element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_148_def_f Parameter names: ['a', 'c/a', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.3978133', '1.2901474', '0.74779699', '0.22544201', '0.22770705', '0.75282408', '0.0031744776', '0.38930942'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0.5 ] [0.5 0. 0. ] [0.8273917 0.17487334 0.40031535] [0.00754009 0.37859485 0.38176933]] spacegroup = 148 cell = [[8.3978, 0, 0], [-4.1989, 7.272708135901, 0], [0, 0, 10.8344]] ========================================= Step Time Energy fmax BFGS: 0 09:20:39 -313.083882 26.686375 BFGS: 1 09:20:40 -333.959657 16.712954 BFGS: 2 09:20:40 -348.712394 14.498604 BFGS: 3 09:20:40 -364.560295 11.909330 BFGS: 4 09:20:40 -378.203201 10.162544 BFGS: 5 09:20:40 -389.909945 7.901926 BFGS: 6 09:20:41 -400.133015 6.087747 BFGS: 7 09:20:41 -408.613279 5.474118 BFGS: 8 09:20:41 -415.103112 4.821960 BFGS: 9 09:20:42 -419.052957 4.558859 BFGS: 10 09:20:42 -421.910713 5.217288 BFGS: 11 09:20:42 -424.217941 5.727719 BFGS: 12 09:20:42 -426.218761 6.142426 BFGS: 13 09:20:43 -428.032503 6.495500 BFGS: 14 09:20:43 -429.726869 6.812039 BFGS: 15 09:20:43 -431.342180 7.092854 BFGS: 16 09:20:43 -432.905925 7.351835 BFGS: 17 09:20:43 -434.433289 7.595155 BFGS: 18 09:20:43 -435.942544 7.826369 BFGS: 19 09:20:43 -437.433951 8.048568 BFGS: 20 09:20:44 -438.913577 8.264018 BFGS: 21 09:20:44 -440.386170 8.479579 BFGS: 22 09:20:44 -441.857252 8.691014 BFGS: 23 09:20:44 -443.331722 8.898647 BFGS: 24 09:20:45 -444.812059 9.091054 BFGS: 25 09:20:45 -446.311370 9.263973 BFGS: 26 09:20:45 -447.844940 9.416480 BFGS: 27 09:20:46 -449.419384 9.552954 BFGS: 28 09:20:46 -451.039422 9.679812 BFGS: 29 09:20:46 -452.708028 9.796444 BFGS: 30 09:20:47 -454.428211 9.907628 BFGS: 31 09:20:47 -456.202349 10.015683 BFGS: 32 09:20:47 -458.033082 10.122302 BFGS: 33 09:20:47 -459.923560 10.228685 BFGS: 34 09:20:47 -461.878702 10.330011 BFGS: 35 09:20:47 -463.906807 10.438043 BFGS: 36 09:20:47 -466.008055 10.547899 BFGS: 37 09:20:47 -468.189728 10.659808 BFGS: 38 09:20:48 -470.462237 10.773222 BFGS: 39 09:20:48 -472.831194 10.893652 BFGS: 40 09:20:48 -475.309678 11.011654 BFGS: 41 09:20:48 -477.905654 11.132756 BFGS: 42 09:20:48 -480.632976 11.256966 BFGS: 43 09:20:48 -483.507854 11.382943 BFGS: 44 09:20:48 -486.553495 11.512441 BFGS: 45 09:20:48 -489.788576 11.646626 BFGS: 46 09:20:49 -493.237973 11.784395 BFGS: 47 09:20:49 -496.932705 11.927205 BFGS: 48 09:20:49 -500.908228 12.072410 BFGS: 49 09:20:49 -505.205907 12.220996 BFGS: 50 09:20:49 -509.868384 12.371591 BFGS: 51 09:20:49 -514.922072 12.524818 BFGS: 52 09:20:49 -520.371550 12.680869 BFGS: 53 09:20:49 -526.225522 12.829343 BFGS: 54 09:20:50 -532.426106 12.968492 BFGS: 55 09:20:50 -538.817674 13.090480 BFGS: 56 09:20:50 -545.003562 13.185389 BFGS: 57 09:20:50 -550.246310 13.243832 BFGS: 58 09:20:50 -554.262983 13.272522 BFGS: 59 09:20:50 -557.275570 13.283344 BFGS: 60 09:20:50 -559.642545 13.290277 BFGS: 61 09:20:50 -561.628321 13.296108 BFGS: 62 09:20:51 -563.385788 13.302287 BFGS: 63 09:20:51 -564.999459 13.310642 BFGS: 64 09:20:51 -566.517499 13.321329 BFGS: 65 09:20:51 -567.968447 13.334255 BFGS: 66 09:20:51 -569.370024 13.349217 BFGS: 67 09:20:51 -570.733718 13.365958 BFGS: 68 09:20:51 -572.067370 13.386799 BFGS: 69 09:20:51 -573.377144 13.406254 BFGS: 70 09:20:52 -574.665923 13.426534 BFGS: 71 09:20:52 -575.936508 13.454614 BFGS: 72 09:20:52 -577.189296 13.476362 BFGS: 73 09:20:52 -578.427560 13.497748 BFGS: 74 09:20:52 -579.652116 13.518576 BFGS: 75 09:20:52 -580.863612 13.543483 BFGS: 76 09:20:53 -582.062091 13.563951 BFGS: 77 09:20:53 -583.248352 13.582301 BFGS: 78 09:20:53 -584.422538 13.599094 BFGS: 79 09:20:53 -585.584796 13.617281 BFGS: 80 09:20:53 -586.735253 13.630640 BFGS: 81 09:20:53 -587.873995 13.642110 BFGS: 82 09:20:54 -589.001116 13.651650 BFGS: 83 09:20:54 -590.116758 13.659235 BFGS: 84 09:20:54 -591.221108 13.664857 BFGS: 85 09:20:54 -592.314396 13.668530 BFGS: 86 09:20:54 -593.397012 13.670628 BFGS: 87 09:20:54 -594.470307 13.670368 BFGS: 88 09:20:55 -595.533302 13.671424 BFGS: 89 09:20:55 -596.585946 13.668008 BFGS: 90 09:20:55 -597.629440 13.664040 BFGS: 91 