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 21:06:07 -313.083882 26.6864 BFGS: 1 21:06:07 -333.959657 16.7130 BFGS: 2 21:06:07 -348.712394 14.4986 BFGS: 3 21:06:07 -364.560295 11.9093 BFGS: 4 21:06:07 -378.203201 10.1625 BFGS: 5 21:06:07 -389.909945 7.9019 BFGS: 6 21:06:07 -400.133015 6.0877 BFGS: 7 21:06:07 -408.613279 5.4741 BFGS: 8 21:06:07 -415.103112 4.8220 BFGS: 9 21:06:08 -419.052957 4.5589 BFGS: 10 21:06:08 -421.910713 5.2173 BFGS: 11 21:06:08 -424.217941 5.7277 BFGS: 12 21:06:08 -426.218761 6.1424 BFGS: 13 21:06:08 -428.032503 6.4955 BFGS: 14 21:06:08 -429.726869 6.8120 BFGS: 15 21:06:08 -431.342180 7.0929 BFGS: 16 21:06:08 -432.905925 7.3518 BFGS: 17 21:06:08 -434.433289 7.5952 BFGS: 18 21:06:08 -435.942544 7.8264 BFGS: 19 21:06:08 -437.433951 8.0486 BFGS: 20 21:06:08 -438.913577 8.2640 BFGS: 21 21:06:08 -440.386170 8.4796 BFGS: 22 21:06:08 -441.857252 8.6910 BFGS: 23 21:06:08 -443.331722 8.8986 BFGS: 24 21:06:08 -444.812059 9.0911 BFGS: 25 21:06:08 -446.311370 9.2640 BFGS: 26 21:06:08 -447.844940 9.4165 BFGS: 27 21:06:08 -449.419384 9.5530 BFGS: 28 21:06:08 -451.039422 9.6798 BFGS: 29 21:06:08 -452.708028 9.7964 BFGS: 30 21:06:08 -454.428211 9.9076 BFGS: 31 21:06:08 -456.202349 10.0157 BFGS: 32 21:06:08 -458.033082 10.1223 BFGS: 33 21:06:08 -459.923560 10.2287 BFGS: 34 21:06:08 -461.878702 10.3300 BFGS: 35 21:06:08 -463.906807 10.4380 BFGS: 36 21:06:08 -466.008055 10.5479 BFGS: 37 21:06:09 -468.189728 10.6598 BFGS: 38 21:06:09 -470.462237 10.7732 BFGS: 39 21:06:09 -472.831194 10.8937 BFGS: 40 21:06:09 -475.309678 11.0117 BFGS: 41 21:06:09 -477.905654 11.1328 BFGS: 42 21:06:09 -480.632976 11.2570 BFGS: 43 21:06:09 -483.507854 11.3829 BFGS: 44 21:06:09 -486.553495 11.5124 BFGS: 45 21:06:09 -489.788576 11.6466 BFGS: 46 21:06:09 -493.237973 11.7844 BFGS: 47 21:06:09 -496.932705 11.9272 BFGS: 48 21:06:09 -500.908228 12.0724 BFGS: 49 21:06:09 -505.205907 12.2210 BFGS: 50 21:06:09 -509.868384 12.3716 BFGS: 51 21:06:09 -514.922072 12.5248 BFGS: 52 21:06:09 -520.371550 12.6809 BFGS: 53 21:06:09 -526.225522 12.8293 BFGS: 54 21:06:09 -532.426106 12.9685 BFGS: 55 21:06:09 -538.817674 13.0905 BFGS: 56 21:06:09 -545.003562 13.1854 BFGS: 57 21:06:09 -550.246310 13.2438 BFGS: 58 21:06:09 -554.262983 13.2725 BFGS: 59 21:06:09 -557.275570 13.2833 BFGS: 60 21:06:09 -559.642545 13.2903 BFGS: 61 21:06:09 -561.628321 13.2961 BFGS: 62 21:06:09 -563.385788 13.3023 BFGS: 63 21:06:10 -564.999459 13.3106 BFGS: 64 21:06:10 -566.517499 13.3213 BFGS: 65 21:06:10 -567.968447 13.3343 BFGS: 