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 16:01:02 -313.083882 26.686375 BFGS: 1 16:01:03 -333.959657 16.712954 BFGS: 2 16:01:05 -348.712394 14.498604 BFGS: 3 16:01:06 -364.560295 11.909330 BFGS: 4 16:01:06 -378.203201 10.162544 BFGS: 5 16:01:07 -389.909945 7.901926 BFGS: 6 16:01:08 -400.133015 6.087747 BFGS: 7 16:01:09 -408.613279 5.474118 BFGS: 8 16:01:10 -415.103112 4.821960 BFGS: 9 16:01:11 -419.052957 4.558859 BFGS: 10 16:01:12 -421.910713 5.217288 BFGS: 11 16:01:13 -424.217941 5.727719 BFGS: 12 16:01:14 -426.218761 6.142426 BFGS: 13 16:01:15 -428.032503 6.495500 BFGS: 14 16:01:16 -429.726869 6.812039 BFGS: 15 16:01:17 -431.342180 7.092854 BFGS: 16 16:01:18 -432.905925 7.351835 BFGS: 17 16:01:18 -434.433289 7.595155 BFGS: 18 16:01:19 -435.942544 7.826369 BFGS: 19 16:01:20 -437.433951 8.048568 BFGS: 20 16:01:20 -438.913577 8.264018 BFGS: 21 16:01:20 -440.386170 8.479579 BFGS: 22 16:01:20 -441.857252 8.691014 BFGS: 23 16:01:20 -443.331722 8.898647 BFGS: 24 16:01:20 -444.812059 9.091054 BFGS: 25 16:01:20 -446.311370 9.263973 BFGS: 26 16:01:20 -447.844940 9.416480 BFGS: 27 16:01:20 -449.419384 9.552954 BFGS: 28 16:01:20 -451.039422 9.679812 BFGS: 29 16:01:20 -452.708028 9.796444 BFGS: 30 16:01:21 -454.428211 9.907628 BFGS: 31 16:01:21 -456.202349 10.015683 BFGS: 32 16:01:21 -458.033082 10.122302 BFGS: 33 16:01:21 -459.923560 10.228685 BFGS: 34 16:01:21 -461.878702 10.330011 BFGS: 35 16:01:21 -463.906807 10.438043 BFGS: 36 16:01:21 -466.008055 10.547899 BFGS: 37 16:01:21 -468.189728 10.659808 BFGS: 38 16:01:21 -470.462237 10.773222 BFGS: 39 16:01:21 -472.831194 10.893652 BFGS: 40 16:01:21 -475.309678 11.011654 BFGS: 41 16:01:21 -477.905654 11.132756 BFGS: 42 16:01:22 -480.632976 11.256966 BFGS: 43 16:01:22 -483.507854 11.382943 BFGS: 44 16:01:22 -486.553495 11.512441 BFGS: 45 16:01:22 -489.788576 11.646626 BFGS: 46 16:01:22 -493.237973 11.784395 BFGS: 47 16:01:22 -496.932705 11.927205 BFGS: 48 16:01:22 -500.908228 12.072410 BFGS: 49 16:01:22 -505.205907 12.220996 BFGS: 50 16:01:22 -509.868384 12.371591 BFGS: 51 16:01:22 -514.922072 12.524818 BFGS: 52 16:01:22 -520.371550 12.680869 BFGS: 53 16:01:22 -526.225522 12.829343 BFGS: 54 16:01:22 -532.426106 12.968492 BFGS: 55 16:01:23 -538.817674 13.090480 BFGS: 56 16:01:23 -545.003562 13.185389 BFGS: 57 16:01:23 -550.246310 13.243832 BFGS: 58 16:01:23 -554.262983 13.272522 BFGS: 59 16:01:23 -557.275570 13.283344 BFGS: 60 16:01:23 -559.642545 13.290277 BFGS: 61 16:01:23 -561.628321 13.296108 BFGS: 62 16:01:23 -563.385788 13.302287 BFGS: 63 16:01:23 -564.999459 13.310642 BFGS: 64 16:01:23 -566.517499 13.321329 BFGS: 65 16:01:23 -567.968447 13.334255 BFGS: 66 16:01:24 -569.370024 13.349217 BFGS: 67 16:01:24 -570.733718 13.365958 BFGS: 68 16:01:24 -572.067370 13.386799 BFGS: 69 16:01:25 -573.377144 13.406254 BFGS: 70 16:01:25 -574.665923 13.426534 BFGS: 71 16:01:26 -575.936508 13.454614 BFGS: 72 16:01:27 -577.189296 13.476362 BFGS: 73 16:01:28 -578.427560 13.497748 BFGS: 74 16:01:29 -579.652116 13.518576 BFGS: 75 16:01:29 -580.863612 13.543483 BFGS: 76 16:01:30 -582.062091 13.563951 BFGS: 77 16:01:31 -583.248352 13.582301 BFGS: 78 16:01:32 -584.422538 13.599094 BFGS: 79 16:01:33 -585.584796 13.617281 BFGS: 80 16:01:34 -586.735253 13.630640 BFGS: 81 16:01:36 -587.873995 13.642110 BFGS: 82 16:01:37 -589.001116 13.651650 BFGS: 83 16:01:39 -590.116758 13.659235 BFGS: 84 16:01:41 -591.221108 13.664857 BFGS: 85 16:01:42 -592.314396 13.668530 BFGS: 86 16:01:44 -593.397012 13.670628 BFGS: 87 16:01:45 -594.470307 13.670368 BFGS: 88 16:01:46 -595.533302 13.671424 BFGS: 89 16:01:47 -596.585946 13.668008 BFGS: 90 16:01:48 -597.629440 13.664040 BFGS: 91 16:01:49 -598.664589 13.657570 BFGS: 92 16:01:50 -599.692892 13.649745 BFGS: 93 16:01:51 -600.712703 13.640397 BFGS: 94 16:01:51 -601.724352 13.629705 BFGS: 95 16:01:52 -602.728184 13.617809 BFGS: 96 16:01:52 -603.725069 13.617867 BFGS: 97 16:01:53 -604.713540 13.605700 BFGS: 98 16:01:55 -605.695772 13.597879 BFGS: 99 16:01:56 -606.671002 13.583614 BFGS: 100 16:01:56 -607.640263 13.568227 BFGS: 101 16:01:57 -608.603745 13.552038 BFGS: 102 16:01:58 -609.561725 13.539946 BFGS: 103 16:01:58 -610.514121 13.522654 BFGS: 104 16:02:00 -611.461556 13.504906 BFGS: 105 16:02:01 -612.404474 13.498455 BFGS: 106 16:02:02 -613.341842 13.481522 BFGS: 107 16:02:03 -614.275141 13.463831 BFGS: 108 16:02:03 -615.204448 13.445805 BFGS: 109 16:02:04 -616.130119 13.432608 BFGS: 110 16:02:05 -617.051803 13.414692 BFGS: 111 16:02:06 -617.970017 13.398895 BFGS: 112 16:02:07 -618.885870 13.388450 BFGS: 113 16:02:08 -619.798027 13.369790 BFGS: 114 16:02:09 -620.707401 13.357807 BFGS: 115 16:02:11 -621.613372 13.340620 BFGS: 116 16:02:12 -622.516819 13.323472 BFGS: 117 16:02:14 -623.417778 13.306669 BFGS: 118 16:02:15 -624.316841 13.310198 BFGS: 119 16:02:17 -625.212733 13.297143 BFGS: 120 16:02:18 -626.106758 13.282826 BFGS: 121 16:02:20 -626.998932 13.268375 BFGS: 122 16:02:21 -627.889220 13.260760 BFGS: 123 16:02:22 -628.777059 13.248881 BFGS: 124 16:02:24 -629.663256 13.236793 BFGS: 125 16:02:26 -630.547745 13.225034 BFGS: 126 16:02:28 -631.430558 13.213766 BFGS: 127 16:02:28 -632.311739 13.203079 BFGS: 128 16:02:29 -633.191334 13.193033 BFGS: 129 16:02:29 -634.069386 13.183676 BFGS: 130 16:02:30 -634.945935 13.175044 BFGS: 131 16:02:30 -635.821018 13.167167 BFGS: 132 16:02:31 -636.694692 13.157913 BFGS: 133 16:02:32 -637.566417 13.152765 BFGS: 134 16:02:32 -638.436937 13.147639 BFGS: 135 16:02:33 -639.306117 13.143255 BFGS: 136 16:02:34 -640.174251 13.144419 BFGS: 137 16:02:34 -641.041201 13.141560 BFGS: 138 16:02:35 -641.907057 13.139269 BFGS: 139 16:02:36 -642.771890 13.137463 BFGS: 140 16:02:37 -643.635756 13.136150 BFGS: 141 16:02:38 -644.498738 13.135292 BFGS: 142 16:02:39 -645.360957 13.134805 BFGS: 143 16:02:40 -646.222616 13.134512 BFGS: 144 16:02:41 -647.084412 13.133664 BFGS: 145 16:02:42 -647.946432 13.132310 BFGS: 146 16:02:43 -648.808762 13.130474 BFGS: 147 16:02:44 -649.671603 13.132907 BFGS: 148 16:02:45 -650.535406 13.130599 BFGS: 149 16:02:46 -651.399752 13.127920 BFGS: 150 16:02:47 -652.264713 13.124752 BFGS: 151 16:02:48 -653.130557 13.132815 BFGS: 152 16:02:49 -653.997509 13.128285 BFGS: 153 16:02:50 -654.865053 13.124232 BFGS: 154 16:02:51 -655.733360 13.119899 BFGS: 155 16:02:52 -656.602424 13.115460 BFGS: 156 16:02:53 -657.472313 13.116290 BFGS: 157 16:02:54 -658.343383 13.111712 BFGS: 158 16:02:55 -659.215337 13.106570 BFGS: 159 16:02:55 -660.088176 13.106996 BFGS: 160 16:02:56 -660.962648 13.101985 BFGS: 161 16:02:56 -661.838659 13.098157 BFGS: 162 16:02:57 -662.715664 13.092678 BFGS: 163 16:02:57 -663.593293 13.087887 BFGS: 164 16:02:57 -664.471932 13.083619 BFGS: 165 16:02:58 -665.352186 13.080253 BFGS: 166 16:02:58 -666.233292 13.075280 BFGS: 167 16:02:59 -667.114899 13.070897 BFGS: 168 16:02:59 -667.997079 13.066206 BFGS: 169 16:03:00 -668.879964 13.066977 BFGS: 170 16:03:01 -669.767617 13.062211 BFGS: 171 16:03:01 -670.655389 13.058689 BFGS: 172 16:03:01 -671.543552 13.059949 BFGS: 173 16:03:02 -672.432951 13.058715 BFGS: 174 16:03:02 -673.323395 13.055936 BFGS: 175 16:03:03 -674.213765 13.053185 BFGS: 176 16:03:03 -675.103891 13.050936 BFGS: 177 16:03:03 -675.993671 13.048932 BFGS: 178 16:03:03 -676.882928 13.047459 BFGS: 179 16:03:03 -677.771512 13.046471 BFGS: 180 16:03:03 -678.659242 13.046173 BFGS: 181 16:03:03 -679.545975 13.046590 BFGS: 182 16:03:04 -680.431595 13.047840 BFGS: 183 16:03:04 -681.316108 13.049855 BFGS: 184 16:03:05 -682.200410 13.067017 BFGS: 185 16:03:06 -683.086798 13.077642 BFGS: 186 16:03:06 -683.975929 13.075631 BFGS: 187 16:03:07 -684.866615 13.075777 BFGS: 188 16:03:08 -685.761271 13.069471 BFGS: 