09:20:55 -598.664589 13.657570 BFGS: 92 09:20:55 -599.692892 13.649745 BFGS: 93 09:20:56 -600.712703 13.640397 BFGS: 94 09:20:56 -601.724352 13.629705 BFGS: 95 09:20:56 -602.728184 13.617809 BFGS: 96 09:20:56 -603.725069 13.617867 BFGS: 97 09:20:56 -604.713540 13.605700 BFGS: 98 09:20:56 -605.695772 13.597879 BFGS: 99 09:20:57 -606.671002 13.583614 BFGS: 100 09:20:57 -607.640263 13.568227 BFGS: 101 09:20:57 -608.603745 13.552038 BFGS: 102 09:20:57 -609.561725 13.539946 BFGS: 103 09:20:57 -610.514121 13.522654 BFGS: 104 09:20:57 -611.461556 13.504906 BFGS: 105 09:20:57 -612.404474 13.498455 BFGS: 106 09:20:58 -613.341842 13.481522 BFGS: 107 09:20:58 -614.275141 13.463831 BFGS: 108 09:20:58 -615.204448 13.445805 BFGS: 109 09:20:58 -616.130119 13.432608 BFGS: 110 09:20:58 -617.051803 13.414692 BFGS: 111 09:20:58 -617.970017 13.398895 BFGS: 112 09:20:59 -618.885870 13.388450 BFGS: 113 09:20:59 -619.798027 13.369790 BFGS: 114 09:20:59 -620.707401 13.357807 BFGS: 115 09:20:59 -621.613372 13.340620 BFGS: 116 09:20:59 -622.516819 13.323472 BFGS: 117 09:20:59 -623.417778 13.306669 BFGS: 118 09:21:00 -624.316841 13.310198 BFGS: 119 09:21:00 -625.212733 13.297143 BFGS: 120 09:21:00 -626.106758 13.282826 BFGS: 121 09:21:00 -626.998932 13.268375 BFGS: 122 09:21:01 -627.889220 13.260760 BFGS: 123 09:21:01 -628.777059 13.248881 BFGS: 124 09:21:01 -629.663256 13.236793 BFGS: 125 09:21:02 -630.547745 13.225034 BFGS: 126 09:21:02 -631.430558 13.213766 BFGS: 127 09:21:02 -632.311739 13.203079 BFGS: 128 09:21:02 -633.191334 13.193033 BFGS: 129 09:21:03 -634.069386 13.183676 BFGS: 130 09:21:03 -634.945935 13.175044 BFGS: 131 09:21:03 -635.821018 13.167167 BFGS: 132 09:21:03 -636.694692 13.157913 BFGS: 133 09:21:03 -637.566417 13.152765 BFGS: 134 09:21:03 -638.436937 13.147639 BFGS: 135 09:21:03 -639.306117 13.143255 BFGS: 136 09:21:04 -640.174251 13.144419 BFGS: 137 09:21:04 -641.041201 13.141560 BFGS: 138 09:21:04 -641.907057 13.139269 BFGS: 139 09:21:04 -642.771890 13.137463 BFGS: 140 09:21:04 -643.635756 13.136150 BFGS: 141 09:21:04 -644.498738 13.135292 BFGS: 142 09:21:04 -645.360957 13.134805 BFGS: 143 09:21:04 -646.222616 13.134512 BFGS: 144 09:21:04 -647.084412 13.133664 BFGS: 145 09:21:04 -647.946432 13.132310 BFGS: 146 09:21:04 -648.808762 13.130474 BFGS: 147 09:21:04 -649.671603 13.132907 BFGS: 148 09:21:04 -650.535406 13.130599 BFGS: 149 09:21:05 -651.399752 13.127920 BFGS: 150 09:21:05 -652.264713 13.124752 BFGS: 151 09:21:05 -653.130557 13.132815 BFGS: 152 09:21:05 -653.997509 13.128285 BFGS: 153 09:21:05 -654.865053 13.124232 BFGS: 154 09:21:05 -655.733360 13.119899 BFGS: 155 09:21:06 -656.602424 13.115460 BFGS: 156 09:21:06 -657.472313 13.116290 BFGS: 157 09:21:06 -658.343383 13.111712 BFGS: 158 09:21:06 -659.215337 13.106570 BFGS: 159 09:21:06 -660.088176 13.106996 BFGS: 160 09:21:07 -660.962648 13.101985 BFGS: 161 09:21:07 -661.838659 13.098157 BFGS: 162 09:21:07 -662.715664 13.092678 BFGS: 163 09:21:07 -663.593293 13.087887 BFGS: 164 09:21:07 -664.471932 13.083619 BFGS: 165 09:21:08 -665.352186 13.080253 BFGS: 166 09:21:08 -666.233292 13.075280 BFGS: 167 09:21:08 -667.114899 13.070897 BFGS: 168 09:21:08 -667.997079 13.066206 BFGS: 169 09:21:08 -668.879964 13.066977 BFGS: 170 09:21:09 -669.767617 13.062211 BFGS: 171 09:21:09 -670.655389 13.058689 BFGS: 172 09:21:09 -671.543552 13.059949 BFGS: 173 09:21:09 -672.432951 13.058715 BFGS: 174 09:21:09 -673.323395 13.055936 BFGS: 175 09:21:10 -674.213765 13.053185 BFGS: 176 09:21:10 -675.103891 13.050936 BFGS: 177 09:21:10 -675.993671 13.048932 BFGS: 178 09:21:10 -676.882928 13.047459 BFGS: 179 09:21:10 -677.771512 13.046471 BFGS: 180 09:21:10 -678.659242 13.046173 BFGS: 181 09:21:11 -679.545975 13.046590 BFGS: 182 09:21:11 -680.431595 13.047840 BFGS: 183 09:21:11 -681.316108 13.049855 BFGS: 184 09:21:11 -682.200410 13.067017 BFGS: 185 09:21:11 -683.086798 13.077642 BFGS: 186 09:21:11 -683.975929 13.075631 BFGS: 187 09:21:11 -684.866615 13.075777 BFGS: 188 09:21:12 -685.761271 13.069471 BFGS: 189 09:21:12 -686.661391 13.058128 BFGS: 190 09:21:12 -687.567886 13.040675 BFGS: 191 09:21:12 -688.481176 13.018274 BFGS: 192 09:21:12 -689.401524 12.991706 