66 21:06:10 -569.370024 13.3492 BFGS: 67 21:06:10 -570.733718 13.3660 BFGS: 68 21:06:10 -572.067370 13.3868 BFGS: 69 21:06:10 -573.377144 13.4063 BFGS: 70 21:06:10 -574.665923 13.4265 BFGS: 71 21:06:10 -575.936508 13.4546 BFGS: 72 21:06:10 -577.189296 13.4764 BFGS: 73 21:06:10 -578.427560 13.4977 BFGS: 74 21:06:10 -579.652116 13.5186 BFGS: 75 21:06:10 -580.863612 13.5435 BFGS: 76 21:06:10 -582.062091 13.5640 BFGS: 77 21:06:10 -583.248352 13.5823 BFGS: 78 21:06:10 -584.422538 13.5991 BFGS: 79 21:06:10 -585.584796 13.6173 BFGS: 80 21:06:10 -586.735253 13.6306 BFGS: 81 21:06:10 -587.873995 13.6421 BFGS: 82 21:06:10 -589.001116 13.6517 BFGS: 83 21:06:10 -590.116758 13.6592 BFGS: 84 21:06:10 -591.221108 13.6649 BFGS: 85 21:06:10 -592.314396 13.6685 BFGS: 86 21:06:10 -593.397012 13.6706 BFGS: 87 21:06:11 -594.470307 13.6704 BFGS: 88 21:06:11 -595.533302 13.6714 BFGS: 89 21:06:11 -596.585946 13.6680 BFGS: 90 21:06:11 -597.629440 13.6640 BFGS: 91 21:06:11 -598.664589 13.6576 BFGS: 92 21:06:11 -599.692892 13.6497 BFGS: 93 21:06:11 -600.712703 13.6404 BFGS: 94 21:06:11 -601.724352 13.6297 BFGS: 95 21:06:11 -602.728184 13.6178 BFGS: 96 21:06:11 -603.725069 13.6179 BFGS: 97 21:06:11 -604.713540 13.6057 BFGS: 98 21:06:11 -605.695772 13.5979 BFGS: 99 21:06:11 -606.671002 13.5836 BFGS: 100 21:06:11 -607.640263 13.5682 BFGS: 101 21:06:11 -608.603745 13.5520 BFGS: 102 21:06:11 -609.561725 13.5399 BFGS: 103 21:06:11 -610.514121 13.5227 BFGS: 104 21:06:11 -611.461556 13.5049 BFGS: 105 21:06:11 -612.404474 13.4985 BFGS: 106 21:06:11 -613.341842 13.4815 BFGS: 107 21:06:11 -614.275141 13.4638 BFGS: 108 21:06:11 -615.204448 13.4458 BFGS: 109 21:06:11 -616.130119 13.4326 BFGS: 110 21:06:11 -617.051803 13.4147 BFGS: 111 21:06:12 -617.970017 13.3989 BFGS: 112 21:06:12 -618.885870 13.3885 BFGS: 113 21:06:12 -619.798027 13.3698 BFGS: 114 21:06:12 -620.707401 13.3578 BFGS: 115 21:06:12 -621.613372 13.3406 BFGS: 116 21:06:12 -622.516819 13.3235 BFGS: 117 21:06:12 -623.417778 13.3067 BFGS: 118 21:06:12 -624.316841 13.3102 BFGS: 119 21:06:12 -625.212733 13.2971 BFGS: 120 21:06:12 -626.106758 13.2828 BFGS: 121 21:06:12 -626.998932 13.2684 BFGS: 122 21:06:12 -627.889220 13.2608 BFGS: 123 21:06:12 -628.777059 13.2489 BFGS: 124 21:06:12 -629.663256 13.2368 BFGS: 125 21:06:12 -630.547745 13.2250 BFGS: 126 21:06:12 -631.430558 13.2138 BFGS: 127 21:06:12 -632.311739 13.2031 BFGS: 128 21:06:12 -633.191334 13.1930 BFGS: 129 21:06:12 -634.069386 13.1837 BFGS: 130 21:06:12 -634.945935 13.1750 BFGS: 131 21:06:12 -635.821018 