189 16:03:09 -686.661391 13.058128 BFGS: 190 16:03:09 -687.567886 13.040675 BFGS: 191 16:03:10 -688.481176 13.018274 BFGS: 192 16:03:11 -689.401524 12.991706 BFGS: 193 16:03:12 -690.329759 12.965090 BFGS: 194 16:03:14 -691.265903 12.927281 BFGS: 195 16:03:15 -692.209795 12.887392 BFGS: 196 16:03:16 -693.161104 12.840596 BFGS: 197 16:03:17 -694.116530 12.781007 BFGS: 198 16:03:18 -695.075124 12.714933 BFGS: 199 16:03:19 -696.048222 12.666595 BFGS: 200 16:03:20 -697.032150 12.602291 BFGS: 201 16:03:21 -697.943850 12.429385 BFGS: 202 16:03:22 -698.837746 12.279442 BFGS: 203 16:03:23 -699.729990 12.138508 BFGS: 204 16:03:24 -700.631785 12.012316 BFGS: 205 16:03:25 -701.538478 11.891068 BFGS: 206 16:03:26 -702.448319 11.772667 BFGS: 207 16:03:26 -703.361851 11.654991 BFGS: 208 16:03:27 -704.275920 11.536689 BFGS: 209 16:03:28 -705.191030 11.418868 BFGS: 210 16:03:28 -706.106737 11.301520 BFGS: 211 16:03:29 -707.022566 11.184616 BFGS: 212 16:03:30 -707.938104 11.068184 BFGS: 213 16:03:30 -708.852970 10.952272 BFGS: 214 16:03:31 -709.766833 10.963163 BFGS: 215 16:03:31 -710.682120 11.105544 BFGS: 216 16:03:32 -711.593677 11.251316 BFGS: 217 16:03:32 -712.506025 11.388223 BFGS: 218 16:03:33 -713.411105 11.539205 BFGS: 219 16:03:33 -714.313860 11.687085 BFGS: 220 16:03:34 -715.214276 11.833800 BFGS: 221 16:03:35 -716.111835 11.978502 BFGS: 222 16:03:35 -717.005677 12.126612 BFGS: 223 16:03:36 -717.896260 12.272995 BFGS: 224 16:03:36 -718.783042 12.419255 BFGS: 225 16:03:37 -719.665634 12.565498 BFGS: 226 16:03:37 -720.543765 12.711646 BFGS: 227 16:03:38 -721.417150 12.857714 BFGS: 228 16:03:38 -722.285595 13.005596 BFGS: 229 16:03:39 -723.149750 13.150214 BFGS: 230 16:03:40 -724.007956 13.295532 BFGS: 231 16:03:41 -724.860141 13.441184 BFGS: 232 16:03:41 -725.706180 13.587063 BFGS: 233 16:03:42 -726.545670 13.733156 BFGS: 234 16:03:43 -727.378422 13.879662 BFGS: 235 16:03:44 -728.203258 14.027115 BFGS: 236 16:03:45 -729.021047 14.178060 BFGS: 237 16:03:46 -729.830698 14.331537 BFGS: 238 16:03:47 -730.634027 14.479733 BFGS: 239 16:03:48 -731.429885 14.629646 BFGS: 240 16:03:49 -732.218345 14.778148 BFGS: 241 16:03:50 -732.997496 14.931190 BFGS: 242 16:03:50 -733.768559 15.084396 BFGS: 243 16:03:51 -734.531311 15.239412 BFGS: 244 16:03:51 -735.285700 15.396241 BFGS: 245 16:03:52 -736.031751 15.555143 BFGS: 246 16:03:52 -736.769547 15.716473 BFGS: 247 16:03:53 -737.499256 15.880674 BFGS: 248 16:03:53 -738.221229 16.048300 BFGS: 249 16:03:54 -738.936140 16.221361 BFGS: 250 16:03:55 -739.644253 16.395680 BFGS: 251 16:03:55 -740.346122 16.579197 BFGS: 252 16:03:56 -741.043369 16.769840 BFGS: 253 16:03:56 -741.738151 16.972821 BFGS: 254 16:03:57 -742.433979 17.193591 BFGS: 255 16:03:57 -743.137052 17.448214 BFGS: 256 16:03:58 -743.856837 17.787515 BFGS: 257 16:03:58 -744.529131 18.184779 BFGS: 258 16:03:59 -745.520806 18.383995 BFGS: 259 16:03:59 -746.493707 18.525923 BFGS: 260 16:04:00 -747.482910 18.753431 BFGS: 261 16:04:00 -748.473199 19.024221 BFGS: 262 16:04:01 -749.486441 19.305747 BFGS: 263 16:04:01 -750.506457 19.583084 BFGS: 264 16:04:02 -751.522192 19.853593 BFGS: 265 16:04:03 -752.533698 20.118139 BFGS: 266 16:04:03 -753.542496 20.379553 BFGS: 267 16:04:04 -754.548199 20.637708 BFGS: 268 16:04:05 -755.554490 20.895144 BFGS: 269 16:04:06 -756.560499 21.153184 BFGS: 270 16:04:06 -757.563918 21.406435 BFGS: 271 16:04:07 -758.566337 21.661084 BFGS: 272 16:04:07 -759.567412 21.912602 BFGS: 273 16:04:08 -760.566391 22.161685 BFGS: 274 16:04:09 -761.562653 22.408873 BFGS: 275 16:04:10 -762.556024 22.653995 BFGS: 276 16:04:11 -763.546653 22.896665 BFGS: 277 16:04:11 -764.535141 23.138457 BFGS: 278 16:04:12 -765.519765 23.377695 BFGS: 279 16:04:12 -766.500530 23.614689 BFGS: 280 16:04:12 -767.476779 23.866776 BFGS: 281 16:04:13 -768.447467 24.243571 BFGS: 282 16:04:13 -769.414671 24.615869 BFGS: 283 16:04:14 -770.376205 24.979961 BFGS: 284 16:04:14 -771.332955 25.340417 BFGS: 285 16:04:15 -772.283010 25.692617 BFGS: 286 16:04:15 -773.227370 26.033813 BFGS: 287 16:04:15 -774.166629 26.367620 BFGS: 288 16:04:16 -775.099113 26.694335 BFGS: 289 16:04:17 -776.027062 27.010362 BFGS: 290 16:04:17 -776.946632 27.309035 BFGS: 291 16:04:18 -777.858339 27.605897 BFGS: 292 16:04:19 -778.760695 27.884526 BFGS: 293 16:04:20 -779.654404 28.148187 BFGS: 294 16:04:21 -780.539475 28.397502 BFGS: 295 16:04:21 -781.416005 28.629138 BFGS: 296 16:04:22 -782.282233 28.843773 BFGS: 297 16:04:23 -783.138414 29.036451 BFGS: 298 16:04:24 -783.985634 29.211861 BFGS: 299 16:04:25 -784.821874 29.365198 BFGS: 300 16:04:26 -785.647851 29.495574 BFGS: 301 16:04:26 -786.463978 29.602126 BFGS: 302 16:04:27 -787.272328 29.682956 BFGS: 303 16:04:28 -788.064226 29.736789 BFGS: 304 16:04:28 -788.833506 29.762014 BFGS: 305 16:04:29 -789.585027 29.758276 BFGS: 306 16:04:29 -790.321274 29.725230 BFGS: 307 16:04:30 -791.040442 29.665570 BFGS: 308 16:04:31 -791.747902 29.576051 BFGS: 309 16:04:32 -792.447018 29.786739 BFGS: 310 16:04:32 -793.139015 30.019484 BFGS: 311 16:04:33 -793.832432 30.266889 BFGS: 312 16:04:34 -794.531578 30.523614 BFGS: 313 16:04:34 -795.238950 30.796670 BFGS: 314 16:04:35 -795.965470 31.081540 BFGS: 315 16:04:35 -796.717394 31.381837 BFGS: 316 16:04:36 -797.504780 31.695182 BFGS: 317 16:04:36 -798.335726 32.020987 BFGS: 318 16:04:36 -799.221771 32.363161 BFGS: 319 16:04:37 -800.174687 32.718889 BFGS: 320 16:04:38 -801.207914 33.083941 BFGS: 321 16:04:38 -802.334471 33.475739 BFGS: 322 16:04:39 -803.577079 33.871509 BFGS: 323 16:04:40 -804.953077 34.288127 BFGS: 324 16:04:40 -806.494997 34.723225 BFGS: 325 16:04:41 -808.243797 35.181782 BFGS: 326 16:04:42 -810.260271 35.669496 BFGS: 327 16:04:43 -812.638700 36.199029 BFGS: 328 16:04:43 -815.489416 36.769143 BFGS: 329 16:04:44 -818.267992 37.267587 BFGS: 330 16:04:45 -820.934112 37.678238 BFGS: 331 16:04:45 -823.419976 38.145837 BFGS: 332 16:04:46 -826.292177 38.547546 BFGS: 333 16:04:47 -829.593844 38.987508 BFGS: 334 16:04:47 -833.328480 39.372682 BFGS: 335 16:04:48 -837.491776 39.687392 BFGS: 336 16:04:48 -842.019422 39.906119 BFGS: 337 16:04:49 -846.817236 40.001394 BFGS: 338 16:04:49 -851.769281 39.985591 BFGS: 339 16:04:50 -856.731589 39.864454 BFGS: 340 16:04:50 -861.552848 39.675960 BFGS: 341 16:04:51 -865.758407 39.596930 BFGS: 342 16:04:52 -869.714654 39.316826 BFGS: 343 16:04:52 -873.227725 39.146749 BFGS: 344 16:04:54 -876.772628 38.773263 BFGS: 345 16:04:55 -879.720688 38.634085 BFGS: 346 16:04:56 -882.967708 38.197601 BFGS: 347 16:04:57 -885.525425 38.111420 BFGS: 348 16:04:58 -888.447086 37.675686 BFGS: 349 16:04:59 -890.772318 37.594281 BFGS: 350 16:05:00 -893.272174 37.235168 BFGS: 351 16:05:01 -895.402564 37.134689 BFGS: 352 16:05:01 -897.597243 36.845050 BFGS: 353 16:05:02 -899.569982 36.722159 BFGS: 354 16:05:03 -901.528989 36.480538 BFGS: 355 16:05:03 -903.348092 36.352431 BFGS: 356 16:05:04 -905.130256 36.145750 BFGS: 357 16:05:04 -906.802488 36.015219 BFGS: 358 16:05:06 -908.445049 35.833687 BFGS: 359 16:05:07 -910.014831 35.704073 BFGS: 360 16:05:08 -911.544343 35.535554 BFGS: 361 16:05:08 -913.016772 35.409600 BFGS: 362 16:05:09 -914.456033 35.252374 BFGS: 363 16:05:09 -915.848365 35.129939 BFGS: 364 16:05:10 -917.212526 34.981576 BFGS: 365 16:05:10 -918.558100 34.859948 BFGS: 366 16:05:11 -919.858896 34.723121 BFGS: 367 16:05:12 -921.110632 34.608064 BFGS: 368 16:05:12 -922.361002 34.471831 BFGS: 369 16:05:13 -923.580579 34.359326 BFGS: 370 16:05:13 -924.777070 34.230179 BFGS: 371 16:05:14 -925.957558 34.119655 BFGS: 372 16:05:14 -927.125354 33.995269 BFGS: 373 16:05:15 -928.270212 33.888926 BFGS: 374 16:05:15 -929.396099 33.770152 BFGS: 375 16:05:16 -930.513653 33.664431 