BFGS: 193 09:21:12 -690.329759 12.965090 BFGS: 194 09:21:12 -691.265903 12.927281 BFGS: 195 09:21:13 -692.209795 12.887392 BFGS: 196 09:21:13 -693.161104 12.840596 BFGS: 197 09:21:13 -694.116530 12.781007 BFGS: 198 09:21:13 -695.075124 12.714933 BFGS: 199 09:21:13 -696.048222 12.666595 BFGS: 200 09:21:13 -697.032150 12.602291 BFGS: 201 09:21:13 -697.943850 12.429385 BFGS: 202 09:21:14 -698.837746 12.279442 BFGS: 203 09:21:14 -699.729990 12.138508 BFGS: 204 09:21:14 -700.631785 12.012316 BFGS: 205 09:21:14 -701.538478 11.891068 BFGS: 206 09:21:14 -702.448319 11.772667 BFGS: 207 09:21:14 -703.361851 11.654991 BFGS: 208 09:21:15 -704.275920 11.536689 BFGS: 209 09:21:15 -705.191030 11.418868 BFGS: 210 09:21:15 -706.106737 11.301520 BFGS: 211 09:21:15 -707.022566 11.184616 BFGS: 212 09:21:15 -707.938104 11.068184 BFGS: 213 09:21:16 -708.852970 10.952272 BFGS: 214 09:21:16 -709.766833 10.963163 BFGS: 215 09:21:16 -710.682120 11.105544 BFGS: 216 09:21:16 -711.593677 11.251316 BFGS: 217 09:21:16 -712.506025 11.388223 BFGS: 218 09:21:16 -713.411105 11.539205 BFGS: 219 09:21:17 -714.313860 11.687085 BFGS: 220 09:21:17 -715.214276 11.833800 BFGS: 221 09:21:17 -716.111835 11.978502 BFGS: 222 09:21:17 -717.005677 12.126612 BFGS: 223 09:21:17 -717.896260 12.272995 BFGS: 224 09:21:17 -718.783042 12.419255 BFGS: 225 09:21:18 -719.665634 12.565498 BFGS: 226 09:21:18 -720.543765 12.711646 BFGS: 227 09:21:18 -721.417150 12.857714 BFGS: 228 09:21:18 -722.285595 13.005596 BFGS: 229 09:21:18 -723.149750 13.150214 BFGS: 230 09:21:19 -724.007956 13.295532 BFGS: 231 09:21:19 -724.860141 13.441184 BFGS: 232 09:21:19 -725.706180 13.587063 BFGS: 233 09:21:19 -726.545670 13.733156 BFGS: 234 09:21:19 -727.378422 13.879662 BFGS: 235 09:21:20 -728.203258 14.027115 BFGS: 236 09:21:20 -729.021047 14.178060 BFGS: 237 09:21:20 -729.830698 14.331537 BFGS: 238 09:21:20 -730.634027 14.479733 BFGS: 239 09:21:20 -731.429885 14.629646 BFGS: 240 09:21:21 -732.218345 14.778148 BFGS: 241 09:21:21 -732.997496 14.931190 BFGS: 242 09:21:21 -733.768559 15.084396 BFGS: 243 09:21:21 -734.531311 15.239412 BFGS: 244 09:21:22 -735.285700 15.396241 BFGS: 245 09:21:22 -736.031751 15.555143 BFGS: 246 09:21:22 -736.769547 15.716473 BFGS: 247 09:21:22 -737.499256 15.880674 BFGS: 248 09:21:22 -738.221229 16.048300 BFGS: 249 09:21:23 -738.936140 16.221361 BFGS: 250 09:21:23 -739.644253 16.395680 BFGS: 251 09:21:23 -740.346122 16.579197 BFGS: 252 09:21:23 -741.043369 16.769840 BFGS: 253 09:21:23 -741.738151 16.972821 BFGS: 254 09:21:24 -742.433979 17.193591 BFGS: 255 09:21:24 -743.137052 17.448214 BFGS: 256 09:21:24 -743.856837 17.787515 BFGS: 257 09:21:24 -744.529131 18.184779 BFGS: 258 09:21:24 -745.520806 18.383995 BFGS: 259 09:21:25 -746.493707 18.525923 BFGS: 260 09:21:25 -747.482910 18.753431 BFGS: 261 09:21:25 -748.473199 19.024221 BFGS: 262 09:21:25 -749.486441 19.305747 BFGS: 263 09:21:26 -750.506457 19.583084 BFGS: 264 09:21:26 -751.522192 19.853593 BFGS: 265 09:21:26 -752.533698 20.118139 BFGS: 266 09:21:26 -753.542495 20.379553 BFGS: 267 09:21:27 -754.548198 20.637708 BFGS: 268 09:21:27 -755.554490 20.895144 BFGS: 269 09:21:27 -756.560498 21.153184 BFGS: 270 09:21:27 -757.563918 21.406435 BFGS: 271 09:21:27 -758.566337 21.661084 BFGS: 272 09:21:28 -759.567412 21.912602 BFGS: 273 09:21:28 -760.566391 22.161686 BFGS: 274 09:21:28 -761.562653 22.408874 BFGS: 275 09:21:28 -762.556025 22.653996 BFGS: 276 09:21:28 -763.546654 22.896665 BFGS: 277 09:21:28 -764.535142 23.138457 BFGS: 278 09:21:29 -765.519766 23.377695 BFGS: 279 09:21:29 -766.500531 23.614689 BFGS: 280 09:21:29 -767.476781 23.866777 BFGS: 281 09:21:29 -768.447469 24.243572 BFGS: 282 09:21:29 -769.414674 24.615870 BFGS: 283 09:21:29 -770.376209 24.979962 BFGS: 284 09:21:29 -771.332960 25.340418 BFGS: 285 09:21:29 -772.283015 25.692617 BFGS: 286 09:21:30 -773.227375 26.033814 BFGS: 287 09:21:30 -774.166636 26.367621 BFGS: 288 09:21:30 -775.099121 26.694335 BFGS: 289 09:21:30 -776.027072 27.010362 BFGS: 290 09:21:30 -776.946643 27.309034 BFGS: 291 09:21:30 -777.858351 27.605896 BFGS: 292 09:21:31 -778.760709 27.884525 BFGS: 293 09:21:31 -779.654421 28.148185 BFGS: 294 09:21:31 -780.539494 