10] [-3.62446644e-09 -1.83448790e-10 -6.29307334e-10] [-3.62446644e-09 1.83448790e-10 6.29307334e-10] [ 3.62446644e-09 -1.83448790e-10 6.29307334e-10] [ 5.58511559e-09 -4.20820669e-09 -4.99312119e-09] [-5.58511559e-09 4.20820669e-09 -4.99312119e-09] [-5.58511559e-09 -4.20820669e-09 4.99312119e-09] [ 5.58511559e-09 4.20820669e-09 4.99312119e-09] [-3.88161036e-09 -1.99543231e-09 2.38495595e-09] [ 3.88161036e-09 1.99543231e-09 2.38495595e-09] [ 3.88161036e-09 -1.99543231e-09 -2.38495595e-09] [-3.88161036e-09 1.99543231e-09 -2.38495595e-09] [-3.78644262e-09 1.86293880e-09 1.17049578e-09] [ 3.78644262e-09 -1.86293880e-09 1.17049578e-09] [ 3.78644262e-09 1.86293880e-09 -1.17049578e-09] [-3.78644262e-09 -1.86293880e-09 -1.17049578e-09] [ 1.30085569e-09 1.87501649e-09 -5.95663054e-09] [-1.30085569e-09 -1.87501649e-09 -5.95663054e-09] [-1.30085569e-09 1.87501649e-09 5.95663054e-09] [ 1.30085569e-09 -1.87501649e-09 5.95663054e-09] [-1.47091836e-09 -2.37613356e-09 5.81509953e-10] [ 1.47091836e-09 2.37613356e-09 5.81509953e-10] [ 1.47091836e-09 -2.37613356e-09 -5.81509953e-10] [-1.47091836e-09 2.37613356e-09 -5.81509953e-10] [-4.98473118e-10 1.12273876e-09 9.36469875e-10] [ 4.98473118e-10 -1.12273876e-09 9.36469875e-10] [ 4.98473118e-10 1.12273876e-09 -9.36469875e-10] [-4.98473118e-10 -1.12273876e-09 -9.36469875e-10] [-2.45596566e-09 -3.44926740e-09 1.01798180e-08] [ 2.45596566e-09 3.44926740e-09 1.01798180e-08] [ 2.45596566e-09 -3.44926740e-09 -1.01798180e-08] [-2.45596566e-09 3.44926740e-09 -1.01798180e-08] [-2.57272672e-10 -1.37235298e-09 2.09727591e-10] [ 2.57272672e-10 1.37235298e-09 2.09727591e-10] [ 2.57272672e-10 -1.37235298e-09 -2.09727591e-10] [-2.57272672e-10 1.37235298e-09 -2.09727591e-10] [ 9.57300922e-10 -1.98818986e-09 -1.76316643e-10] [-9.57300922e-10 1.98818986e-09 -1.76316643e-10] [-9.57300922e-10 -1.98818986e-09 1.76316643e-10] [ 9.57300922e-10 1.98818986e-09 1.76316643e-10] [ 7.91969940e-10 7.38322721e-10 -4.43930236e-10] [-7.91969940e-10 -7.38322721e-10 -4.43930236e-10] [-7.91969940e-10 7.38322721e-10 4.43930236e-10] [ 7.91969940e-10 -7.38322721e-10 4.43930236e-10] [-6.31100726e-10 3.33713219e-09 -2.32381597e-09] [ 6.31100726e-10 -3.33713219e-09 -2.32381597e-09] [ 6.31100726e-10 3.33713219e-09 2.32381597e-09] [-6.31100726e-10 -3.33713219e-09 2.32381597e-09] [-1.08188284e-09 -3.22865186e-09 -1.81558743e-09] [ 1.08188284e-09 3.22865186e-09 -1.81558743e-09] [ 1.08188284e-09 -3.22865186e-09 1.81558743e-09] [-1.08188284e-09 3.22865186e-09 1.81558743e-09]] stress = [-7.40405347e-11 -5.59026177e-10 -3.21050850e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -30.847537478402543 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oP72_19_12a_6a, while relaxed is A2B_oP72_62_12c_6c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.