BFGS: 376 16:05:16 -931.615413 33.551654 BFGS: 377 16:05:16 -932.703709 33.449397 BFGS: 378 16:05:17 -933.781909 33.341133 BFGS: 379 16:05:17 -934.848118 33.242411 BFGS: 380 16:05:18 -935.914098 33.137644 BFGS: 381 16:05:18 -936.961105 33.044921 BFGS: 382 16:05:18 -938.002034 32.944490 BFGS: 383 16:05:18 -939.033465 32.854815 BFGS: 384 16:05:19 -940.052724 32.759826 BFGS: 385 16:05:20 -941.071511 32.671141 BFGS: 386 16:05:20 -942.087409 32.576004 BFGS: 387 16:05:21 -943.102657 32.490754 BFGS: 388 16:05:22 -944.128254 32.400596 BFGS: 389 16:05:22 -945.165503 32.320870 BFGS: 390 16:05:23 -946.213542 32.252536 BFGS: 391 16:05:23 -947.298810 32.176156 BFGS: 392 16:05:24 -948.417369 32.125217 BFGS: 393 16:05:25 -949.563871 32.069616 BFGS: 394 16:05:26 -950.751712 32.035323 BFGS: 395 16:05:27 -951.966529 32.003997 BFGS: 396 16:05:28 -953.228096 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1016 16:11:47 -1401.352960 5.339758 BFGS: 1017 16:11:47 -1401.535124 5.313231 BFGS: 1018 16:11:47 -1401.713166 5.290231 BFGS: 1019 16:11:48 -1401.887112 5.271258 BFGS: 1020 16:11:48 -1402.056685 5.246356 BFGS: 1021 16:11:48 -1402.222043 5.224183 BFGS: 1022 16:11:49 -1402.383150 5.202279 BFGS: 1023 16:11:49 -1402.540020 5.181470 BFGS: 1024 16:11:50 -1402.692652 5.161518 BFGS: 1025 16:11:50 -1402.841046 5.142512 BFGS: 1026 16:11:50 -1402.985205 5.124415 BFGS: 1027 16:11:51 -1403.125130 5.107230 BFGS: 1028 16:11:51 -1403.260825 5.090942 BFGS: 1029 16:11:51 -1403.392291 5.075537 BFGS: 1030 16:11:52 -1403.519535 5.061002 BFGS: 1031 16:11:52 -1403.642564 5.047323 BFGS: 1032 16:11:53 -1403.761454 5.034394 BFGS: 1033 16:11:54 -1403.876147 5.017433 BFGS: 1034 16:11:54 -1403.986852 5.008172 BFGS: 1035 16:11:55 -1404.093349 4.996735 BFGS: 1036 16:11:55 -1404.195731 4.987299 BFGS: 1037 16:11:56 -1404.293990 4.978447 BFGS: 1038 16:11:56 -1404.388167 4.970408 BFGS: 1039 16:11:57 -1404.478290 4.963101 BFGS: 1040 16:11:57 -1404.564404 4.956483 BFGS: 1041 16:11:58 -1404.646552 4.950553 BFGS: 1042 16:11:58 -1404.724788 4.945272 BFGS: 1043 16:11:59 -1404.799169 4.940628 BFGS: 1044 16:11:59 -1404.869761 4.936592 BFGS: 1045 16:12:00 -1404.936636 4.933143 BFGS: 1046 16:12:00 -1404.999872 4.930253 BFGS: 1047 16:12:01 -1405.059557 4.927897 BFGS: 1048 16:12:02 -1405.115783 4.926046 BFGS: 1049 16:12:02 -1405.168655 4.924669 BFGS: 1050 16:12:03 -1405.218282 4.923735 BFGS: 1051 16:12:03 -1405.264784 4.923207 BFGS: 1052 16:12:04 -1405.308289 4.923050 BFGS: 1053 16:12:05 -1405.348933 4.923224 BFGS: 1054 16:12:05 -1405.386862 4.923687 BFGS: 1055 16:12:05 -1405.422230 4.924395 BFGS: 1056 16:12:06 -1405.455202 4.925299 BFGS: 1057 16:12:06 -1405.485947 4.926351 BFGS: 1058 16:12:07 -1405.514647 4.927497 BFGS: 1059 16:12:07 -1405.541487 4.928683 BFGS: 1060 16:12:08 -1405.566659 4.929852 BFGS: 1061 16:12:08 -1405.590359 4.930947 BFGS: 1062 16:12:08 -1405.612784 4.931909 BFGS: 1063 16:12:09 -1405.634143 4.932749 BFGS: 1064 16:12:09 -1405.654606 4.934005 BFGS: 1065 16:12:10 -1405.674369 4.933352 BFGS: 1066 16:12:10 -1405.693612 4.933424 BFGS: 1067 16:12:11 -1405.712498 4.932828 BFGS: 1068 16:12:11 -1405.731176 4.932004 BFGS: 1069 16:12:12 -1405.749778 4.930671 BFGS: 1070 16:12:12 -1405.768418 4.928914 BFGS: 1071 16:12:13 -1405.787193 4.926662 BFGS: 1072 16:12:13 -1405.806182 4.923938 BFGS: 1073 16:12:14 -1405.825449 4.920727 BFGS: 1074 16:12:14 -1405.845043 4.917041 BFGS: 1075 16:12:14 -1405.865001 4.912884 BFGS: 1076 16:12:15 -1405.885348 4.908271 BFGS: 1077 16:12:16 -1405.906103 4.903213 BFGS: 1078 16:12:16 -1405.927274 4.897727 BFGS: 1079 16:12:16 -1405.948866 4.891828 BFGS: 1080 16:12:17 -1405.970879 4.885533 BFGS: 1081 16:12:17 -1405.993307 4.878858 BFGS: 1082 16:12:18 -1406.016143 4.871819 BFGS: 1083 16:12:18 -1406.039379 4.864433 BFGS: 1084 16:12:19 -1406.063003 4.856715 BFGS: 1085 16:12:19 -1406.087004 