28.397499 BFGS: 295 09:21:31 -781.416027 28.629134 BFGS: 296 09:21:31 -782.282258 28.843768 BFGS: 297 09:21:31 -783.138443 29.036445 BFGS: 298 09:21:31 -783.985667 29.211854 BFGS: 299 09:21:31 -784.821911 29.365189 BFGS: 300 09:21:32 -785.647893 29.495563 BFGS: 301 09:21:32 -786.464026 29.602113 BFGS: 302 09:21:32 -787.272382 29.682941 BFGS: 303 09:21:32 -788.064287 29.736771 BFGS: 304 09:21:32 -788.833574 29.761994 BFGS: 305 09:21:32 -789.585102 29.758252 BFGS: 306 09:21:32 -790.321356 29.725202 BFGS: 307 09:21:32 -791.040533 29.665538 BFGS: 308 09:21:32 -791.748003 29.576014 BFGS: 309 09:21:32 -792.447128 29.786704 BFGS: 310 09:21:32 -793.139137 30.019445 BFGS: 311 09:21:32 -793.832565 30.266847 BFGS: 312 09:21:32 -794.531725 30.523567 BFGS: 313 09:21:33 -795.239111 30.796618 BFGS: 314 09:21:33 -795.965645 31.081484 BFGS: 315 09:21:33 -796.717586 31.381775 BFGS: 316 09:21:33 -797.504990 31.695113 BFGS: 317 09:21:33 -798.335956 32.020912 BFGS: 318 09:21:33 -799.222022 32.363078 BFGS: 319 09:21:33 -800.174962 32.718798 BFGS: 320 09:21:33 -801.208215 33.083841 BFGS: 321 09:21:34 -802.334800 33.475629 BFGS: 322 09:21:34 -803.577439 33.871389 BFGS: 323 09:21:34 -804.953471 34.287996 BFGS: 324 09:21:34 -806.495430 34.723082 BFGS: 325 09:21:35 -808.244275 35.181626 BFGS: 326 09:21:35 -810.260801 35.669326 BFGS: 327 09:21:35 -812.639297 36.198843 BFGS: 328 09:21:36 -815.490122 36.768945 BFGS: 329 09:21:36 -818.268799 37.267377 BFGS: 330 09:21:36 -820.935007 37.678012 BFGS: 331 09:21:37 -823.420937 38.145640 BFGS: 332 09:21:37 -826.293307 38.547312 BFGS: 333 09:21:37 -829.595166 38.987288 BFGS: 334 09:21:37 -833.329984 39.372448 BFGS: 335 09:21:37 -837.493453 39.687138 BFGS: 336 09:21:38 -842.021255 39.905836 BFGS: 337 09:21:38 -846.819197 40.001077 BFGS: 338 09:21:38 -851.771331 39.985237 BFGS: 339 09:21:39 -856.733679 39.864066 BFGS: 340 09:21:39 -861.554918 39.675548 BFGS: 341 09:21:39 -865.759743 39.596857 BFGS: 342 09:21:39 -869.715553 39.316687 BFGS: 343 09:21:40 -873.225784 39.147148 BFGS: 344 09:21:40 -876.770475 38.773229 BFGS: 345 09:21:40 -879.715768 38.634729 BFGS: 346 09:21:40 -882.962749 38.197649 BFGS: 347 09:21:41 -885.518693 38.111781 BFGS: 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-927.109325 33.995880 BFGS: 373 09:21:46 -928.253902 33.889540 BFGS: 374 09:21:46 -929.379512 33.770732 BFGS: 375 09:21:47 -930.496784 33.665021 BFGS: 376 09:21:47 -931.598271 33.552201 BFGS: 377 09:21:47 -932.686280 33.449957 BFGS: 378 09:21:47 -933.764204 33.341647 BFGS: 379 09:21:48 -934.830116 33.242941 BFGS: 380 09:21:48 -935.895817 33.138126 BFGS: 381 09:21:48 -936.942524 33.045420 BFGS: 382 09:21:48 -937.983168 32.944941 BFGS: 383 09:21:49 -939.014298 32.855281 BFGS: 384 09:21:49 -940.033264 32.760251 BFGS: 385 09:21:49 -941.051748 32.671572 BFGS: 386 09:21:49 -942.067396 32.576268 BFGS: 387 09:21:50 -943.082417 32.491084 BFGS: 388 09:21:50 -944.107873 32.399159 BFGS: 389 09:21:50 -945.137488 32.324185 BFGS: 390 09:21:51 -946.192215 32.246827 BFGS: 391 09:21:51 -947.275372 32.180070 BFGS: 392 09:21:51 -948.395378 32.119074 BFGS: 393 09:21:51 -949.539677 32.073226 BFGS: 394 09:21:52 -950.728892 32.028670 BFGS: 395 09:21:52 -951.941399 32.007180 BFGS: 396 09:21:52 -953.204376 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09:24:11 -1408.371269 3.888549 BFGS: 1400 09:24:11 -1408.388566 3.874748 BFGS: 1401 09:24:11 -1408.405809 3.860937 BFGS: 1402 09:24:11 -1408.422999 3.847117 BFGS: 1403 09:24:11 -1408.440134 3.833288 BFGS: 1404 09:24:11 -1408.457215 3.819450 BFGS: 1405 09:24:11 -1408.474242 3.805603 BFGS: 1406 09:24:11 -1408.491215 3.791747 BFGS: 1407 09:24:11 -1408.508133 3.777883 BFGS: 1408 09:24:11 -1408.524996 3.764010 BFGS: 1409 09:24:12 -1408.541804 3.750128 BFGS: 1410 09:24:12 -1408.558558 3.736238 BFGS: 1411 09:24:12 -1408.575256 3.722339 BFGS: 1412 09:24:12 -1408.591899 3.708433 BFGS: 1413 09:24:12 -1408.608487 3.694517 BFGS: 1414 09:24:12 -1408.625020 3.680595 BFGS: 1415 09:24:12 -1408.641495 3.666662 BFGS: 1416 09:24:12 -1408.657918 3.652725 BFGS: 1417 09:24:12 -1408.674279 3.638774 BFGS: 1418 09:24:12 -1408.690594 3.624825 BFGS: 1419 09:24:12 -1408.706837 3.610852 