13.1672 BFGS: 132 21:06:12 -636.694692 13.1579 BFGS: 133 21:06:12 -637.566417 13.1528 BFGS: 134 21:06:13 -638.436937 13.1476 BFGS: 135 21:06:13 -639.306117 13.1433 BFGS: 136 21:06:13 -640.174251 13.1444 BFGS: 137 21:06:13 -641.041201 13.1416 BFGS: 138 21:06:13 -641.907057 13.1393 BFGS: 139 21:06:13 -642.771890 13.1375 BFGS: 140 21:06:13 -643.635756 13.1361 BFGS: 141 21:06:13 -644.498738 13.1353 BFGS: 142 21:06:13 -645.360957 13.1348 BFGS: 143 21:06:13 -646.222616 13.1345 BFGS: 144 21:06:13 -647.084412 13.1337 BFGS: 145 21:06:13 -647.946432 13.1323 BFGS: 146 21:06:13 -648.808762 13.1305 BFGS: 147 21:06:13 -649.671603 13.1329 BFGS: 148 21:06:13 -650.535406 13.1306 BFGS: 149 21:06:13 -651.399752 13.1279 BFGS: 150 21:06:13 -652.264713 13.1248 BFGS: 151 21:06:13 -653.130557 13.1328 BFGS: 152 21:06:13 -653.997509 13.1283 BFGS: 153 21:06:13 -654.865053 13.1242 BFGS: 154 21:06:13 -655.733360 13.1199 BFGS: 155 21:06:13 -656.602424 13.1155 BFGS: 156 21:06:13 -657.472313 13.1163 BFGS: 157 21:06:14 -658.343383 13.1117 BFGS: 158 21:06:14 -659.215337 13.1066 BFGS: 159 21:06:14 -660.088176 13.1070 BFGS: 160 21:06:14 -660.962648 13.1020 BFGS: 161 21:06:14 -661.838659 13.0982 BFGS: 162 21:06:14 -662.715664 13.0927 BFGS: 163 21:06:14 -663.593293 13.0879 BFGS: 164 21:06:14 -664.471932 13.0836 BFGS: 165 21:06:14 -665.352186 13.0803 BFGS: 166 21:06:14 -666.233292 13.0753 BFGS: 167 21:06:14 -667.114899 13.0709 BFGS: 168 21:06:14 -667.997079 13.0662 BFGS: 169 21:06:14 -668.879964 13.0670 BFGS: 170 21:06:14 -669.767617 13.0622 BFGS: 171 21:06:14 -670.655389 13.0587 BFGS: 172 21:06:14 -671.543552 13.0599 BFGS: 173 21:06:14 -672.432951 13.0587 BFGS: 174 21:06:14 -673.323395 13.0559 BFGS: 175 21:06:14 -674.213765 13.0532 BFGS: 176 21:06:14 -675.103891 13.0509 BFGS: 177 21:06:14 -675.993671 13.0489 BFGS: 178 21:06:14 -676.882928 13.0475 BFGS: 179 21:06:14 -677.771512 13.0465 BFGS: 180 21:06:15 -678.659242 13.0462 BFGS: 181 21:06:15 -679.545975 13.0466 BFGS: 182 21:06:15 -680.431595 13.0478 BFGS: 183 21:06:15 -681.316108 13.0499 BFGS: 184 21:06:15 -682.200410 13.0670 BFGS: 185 21:06:15 -683.086798 13.0776 BFGS: 186 21:06:15 -683.975929 13.0756 BFGS: 187 21:06:15 -684.866615 13.0758 BFGS: 188 21:06:15 -685.761271 13.0695 BFGS: 189 21:06:15 -686.661391 13.0581 BFGS: 190 21:06:15 -687.567886 13.0407 BFGS: 191 21:06:15 -688.481176 13.0183 BFGS: 192 21:06:15 -689.401524 12.9917 BFGS: 193 21:06:15 -690.329759 12.9651 BFGS: 194 21:06:15 -691.265903 12.9273 BFGS: 195 21:06:15 -692.209795 12.8874 BFGS: 196 21:06:15 -693.161104 12.8406 BFGS: 197 21:06:15 -694.116530 12.7810 BFGS: 198 21:06:15 -695.075124 12.7149 BFGS: 199 21:06:15 -696.048222 12.6666 BFGS: 200 21:06:15 -697.032150 12.6023 BFGS: 201 21:06:16 -697.943850 12.4294 BFGS: 202 21:06:16 -698.837746 12.2794 BFGS: 203 21:06:16 -699.729990 12.1385 BFGS: 204 21:06:16 -700.631785 12.0123 BFGS: 205 21:06:16 -701.538478 11.8911 BFGS: 206 21:06:16 -702.448319 11.7727 BFGS: 207 21:06:16 -703.361851 11.6550 BFGS: 208 21:06:16 -704.275920 11.5367 BFGS: 209 21:06:16 -705.191030 11.4189 BFGS: 210 21:06:16 -706.106737 11.3015 BFGS: 211 21:06:16 -707.022566 11.1846 BFGS: 212 21:06:16 -707.938104 11.0682 BFGS: 213 21:06:16 -708.852970 10.9523 BFGS: 214 21:06:16 -709.766833 10.9632 BFGS: 215 21:06:16 -710.682120 11.1055 BFGS: 216 21:06:16 -711.593677 11.2513 BFGS: 217 21:06:16 -712.506025 11.3882 BFGS: 218 21:06:16 -713.411105 11.5392 BFGS: 219 21:06:16 -714.313860 11.6871 BFGS: 220 21:06:16 -715.214276 11.8338 BFGS: 221 21:06:16 -716.111835 11.9785 BFGS: 222 21:06:17 -717.005677 12.1266 BFGS: 223 21:06:17 -717.896260 12.2730 BFGS: 224 21:06:17 -718.783042 12.4193 BFGS: 225 21:06:17 -719.665634 12.5655 BFGS: 226 21:06:17 -720.543765 12.7116 BFGS: 227 21:06:17 -721.417150 12.8577 BFGS: 228 21:06:17 -722.285595 13.0056 BFGS: 229 21:06:17 -723.149750 13.1502 BFGS: 230 21:06:17 -724.007956 13.2955 BFGS: 231 21:06:17 -724.860141 13.4412 BFGS: 232 21:06:17 -725.706180 13.5871 BFGS: 233 21:06:17 -726.545670 13.7332 BFGS: 234 21:06:17 -727.378422 13.8797 BFGS: 235 21:06:17 -728.203258 14.0271 BFGS: 236 21:06:17 -729.021047 14.1781 BFGS: 237 21:06:17 -729.830698 14.3315 BFGS: 238 21:06:17 -730.634027 14.4797 BFGS: 239 21:06:17 -731.429885 14.6296 BFGS: 240 21:06:17 -732.218345 14.7781 BFGS: 241 21:06:17 -732.997496 14.9312 BFGS: 242 21:06:18 -733.768559 15.0844 BFGS: 243 21:06:18 -734.531311 15.2394 BFGS: 244 21:06:18 -735.285700 15.3962 BFGS: 245 21:06:18 -736.031751 15.5551 BFGS: 246 21:06:18 -736.769547 15.7165 BFGS: 247 21:06:18 -737.499256 15.8807 BFGS: 248 21:06:18 -738.221229 16.0483 BFGS: 249 21:06:18 -738.936140 16.2214 BFGS: 250 21:06:18 -739.644253 16.3957 BFGS: 251 21:06:18 -740.346122 16.5792 BFGS: 252 21:06:18 -741.043369 16.7698 BFGS: 253 21:06:18 -741.738151 16.9728 BFGS: 254 21:06:18 -742.433979 17.1936 BFGS: 255 21:06:18 -743.137052 17.4482 BFGS: 256 21:06:18 -743.856837 17.7875 BFGS: 257 21:06:18 -744.529131 18.1848 BFGS: 258 21:06:18 -745.520806 18.3840 BFGS: 259 21:06:18 -746.493707 18.5259 BFGS: 260 21:06:18 -747.482910 18.7534 BFGS: 