4.848680 BFGS: 1086 16:12:20 -1406.111369 4.840342 BFGS: 1087 16:12:20 -1406.136085 4.831717 BFGS: 1088 16:12:21 -1406.161139 4.822816 BFGS: 1089 16:12:21 -1406.186517 4.813652 BFGS: 1090 16:12:22 -1406.212208 4.804238 BFGS: 1091 16:12:22 -1406.238197 4.794585 BFGS: 1092 16:12:22 -1406.264472 4.784703 BFGS: 1093 16:12:22 -1406.291022 4.774604 BFGS: 1094 16:12:23 -1406.317834 4.764297 BFGS: 1095 16:12:23 -1406.344896 4.753792 BFGS: 1096 16:12:23 -1406.372199 4.743097 BFGS: 1097 16:12:23 -1406.399730 4.732221 BFGS: 1098 16:12:23 -1406.427480 4.721172 BFGS: 1099 16:12:23 -1406.455439 4.709958 BFGS: 1100 16:12:23 -1406.483598 4.698586 BFGS: 1101 16:12:23 -1406.511947 4.687064 BFGS: 1102 16:12:24 -1406.540478 4.675397 BFGS: 1103 16:12:24 -1406.569182 4.663593 BFGS: 1104 16:12:24 -1406.598052 4.651658 BFGS: 1105 16:12:24 -1406.627080 4.639596 BFGS: 1106 16:12:24 -1406.656259 4.627415 BFGS: 1107 16:12:24 -1406.685582 4.615118 BFGS: 1108 16:12:24 -1406.715042 4.602712 BFGS: 1109 16:12:24 -1406.744633 4.590201 BFGS: 1110 16:12:24 -1406.774348 4.577590 BFGS: 1111 16:12:24 -1406.804182 4.564882 BFGS: 1112 16:12:25 -1406.834130 4.552084 BFGS: 1113 16:12:25 -1406.864186 4.539197 BFGS: 1114 16:12:25 -1406.894345 4.526227 BFGS: 1115 16:12:25 -1406.924601 4.513176 BFGS: 1116 16:12:25 -1406.954951 4.500049 BFGS: 1117 16:12:25 -1406.985390 4.486848 BFGS: 1118 16:12:25 -1407.015913 4.473577 BFGS: 1119 16:12:25 -1407.046517 4.460239 BFGS: 1120 16:12:25 -1407.077197 4.446837 BFGS: 1121 16:12:26 -1407.107949 4.433372 BFGS: 1122 16:12:26 -1407.138771 4.419848 BFGS: 1123 16:12:26 -1407.169658 4.406268 BFGS: 1124 16:12:26 -1407.200606 4.392632 BFGS: 1125 16:12:26 -1407.231614 4.378945 BFGS: 1126 16:12:26 -1407.262676 4.365206 BFGS: 1127 16:12:26 -1407.293792 4.351418 BFGS: 1128 16:12:26 -1407.324957 4.337584 BFGS: 1129 16:12:26 -1407.356169 4.323703 BFGS: 1130 16:12:27 -1407.387424 4.309778 BFGS: 1131 16:12:27 -1407.418722 4.295811 BFGS: 1132 16:12:27 -1407.450058 4.281801 BFGS: 1133 16:12:27 -1407.481431 4.267750 BFGS: 1134 16:12:27 -1407.512839 4.253658 BFGS: 1135 16:12:27 -1407.544278 4.239528 BFGS: 1136 16:12:27 -1407.575747 4.225358 BFGS: 1137 16:12:27 -1407.607244 4.211149 BFGS: 1138 16:12:27 -1407.638767 4.196902 BFGS: 1139 16:12:27 -1407.670314 4.182616 BFGS: 1140 16:12:28 -1407.701883 4.168292 BFGS: 1141 16:12:28 -1407.733472 4.153928 BFGS: 1142 16:12:28 -1407.765080 4.139526 BFGS: 1143 16:12:28 -1407.796704 4.125083 BFGS: 1144 16:12:28 -1407.828345 4.110600 BFGS: 1145 16:12:28 -1407.859999 4.096076 BFGS: 1146 16:12:28 -1407.891666 4.081508 BFGS: 1147 16:12:28 -1407.923344 4.066897 BFGS: 1148 16:12:28 -1407.955031 4.052240 BFGS: 1149 16:12:28 -1407.986728 4.037535 BFGS: 1150 16:12:29 -1408.018431 4.022782 BFGS: 1151 16:12:29 -1408.050141 4.007977 BFGS: 1152 16:12:29 -1408.081856 3.993119 BFGS: 1153 16:12:29 -1408.113576 3.978204 BFGS: 1154 16:12:29 -1408.145298 3.963231 BFGS: 1155 16:12:29 -1408.177036 3.949362 BFGS: 1156 16:12:29 -1408.208841 3.932020 BFGS: 1157 16:12:30 -1408.240541 3.917242 BFGS: 1158 16:12:30 -1408.272200 3.902436 BFGS: 1159 16:12:30 -1408.303846 3.887334 BFGS: 1160 16:12:30 -1408.335486 3.872062 BFGS: 1161 16:12:30 -1408.367121 3.856702 BFGS: 1162 16:12:30 -1408.398756 3.841211 BFGS: 1163 16:12:30 -1408.430389 3.825635 BFGS: 1164 16:12:30 -1408.462021 3.809945 BFGS: 1165 16:12:30 -1408.493651 3.794156 BFGS: 1166 16:12:31 -1408.525278 3.778252 BFGS: 1167 16:12:31 -1408.556903 3.762233 BFGS: 1168 16:12:31 -1408.588525 3.746091 BFGS: 1169 16:12:31 -1408.620143 3.729819 BFGS: 1170 16:12:31 -1408.651758 3.713411 BFGS: 1171 16:12:31 -1408.683368 3.696859 BFGS: 1172 16:12:31 -1408.714973 3.680155 BFGS: 1173 16:12:31 -1408.746578 3.663344 BFGS: 1174 16:12:31 -1408.778199 3.645683 BFGS: 1175 16:12:31 -1408.809788 3.628759 BFGS: 1176 16:12:32 -1408.841380 3.611279 BFGS: 