BFGS: 1420 09:24:12 -1408.723048 3.596899 BFGS: 1421 09:24:13 -1408.739164 3.582893 BFGS: 1422 09:24:13 -1408.755287 3.568953 BFGS: 1423 09:24:13 -1408.771248 3.554884 BFGS: 1424 09:24:13 -1408.787324 3.541007 BFGS: 1425 09:24:13 -1408.803069 3.526807 BFGS: 1426 09:24:13 -1408.819146 3.513051 BFGS: 1427 09:24:13 -1408.834691 3.498739 BFGS: 1428 09:24:13 -1408.850623 3.484935 BFGS: 1429 09:24:13 -1408.866156 3.470728 BFGS: 1430 09:24:13 -1408.881856 3.456776 BFGS: 1431 09:24:13 -1408.897359 3.442655 BFGS: 1432 09:24:14 -1408.912889 3.428627 BFGS: 1433 09:24:14 -1408.928310 3.414531 BFGS: 1434 09:24:14 -1408.943705 3.400468 BFGS: 1435 09:24:14 -1408.959022 3.386374 BFGS: 1436 09:24:14 -1408.974294 3.372289 BFGS: 1437 09:24:14 -1408.989500 3.358189 BFGS: 1438 09:24:14 -1409.004653 3.344089 BFGS: 1439 09:24:14 -1409.019744 3.329979 BFGS: 1440 09:24:14 -1409.034779 3.315865 BFGS: 1441 09:24:14 -1409.049754 3.301745 BFGS: 1442 09:24:14 -1409.064672 3.287619 BFGS: 1443 09:24:14 -1409.079530 3.273488 BFGS: 1444 09:24:15 -1409.094330 3.259351 BFGS: 1445 09:24:15 -1409.109070 3.245209 BFGS: 1446 09:24:15 -1409.123752 3.231061 BFGS: 1447 09:24:15 -1409.138375 3.216908 BFGS: 1448 09:24:15 -1409.152938 3.202749 BFGS: 1449 09:24:15 -1409.167442 3.188585 BFGS: 1450 09:24:15 -1409.181886 3.174417 BFGS: 1451 09:24:15 -1409.196271 3.160243 BFGS: 1452 09:24:15 -1409.210596 3.146064 BFGS: 1453 09:24:15 -1409.224861 3.131880 BFGS: 1454 09:24:15 -1409.239067 3.117691 BFGS: 1455 09:24:15 -1409.253212 3.103497 BFGS: 1456 09:24:16 -1409.267297 3.089299 BFGS: 1457 09:24:16 -1409.281323 3.075096 BFGS: 1458 09:24:16 -1409.295287 3.060888 BFGS: 1459 09:24:16 -1409.309192 3.046676 BFGS: 1460 09:24:16 -1409.323036 3.032459 BFGS: 1461 09:24:16 -1409.336819 3.018238 BFGS: 1462 09:24:16 -1409.350542 3.004013 BFGS: 1463 09:24:16 -1409.364204 2.989783 BFGS: 1464 09:24:16 -1409.377805 2.975550 BFGS: 1465 09:24:16 -1409.391345 2.961312 BFGS: 1466 09:24:16 -1409.404824 2.947070 BFGS: 1467 09:24:17 -1409.418242 2.932824 BFGS: 1468 09:24:17 -1409.431599 2.918574 BFGS: 1469 09:24:17 -1409.444894 2.904320 BFGS: 1470 09:24:17 -1409.458128 2.890063 BFGS: 1471 09:24:17 -1409.471300 2.875802 BFGS: 1472 09:24:17 -1409.484411 2.861537 BFGS: 1473 09:24:17 -1409.497460 2.847269 BFGS: 1474 09:24:17 -1409.510447 2.832998 BFGS: 1475 09:24:17 -1409.523373 2.818723 BFGS: 1476 09:24:17 -1409.536236 2.804444 BFGS: 1477 09:24:17 -1409.549037 2.790163 BFGS: 1478 09:24:17 -1409.561777 2.775878 BFGS: 1479 09:24:18 -1409.574454 2.761590 BFGS: 1480 09:24:18 -1409.587069 2.747299 BFGS: 1481 09:24:18 -1409.599621 2.733006 BFGS: 1482 09:24:18 -1409.612111 2.718709 BFGS: 1483 09:24:18 -1409.624539 2.704410 BFGS: 1484 09:24:18 -1409.636904 2.690107 BFGS: 1485 09:24:18 -1409.649206 2.675802 BFGS: 1486 09:24:18 -1409.661445 2.661495 BFGS: 1487 09:24:18 -1409.673622 2.647185 BFGS: 1488 09:24:18 -1409.685736 2.632873 BFGS: 1489 09:24:18 -1409.697786 2.618558 BFGS: 1490 09:24:19 -1409.709774 2.604241 BFGS: 1491 09:24:19 -1409.721699 2.589922 BFGS: 1492 09:24:19 -1409.733560 2.575600 BFGS: 1493 09:24:19 -1409.745358 2.561277 BFGS: 1494 09:24:19 -1409.757093 2.546952 BFGS: 1495 09:24:19 -1409.768764 2.532624 BFGS: 1496 09:24:19 -1409.780372 2.518295 BFGS: 1497 09:24:19 -1409.791916 2.503964 BFGS: 1498 09:24:19 -1409.803397 2.489631 BFGS: 1499 09:24:19 -1409.814814 2.475297 BFGS: 1500 09:24:19 -1409.826168 2.460961 BFGS: 1501 09:24:19 -1409.837457 2.446624 BFGS: 1502 09:24:20 -1409.848683 2.432285 BFGS: 1503 09:24:20 -1409.859844 2.417945 BFGS: 1504 09:24:20 -1409.870942 2.403604 BFGS: 1505 09:24:20 -1409.881976 2.389261 BFGS: 1506 09:24:20 -1409.892946 2.374918 BFGS: 1507 09:24:20 -1409.903854 2.358509 BFGS: 1508 09:24:20 -1409.914775 2.347280 BFGS: 1509 09:24:20 -1409.925492 2.332817 BFGS: 1510 09:24:20 -1409.936303 2.319197 BFGS: 1511 09:24:20 -1409.946865 2.305119 BFGS: 1512 09:24:20 -1409.957558 2.290861 BFGS: 1513 09:24:21 -1409.967992 2.276789 BFGS: 1514 09:24:21 -1409.978534 2.262375 BFGS: 1515 09:24:21 -1409.988867 2.248217 BFGS: 1516 09:24:21 -1409.999249 2.233803 BFGS: 1517 09:24:21 -1410.009479 2.219564 BFGS: 1518 09:24:21 -1410.019711 2.205173 BFGS: 1519 