261 21:06:18 -748.473199 19.0242 BFGS: 262 21:06:19 -749.486441 19.3057 BFGS: 263 21:06:19 -750.506457 19.5831 BFGS: 264 21:06:19 -751.522192 19.8536 BFGS: 265 21:06:19 -752.533698 20.1181 BFGS: 266 21:06:19 -753.542495 20.3796 BFGS: 267 21:06:19 -754.548198 20.6377 BFGS: 268 21:06:19 -755.554490 20.8951 BFGS: 269 21:06:19 -756.560498 21.1532 BFGS: 270 21:06:19 -757.563918 21.4064 BFGS: 271 21:06:19 -758.566337 21.6611 BFGS: 272 21:06:19 -759.567412 21.9126 BFGS: 273 21:06:19 -760.566391 22.1617 BFGS: 274 21:06:19 -761.562653 22.4089 BFGS: 275 21:06:19 -762.556025 22.6540 BFGS: 276 21:06:19 -763.546654 22.8967 BFGS: 277 21:06:19 -764.535142 23.1385 BFGS: 278 21:06:19 -765.519766 23.3777 BFGS: 279 21:06:19 -766.500531 23.6147 BFGS: 280 21:06:19 -767.476781 23.8668 BFGS: 281 21:06:20 -768.447469 24.2436 BFGS: 282 21:06:20 -769.414674 24.6159 BFGS: 283 21:06:20 -770.376209 24.9800 BFGS: 284 21:06:20 -771.332960 25.3404 BFGS: 285 21:06:20 -772.283015 25.6926 BFGS: 286 21:06:20 -773.227375 26.0338 BFGS: 287 21:06:20 -774.166636 26.3676 BFGS: 288 21:06:20 -775.099121 26.6943 BFGS: 289 21:06:20 -776.027072 27.0104 BFGS: 290 21:06:20 -776.946643 27.3090 BFGS: 291 21:06:20 -777.858351 27.6059 BFGS: 292 21:06:20 -778.760709 27.8845 BFGS: 293 21:06:20 -779.654421 28.1482 BFGS: 294 21:06:20 -780.539494 28.3975 BFGS: 295 21:06:20 -781.416027 28.6291 BFGS: 296 21:06:20 -782.282258 28.8438 BFGS: 297 21:06:20 -783.138443 29.0364 BFGS: 298 21:06:20 -783.985667 29.2119 BFGS: 299 21:06:21 -784.821911 29.3652 BFGS: 300 21:06:21 -785.647893 29.4956 BFGS: 301 21:06:21 -786.464026 29.6021 BFGS: 302 21:06:21 -787.272382 29.6829 BFGS: 303 21:06:21 -788.064287 29.7368 BFGS: 304 21:06:21 -788.833574 29.7620 BFGS: 305 21:06:21 -789.585102 29.7583 BFGS: 306 21:06:21 -790.321356 29.7252 BFGS: 307 21:06:21 -791.040533 29.6655 BFGS: 308 21:06:21 -791.748003 29.5760 BFGS: 309 21:06:21 -792.447128 29.7867 BFGS: 310 21:06:21 -793.139137 30.0194 BFGS: 311 21:06:21 -793.832565 30.2668 BFGS: 312 21:06:21 -794.531725 30.5236 BFGS: 313 21:06:21 -795.239111 30.7966 BFGS: 314 21:06:21 -795.965645 31.0815 BFGS: 315 21:06:21 -796.717586 31.3818 BFGS: 316 21:06:22 -797.504990 31.6951 BFGS: 317 21:06:22 -798.335956 32.0209 BFGS: 318 21:06:22 -799.222022 32.3631 BFGS: 319 21:06:22 -800.174962 32.7188 BFGS: 320 21:06:22 -801.208215 33.0838 BFGS: 321 21:06:22 -802.334800 33.4756 BFGS: 322 21:06:22 -803.577439 33.8714 BFGS: 323 21:06:22 -804.953471 34.2880 BFGS: 324 21:06:22 -806.495430 34.7231 BFGS: 325 21:06:22 -808.244275 