1177 16:12:32 -1408.872960 3.593780 BFGS: 1178 16:12:32 -1408.904578 3.575124 BFGS: 1179 16:12:32 -1408.936128 3.556196 BFGS: 1180 16:12:32 -1408.967632 3.538605 BFGS: 1181 16:12:32 -1408.999120 3.520237 BFGS: 1182 16:12:32 -1409.030595 3.501718 BFGS: 1183 16:12:32 -1409.062058 3.482892 BFGS: 1184 16:12:32 -1409.093512 3.463784 BFGS: 1185 16:12:32 -1409.124960 3.442083 BFGS: 1186 16:12:32 -1409.156400 3.423041 BFGS: 1187 16:12:33 -1409.187832 3.402813 BFGS: 1188 16:12:33 -1409.219253 3.382532 BFGS: 1189 16:12:33 -1409.250661 3.361847 BFGS: 1190 16:12:33 -1409.282057 3.340814 BFGS: 1191 16:12:33 -1409.313440 3.319404 BFGS: 1192 16:12:33 -1409.344809 3.297592 BFGS: 1193 16:12:33 -1409.376162 3.275364 BFGS: 1194 16:12:33 -1409.407499 3.252697 BFGS: 1195 16:12:33 -1409.438864 3.229574 BFGS: 1196 16:12:33 -1409.470165 3.200819 BFGS: 1197 16:12:33 -1409.501313 3.178010 BFGS: 1198 16:12:34 -1409.532406 3.153587 BFGS: 1199 16:12:34 -1409.563456 3.128803 BFGS: 1200 16:12:34 -1409.594470 3.103430 BFGS: 1201 16:12:34 -1409.625452 3.077463 BFGS: 1202 16:12:34 -1409.656400 3.050882 BFGS: 1203 16:12:34 -1409.687314 3.023655 BFGS: 1204 16:12:34 -1409.718189 2.995759 BFGS: 1205 16:12:34 -1409.749024 2.967164 BFGS: 1206 16:12:34 -1409.779814 2.937840 BFGS: 1207 16:12:34 -1409.810554 2.907755 BFGS: 1208 16:12:34 -1409.841239 2.876879 BFGS: 1209 16:12:34 -1409.871863 2.845175 BFGS: 1210 16:12:35 -1409.902421 2.812609 BFGS: 1211 16:12:35 -1409.932905 2.779144 BFGS: 1212 16:12:35 -1409.963308 2.744739 BFGS: 1213 16:12:35 -1409.993621 2.709356 BFGS: 1214 16:12:35 -1410.023837 2.672950 BFGS: 1215 16:12:35 -1410.053944 2.636097 BFGS: 1216 16:12:35 -1410.083933 2.618095 BFGS: 1217 16:12:35 -1410.113791 2.598427 BFGS: 1218 16:12:35 -1410.143506 2.577022 BFGS: 1219 16:12:35 -1410.173064 2.553805 BFGS: 1220 16:12:36 -1410.202450 2.528699 BFGS: 1221 16:12:36 -1410.231647 2.501617 BFGS: 1222 16:12:36 -1410.260638 2.472471 BFGS: 1223 16:12:36 -1410.289403 2.441164 BFGS: 1224 16:12:36 -1410.317922 2.407593 BFGS: 1225 16:12:37 -1410.346169 2.371647 BFGS: 1226 16:12:37 -1410.374122 2.333204 BFGS: 1227 16:12:37 -1410.401752 2.292134 BFGS: 1228 16:12:38 -1410.429029 2.248295 BFGS: 1229 16:12:38 -1410.455920 2.201531 BFGS: 1230 16:12:39 -1410.482389 2.151667 BFGS: 1231 16:12:39 -1410.508398 2.098514 BFGS: 1232 16:12:39 -1410.533904 2.041855 BFGS: 1233 16:12:40 -1410.558858 1.981449 BFGS: 1234 16:12:40 -1410.583208 1.917019 BFGS: 1235 16:12:41 -1410.606898 1.848247 BFGS: 1236 16:12:41 -1410.629862 1.774759 BFGS: 1237 16:12:41 -1410.652028 1.696114 BFGS: 1238 16:12:42 -1410.673315 1.611776 BFGS: 1239 16:12:42 -1410.693632 1.521082 BFGS: 1240 16:12:42 -1410.712898 1.424895 BFGS: 1241 16:12:43 -1410.730850 1.315094 BFGS: 1242 16:12:43 -1410.747506 1.199725 BFGS: 1243 16:12:44 -1410.762656 1.071995 BFGS: 1244 16:12:44 -1410.776068 0.929322 BFGS: 1245 16:12:45 -1410.787428 0.764804 BFGS: 1246 16:12:45 -1410.796244 0.563635 BFGS: 1247 16:12:45 -1410.801120 0.316793 BFGS: 1248 16:12:46 -1410.802804 0.246960 BFGS: 1249 16:12:46 -1410.807003 0.185411 BFGS: 1250 16:12:47 -1410.809712 0.144001 BFGS: 1251 16:12:47 -1410.811542 0.107120 BFGS: 1252 16:12:48 -1410.812615 0.091516 BFGS: 1253 16:12:48 -1410.813000 0.078812 BFGS: 1254 16:12:49 -1410.813078 0.075393 BFGS: 1255 16:12:50 -1410.813458 0.061505 BFGS: 1256 16:12:50 -1410.813907 0.060076 BFGS: 1257 16:12:50 -1410.814438 0.062120 BFGS: 1258 16:12:50 -1410.814717 0.032047 BFGS: 1259 16:12:50 -1410.814764 0.014001 BFGS: 1260 16:12:50 -1410.814770 0.001687 BFGS: 1261 16:12:51 -1410.814771 0.000507 BFGS: 1262 16:12:51 -1410.814771 0.000106 BFGS: 1263 16:12:51 -1410.814771 0.000032 BFGS: 1264 16:12:52 -1410.814771 0.000006 BFGS: 1265 16:12:52 -1410.814771 0.000002 BFGS: 1266 16:12:53 -1410.814771 0.000000 BFGS: 1267 16:12:53 -1410.814771 0.000000 BFGS: 1268 