09:24:21 -1410.029828 2.190884 BFGS: 1520 09:24:21 -1410.039918 2.176509 BFGS: 1521 09:24:21 -1410.049915 2.162193 BFGS: 1522 09:24:21 -1410.059869 2.147827 BFGS: 1523 09:24:21 -1410.069741 2.133495 BFGS: 1524 09:24:22 -1410.079562 2.119135 BFGS: 1525 09:24:22 -1410.089308 2.104794 BFGS: 1526 09:24:22 -1410.098997 2.090436 BFGS: 1527 09:24:22 -1410.108614 2.076090 BFGS: 1528 09:24:22 -1410.118172 2.061733 BFGS: 1529 09:24:22 -1410.127660 2.047385 BFGS: 1530 09:24:22 -1410.137087 2.033029 BFGS: 1531 09:24:22 -1410.146445 2.018678 BFGS: 1532 09:24:22 -1410.155742 2.004323 BFGS: 1533 09:24:22 -1410.164970 1.989972 BFGS: 1534 09:24:22 -1410.174136 1.975618 BFGS: 1535 09:24:22 -1410.183234 1.961267 BFGS: 1536 09:24:23 -1410.192269 1.946913 BFGS: 1537 09:24:23 -1410.201237 1.932563 BFGS: 1538 09:24:23 -1410.210140 1.918212 BFGS: 1539 09:24:23 -1410.218978 1.903863 BFGS: 1540 09:24:23 -1410.227750 1.889513 BFGS: 1541 09:24:23 -1410.236457 1.875166 BFGS: 1542 09:24:23 -1410.245099 1.860818 BFGS: 1543 09:24:23 -1410.253674 1.846473 BFGS: 1544 09:24:23 -1410.262184 1.832128 BFGS: 1545 09:24:23 -1410.270629 1.817785 BFGS: 1546 09:24:23 -1410.279008 1.803443 BFGS: 1547 09:24:24 -1410.287321 1.789104 BFGS: 1548 09:24:24 -1410.295569 1.774764 BFGS: 1549 09:24:24 -1410.303750 1.760428 BFGS: 1550 09:24:24 -1410.311867 1.746093 BFGS: 1551 09:24:24 -1410.319917 1.731761 BFGS: 1552 09:24:24 -1410.327902 1.717429 BFGS: 1553 09:24:24 -1410.335820 1.703101 BFGS: 1554 09:24:24 -1410.343674 1.688773 BFGS: 1555 09:24:24 -1410.351460 1.674450 BFGS: 1556 09:24:24 -1410.359182 1.660127 BFGS: 1557 09:24:24 -1410.366836 1.645809 BFGS: 1558 09:24:24 -1410.374427 1.631490 BFGS: 1559 09:24:25 -1410.381949 1.617177 BFGS: 1560 09:24:25 -1410.389408 1.602863 BFGS: 1561 09:24:25 -1410.396798 1.588557 BFGS: 1562 09:24:25 -1410.404126 1.574248 BFGS: 1563 09:24:25 -1410.411383 1.559948 BFGS: 1564 09:24:25 -1410.418580 1.545644 BFGS: 1565 09:24:25 -1410.425704 1.531352 BFGS: 1566 09:24:25 -1410.432770 1.517051 BFGS: 1567 09:24:25 -1410.439761 1.502768 BFGS: 1568 09:24:25 -1410.446696 1.488471 BFGS: 1569 09:24:25 -1410.453552 1.474200 BFGS: 1570 09:24:26 -1410.460360 1.459903 BFGS: 1571 09:24:26 -1410.467078 1.445647 BFGS: 1572 09:24:26 -1410.473760 1.431346 BFGS: 1573 09:24:26 -1410.480338 1.417113 BFGS: 1574 09:24:26 -1410.486899 1.402800 BFGS: 1575 09:24:26 -1410.493330 1.388600 BFGS: 1576 09:24:26 -1410.499776 1.374265 BFGS: 1577 09:24:26 -1410.506056 1.360107 BFGS: 1578 09:24:26 -1410.512384 1.345754 BFGS: 1579 09:24:26 -1410.518523 1.331622 BFGS: 1580 09:24:26 -1410.524715 1.317283 BFGS: 1581 09:24:26 -1410.530733 1.303141 BFGS: 1582 09:24:27 -1410.536775 1.288844 BFGS: 1583 09:24:27 -1410.542679 1.274680 BFGS: 1584 09:24:27 -1410.548573 1.260421 BFGS: 1585 09:24:27 -1410.554358 1.246242 BFGS: 1586 09:24:27 -1410.560109 1.232011 BFGS: 1587 09:24:27 -1410.565770 1.217828 BFGS: 1588 09:24:27 -1410.571385 1.203616 BFGS: 1589 09:24:27 -1410.576918 1.189435 BFGS: 1590 09:24:27 -1410.582397 1.175238 BFGS: 1591 09:24:27 -1410.587801 1.161062 BFGS: 1592 09:24:27 -1410.593147 1.146879 BFGS: 1593 09:24:28 -1410.598421 1.132710 BFGS: 1594 09:24:28 -1410.603634 1.118538 BFGS: 1595 09:24:28 -1410.608778 1.104378 BFGS: 1596 09:24:28 -1410.613859 1.090217 BFGS: 1597 09:24:28 -1410.618871 1.076067 BFGS: 1598 09:24:28 -1410.623820 1.061917 BFGS: 1599 09:24:28 -1410.628701 1.047776 BFGS: 1600 09:24:28 -1410.633518 1.033637 BFGS: 1601 09:24:28 -1410.638268 1.019507 BFGS: 1602 09:24:28 -1410.642954 1.005379 BFGS: 1603 09:24:28 -1410.647572 0.991259 BFGS: 1604 09:24:28 -1410.652127 0.977142 BFGS: 1605 09:24:29 -1410.656614 0.963033 BFGS: 1606 09:24:29 -1410.661048 0.950341 BFGS: 1607 09:24:29 -1410.665434 0.934954 BFGS: 1608 09:24:29 -1410.669741 0.922711 BFGS: 1609 09:24:29 -1410.673993 0.908762 BFGS: 1610 09:24:29 -1410.678168 0.895296 BFGS: 1611 09:24:29 -1410.682288 0.881446 BFGS: 1612 09:24:29 -1410.686332 0.867653 BFGS: 1613 09:24:29 -1410.690322 0.853758 BFGS: 1614 09:24:29 -1410.694234 0.839861 BFGS: 1615 09:24:29 -1410.698094 0.825933 BFGS: 1616 09:24:30 -1410.701874 0.812000 BFGS: 1617 09:24:30 -1410.705625 0.800723 BFGS: 1618 09:24:30 -1410.709304 0.785690 BFGS: 1619 09:24:30 -1410.712928 0.773276 BFGS: 1620 09:24:30 -1410.716474 0.759575 BFGS: 1621 09:24:30 -1410.719968 0.746120 BFGS: 1622 09:24:30 -1410.723381 0.732436 BFGS: 1623 09:24:30 -1410.726748 0.718706 BFGS: 1624 09:24:30 -1410.730027 0.704959 BFGS: 1625 09:24:30 -1410.733268 0.691126 BFGS: 1626 09:24:30 -1410.736412 0.677351 BFGS: 1627 09:24:30 -1410.739529 0.663465 BFGS: 1628 09:24:31 -1410.742537 0.649689 BFGS: 1629 09:24:31 -1410.745530 0.635772 BFGS: 1630 09:24:31 -1410.748404 0.622005 BFGS: 1631 09:24:31 -1410.751269 0.608077 BFGS: 1632 09:24:31 -1410.754014 0.594312 BFGS: 1633 09:24:31 -1410.756746 0.580394 BFGS: 1634 09:24:31 -1410.759368 0.566618 BFGS: 1635 09:24:31 -1410.761963 0.552722 BFGS: 1636 09:24:31 -1410.764463 0.538934 BFGS: 1637 09:24:31 -1410.766924 0.525059 BFGS: 1638 09:24:31 -1410.769299 0.511263 BFGS: 1639 09:24:32 -1410.771670 0.497405 BFGS: 1640 09:24:32 -1410.773981 0.485138 BFGS: 1641 09:24:32 -1410.776232 0.472863 BFGS: 1642 09:24:32 -1410.778410 0.460270 BFGS: 1643 09:24:32 -1410.780530 0.447489 BFGS: 1644 09:24:32 -1410.782578 0.434566 BFGS: 1645 09:24:32 -1410.784568 0.421501 BFGS: 1646 09:24:32 -1410.786488 0.408355 BFGS: 1647 09:24:32 -1410.788349 0.395110 BFGS: 1648 09:24:32 -1410.790141 0.381819 BFGS: 1649 09:24:32 -1410.791874 0.368455 BFGS: 1650 09:24:32 -1410.793539 0.355069 BFGS: 1651 09:24:33 -1410.795145 0.341626 BFGS: 1652 09:24:33 -1410.796682 0.328177 BFGS: 1653 09:24:33 -1410.798161 0.314679 BFGS: 1654 09:24:33 -1410.799571 0.301189 BFGS: 1655 09:24:33 -1410.800923 0.287648 BFGS: 1656 09:24:33 -1410.802206 0.274132 BFGS: 1657 09:24:33 -1410.803432 0.260556 BFGS: 1658 09:24:33 -1410.804588 0.247026 BFGS: 1659 09:24:33 -1410.805689 0.233415 BFGS: 1660 09:24:33 -1410.806716 0.219885 BFGS: 1661 09:24:33 -1410.807693 0.206230 BFGS: 1662 09:24:34 -1410.808591 0.192717 BFGS: 1663 09:24:34 -1410.809446 0.179003 BFGS: 1664 09:24:34 -1410.810215 0.165525 BFGS: 1665 09:24:34 -1410.810947 0.154132 BFGS: 1666 09:24:34 -1410.811582 0.139726 BFGS: 1667 09:24:34 -1410.812191 0.125688 BFGS: 1668 09:24:34 -1410.812722 0.112269 BFGS: 1669 09:24:34 -1410.813198 0.098281 BFGS: 1670 09:24:34 -1410.813609 0.084687 BFGS: 1671 09:24:34 -1410.813959 0.070848 BFGS: 1672 09:24:34 -1410.814245 0.057171 BFGS: 1673 09:24:34 -1410.814470 0.043383 BFGS: 1674 09:24:35 -1410.814633 0.029669 BFGS: 1675 09:24:35 -1410.814733 0.015887 BFGS: 1676 09:24:35 -1410.814769 0.003581 BFGS: 1677 09:24:35 -1410.814770 0.003415 BFGS: 1678 09:24:35 -1410.814770 0.003234 BFGS: 1679 09:24:35 -1410.814770 0.002262 BFGS: 1680 09:24:35 -1410.814770 0.000655 BFGS: 1681 09:24:35 -1410.814771 0.000198 BFGS: 1682 09:24:35 -1410.814771 0.000153 BFGS: 1683 09:24:35 -1410.814771 0.000100 BFGS: 1684 09:24:35 -1410.814771 0.000037 BFGS: 1685 09:24:36 -1410.814771 0.000009 BFGS: 1686 09:24:36 -1410.814771 0.000004 BFGS: 1687 09:24:36 -1410.814771 0.000001 BFGS: 1688 09:24:36 -1410.814771 0.000000 BFGS: 1689 09:24:36 -1410.814771 0.000000 Minimization converged after 1689 steps. Maximum force component: 1.3762310750572397e-08 eV/Angstrom Maximum stress component: 4.1386504389389656e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 1.00000000e+00 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [5.00000000e-01 1.00000000e+00 1.19681660e-31] [7.28212046e-17 5.00000000e-01 2.03902088e-31] [5.00000000e-01 5.00000000e-01 7.09224653e-32] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [7.58909408e-01 2.41090592e-01 5.61232525e-01] [7.58909408e-01 5.17818816e-01 5.61232525e-01] [4.82181184e-01 2.41090592e-01 5.61232525e-01] [4.25576075e-01 5.74423926e-01 8.94565858e-01] [4.25576074e-01 8.51152149e-01 8.94565858e-01] [1.48847851e-01 5.74423925e-01 8.94565858e-01] [9.22427412e-02 9.07757259e-01 2.27899191e-01] [9.22427412e-02 1.84485482e-01 2.27899191e-01] [8.15514518e-01 9.07757259e-01 2.27899191e-01] [2.41090592e-01 7.58909408e-01 4.38767475e-01] [2.41090592e-01 4.82181184e-01 4.38767475e-01] [5.17818816e-01 7.58909408e-01 4.38767475e-01] [9.07757259e-01 9.22427412e-02 7.72100809e-01] [9.07757259e-01 8.15514518e-01 7.72100809e-01] [1.84485482e-01 9.22427412e-02 