16:12:54 -1410.814771 0.000000 BFGS: 1269 16:12:55 -1410.814771 0.000000 Minimization converged after 1269 steps. Maximum force component: 9.163308093165024e-09 eV/Angstrom Maximum stress component: 1.0511113142556591e-09 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 1.33902419e-15 5.00000000e-01] [2.22671476e-15 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 9.68293946e-16 4.87591949e-32] [1.64073719e-15 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [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 5.74423925e-01 8.94565858e-01] [4.25576075e-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 4.25576075e-01 1.05434142e-01] [5.74423925e-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([[3.789302125004993, 2.777652744649918, -5.28641272852909e-16], [-4.300168902261026, 1.892805530543809, -7.680189849344185e-16], [-3.9463670270180037e-16, -3.1417210429080027e-15, 11.122863566916518]]) forces = [[ 6.03064024e-29 -2.65450717e-29 3.89972988e-29] [ 1.92980488e-28 -8.49442295e-29 6.23956780e-29] [-1.26593694e-29 -9.41810310e-29 -4.67967585e-29] [ 1.27540578e-28 9.34904174e-29 -4.99165424e-28] [-2.35494014e-28 5.37807570e-29 -7.48748136e-28] [ 2.41225609e-28 -1.06180287e-28 -4.99165424e-28] [ 6.03064024e-29 -2.65450717e-29 6.23956780e-29] [ 1.92980488e-28 -8.49442295e-29 6.23956780e-29] [ 1.14631916e-29 -1.04799060e-28 -6.23956780e-29] [ 4.82451219e-29 -2.12360574e-29 8.61667771e-45] [-8.50270522e-29 -6.23269450e-29 7.79945975e-29] [-2.41225609e-29 1.06180287e-29 -1.24791356e-28] [-6.03064024e-29 2.65450717e-29 -1.07708471e-44] [-5.73159578e-30 5.23995299e-29 6.23956780e-29] [-7.23676828e-29 3.18540861e-29 -1.24791356e-28] [ 4.82451219e-29 -2.12360574e-29 8.61667771e-45] [-8.50270522e-29 -6.23269450e-29 6.23956780e-29] [-4.82451219e-29 2.12360574e-29 -1.24791356e-28] [-3.94719047e-10 4.50026000e-09 1.16425059e-09] [-3.69997996e-09 -2.59196672e-09 1.16425059e-09] [ 4.09469901e-09 -1.90829328e-09 1.16425059e-09] [-3.94719047e-10 4.50026000e-09 1.16425059e-09] [-3.69997996e-09 -2.59196672e-09 1.16425059e-09] [ 4.09469901e-09 -1.90829328e-09 1.16425059e-09] [-3.94719047e-10 4.50026000e-09 1.16425059e-09] [-3.69997996e-09 -2.59196672e-09 1.16425059e-09] [ 4.09469901e-09 -1.90829328e-09 1.16425059e-09] [ 3.94719047e-10 -4.50026000e-09 -1.16425059e-09] [ 3.69997996e-09 2.59196672e-09 -1.16425059e-09] [-4.09469901e-09 1.90829328e-09 -1.16425059e-09] [ 3.94719047e-10 -4.50026000e-09 -1.16425059e-09] [ 3.69997996e-09 2.59196672e-09 -1.16425059e-09] [-4.09469901e-09 1.90829328e-09 -1.16425059e-09] [ 3.94719047e-10 -4.50026000e-09 -1.16425059e-09] [ 3.69997996e-09 2.59196672e-09 -1.16425059e-09] [-4.09469901e-09 1.90829328e-09 -1.16425059e-09] [ 2.65779546e-09 -2.38871289e-09 -9.16330809e-09] [ 7.39788313e-10 3.49607484e-09 -9.16330809e-09] [-3.39758378e-09 -1.10736194e-09 -9.16330809e-09] [ 2.65779546e-09 -2.38871289e-09 -9.16330809e-09] [ 7.39788313e-10 3.49607484e-09 -9.16330809e-09] [-3.39758378e-09 -1.10736194e-09 -9.16330809e-09] [ 2.65779546e-09 -2.38871289e-09 -9.16330809e-09] [ 7.39788313e-10 3.49607484e-09 -9.16330809e-09] [-3.39758378e-09 -1.10736194e-09 -9.16330809e-09] [-2.65779546e-09 2.38871289e-09 9.16330809e-09] [-7.39788313e-10 -3.49607484e-09 9.16330809e-09] [ 3.39758378e-09 1.10736194e-09 9.16330809e-09] [-2.65779546e-09 2.38871289e-09 9.16330809e-09] [-7.39788313e-10 -3.49607484e-09 9.16330809e-09] [ 3.39758378e-09 1.10736194e-09 9.16330809e-09] [-2.65779546e-09 2.38871289e-09 9.16330809e-09] [-7.39788313e-10 -3.49607484e-09 9.16330809e-09] [ 3.39758378e-09 1.10736194e-09 9.16330809e-09]] stress = [-6.50321258e-10 -6.50321258e-10 -1.05111131e-09 1.68654155e-23 -1.21979867e-24 -2.47914241e-23] energy per atom = -26.126199454985233 =============================================== 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.