7.72100809e-01] [5.74423925e-01 4.25576074e-01 1.05434142e-01] [5.74423926e-01 1.48847851e-01 1.05434142e-01] [8.51152149e-01 4.25576075e-01 1.05434142e-01] [8.28927043e-01 1.71072957e-01 4.13889555e-01] [8.28927043e-01 6.57854087e-01 4.13889555e-01] [3.42145913e-01 1.71072957e-01 4.13889555e-01] [4.95593710e-01 5.04406290e-01 7.47222889e-01] [4.95593710e-01 9.91187420e-01 7.47222889e-01] [8.81257993e-03 5.04406290e-01 7.47222889e-01] [1.62260377e-01 8.37739623e-01 8.05562221e-02] [1.62260377e-01 3.24520753e-01 8.05562221e-02] [6.75479247e-01 8.37739623e-01 8.05562221e-02] [1.71072957e-01 8.28927043e-01 5.86110445e-01] [1.71072957e-01 3.42145913e-01 5.86110445e-01] [6.57854087e-01 8.28927043e-01 5.86110445e-01] [8.37739623e-01 1.62260377e-01 9.19443778e-01] [8.37739623e-01 6.75479247e-01 9.19443778e-01] [3.24520753e-01 1.62260377e-01 9.19443778e-01] [5.04406290e-01 4.95593710e-01 2.52777111e-01] [5.04406290e-01 8.81257993e-03 2.52777111e-01] [9.91187420e-01 4.95593710e-01 2.52777111e-01]] cellpar = Cell([[1.0746442992319574, 4.573762673634719, -1.3613723526400912e-16], [-4.498316815864723, -1.3562120736502947, 1.575125494222655e-15], [-3.323575643219873e-16, 2.8278253329800247e-15, 11.122863566947872]]) forces = [[-2.79662815e-45 2.37947824e-44 9.35935170e-29] [ 1.25050059e-28 1.33060985e-28 -6.23956780e-29] [ 2.55142256e-29 -1.61474433e-29 -4.67967585e-29] [ 9.26670697e-29 1.94817161e-28 -1.24791356e-28] [-6.25250297e-29 -6.65304924e-29 1.24791356e-28] [-1.57433049e-28 -7.13048083e-29 1.24791356e-28] [-3.72883753e-45 3.17263766e-44 1.24791356e-28] [ 1.25050059e-28 1.33060985e-28 -3.83985285e-44] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.49080194e-29 4.77431590e-30 1.87187034e-28] [-3.81873027e-28 1.70945582e-28 -4.44569206e-28] [-9.86954777e-29 -2.20474495e-28 5.30363263e-28] [ 3.51596784e-28 2.49042908e-28 1.87187034e-28] [-1.27291009e-28 5.69818606e-29 4.99609328e-44] [ 2.64397884e-28 1.27393792e-28 -1.24791356e-28] [ 8.88796114e-29 -2.08830179e-29 1.87187034e-28] [-3.81873027e-28 1.70945582e-28 -4.36769746e-28] [-9.86954777e-29 -2.20474495e-28 5.61561102e-28] [ 3.17644374e-10 -1.37623108e-08 5.44945043e-09] [ 1.17596885e-08 7.15624347e-09 5.44945043e-09] [-1.20773329e-08 6.60606728e-09 5.44945043e-09] [ 3.17644374e-10 -1.37623108e-08 5.44945043e-09] [ 1.17596885e-08 7.15624347e-09 5.44945043e-09] [-1.20773329e-08 6.60606728e-09 5.44945043e-09] [ 3.17644374e-10 -1.37623108e-08 5.44945043e-09] [ 1.17596885e-08 7.15624347e-09 5.44945043e-09] [-1.20773329e-08 6.60606728e-09 5.44945043e-09] [-3.17644374e-10 1.37623108e-08 -5.44945043e-09] [-1.17596885e-08 -7.15624347e-09 -5.44945043e-09] [ 1.20773329e-08 -6.60606728e-09 -5.44945043e-09] [-3.17644374e-10 1.37623108e-08 -5.44945043e-09] [-1.17596885e-08 -7.15624347e-09 -5.44945043e-09] [ 1.20773329e-08 -6.60606728e-09 -5.44945043e-09] [-3.17644374e-10 1.37623108e-08 -5.44945043e-09] [-1.17596885e-08 -7.15624347e-09 -5.44945043e-09] [ 1.20773329e-08 -6.60606728e-09 -5.44945043e-09] [-7.90599780e-09 -3.11440941e-09 4.42630888e-09] [ 6.65015656e-09 -5.28959023e-09 4.42630888e-09] [ 1.25584124e-09 8.40399964e-09 4.42630888e-09] [-7.90599780e-09 -3.11440941e-09 4.42630888e-09] [ 6.65015656e-09 -5.28959023e-09 4.42630888e-09] [ 1.25584124e-09 8.40399964e-09 4.42630888e-09] [-7.90599780e-09 -3.11440941e-09 4.42630888e-09] [ 6.65015656e-09 -5.28959023e-09 4.42630888e-09] [ 1.25584124e-09 8.40399964e-09 4.42630888e-09] [ 7.90599780e-09 3.11440941e-09 -4.42630888e-09] [-6.65015656e-09 5.28959023e-09 -4.42630888e-09] [-1.25584124e-09 -8.40399964e-09 -4.42630888e-09] [ 7.90599780e-09 3.11440941e-09 -4.42630888e-09] [-6.65015656e-09 5.28959023e-09 -4.42630888e-09] [-1.25584124e-09 -8.40399964e-09 -4.42630888e-09] [ 7.90599780e-09 3.11440941e-09 -4.42630888e-09] [-6.65015656e-09 5.28959023e-09 -4.42630888e-09] [-1.25584124e-09 -8.40399964e-09 -4.42630888e-09]] stress = [ 4.64919355e-11 4.64919355e-11 -4.13865044e-10 1.74266880e-24 -1.04210854e-24 8.14135900e-25] energy per atom = -26.126199454985745 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_hR18_148_def_f, while relaxed is A2B_hR18_166_deh_h. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.