35.1816 BFGS: 326 21:06:22 -810.260801 35.6693 BFGS: 327 21:06:22 -812.639297 36.1988 BFGS: 328 21:06:22 -815.490122 36.7689 BFGS: 329 21:06:22 -818.268799 37.2674 BFGS: 330 21:06:22 -820.935007 37.6780 BFGS: 331 21:06:22 -823.420937 38.1456 BFGS: 332 21:06:22 -826.293307 38.5473 BFGS: 333 21:06:23 -829.595166 38.9873 BFGS: 334 21:06:23 -833.329984 39.3724 BFGS: 335 21:06:23 -837.493453 39.6871 BFGS: 336 21:06:23 -842.021255 39.9058 BFGS: 337 21:06:23 -846.819197 40.0011 BFGS: 338 21:06:23 -851.771331 39.9852 BFGS: 339 21:06:23 -856.733679 39.8641 BFGS: 340 21:06:23 -861.554918 39.6755 BFGS: 341 21:06:23 -865.759743 39.5969 BFGS: 342 21:06:23 -869.715553 39.3167 BFGS: 343 21:06:23 -873.225784 39.1471 BFGS: 344 21:06:23 -876.770475 38.7732 BFGS: 345 21:06:23 -879.715768 38.6347 BFGS: 346 21:06:23 -882.962749 38.1976 BFGS: 347 21:06:23 -885.518693 38.1118 BFGS: 348 21:06:23 -888.439990 37.6762 BFGS: 349 21:06:23 -890.764729 37.5944 BFGS: 350 21:06:24 -893.263349 37.2361 BFGS: 351 21:06:24 -895.393619 37.1350 BFGS: 352 21:06:24 -897.587274 36.8461 BFGS: 353 21:06:24 -899.559865 36.7226 BFGS: 354 21:06:24 -901.518167 36.4815 BFGS: 355 21:06:24 -903.337048 36.3530 BFGS: 356 21:06:24 -905.118709 36.1467 BFGS: 357 21:06:24 -906.790677 36.0159 BFGS: 358 21:06:24 -908.432849 35.8346 BFGS: 359 21:06:24 -910.002369 35.7048 BFGS: 360 21:06:24 -911.531552 35.5364 BFGS: 361 21:06:24 -913.003723 35.4103 BFGS: 362 21:06:24 -914.442688 35.2532 BFGS: 363 21:06:24 -915.834763 35.1307 BFGS: 364 21:06:24 -917.198642 34.9823 BFGS: 365 21:06:24 -918.543967 34.8606 BFGS: 366 21:06:25 -919.844486 34.7238 BFGS: 367 21:06:25 -921.095948 34.6087 BFGS: 368 21:06:25 -922.346059 34.4725 BFGS: 369 21:06:25 -923.565360 34.3600 BFGS: 370 21:06:25 -924.761583 34.2308 BFGS: 371 21:06:25 -925.941797 34.1203 BFGS: 372 21:06:25 -927.109325 33.9959 BFGS: 373 21:06:25 -928.253902 33.8895 BFGS: 374 21:06:25 -929.379512 33.7707 BFGS: 375 21:06:25 -930.496784 33.6650 BFGS: 376 21:06:25 -931.598271 33.5522 BFGS: 377 21:06:25 -932.686280 33.4500 BFGS: 378 21:06:25 -933.764204 33.3416 BFGS: 379 21:06:25 -934.830116 33.2429 BFGS: 380 21:06:25 -935.895817 33.1381 BFGS: 381 21:06:25 -936.942524 33.0454 BFGS: 382 21:06:26 -937.983168 32.9449 BFGS: 383 21:06:26 -939.014298 32.8553 BFGS: 384 21:06:26 -940.033264 32.7603 BFGS: 385 21:06:26 -941.051748 32.6716 BFGS: 386 21:06:26 -942.067396 32.5763 BFGS: 387 21:06:26 -943.082417 32.4911 BFGS: 388 21:06:26 -944.107873 32.3992 BFGS: 389 21:06:26 -945.137488 32.3242 BFGS: 390 21:06:26 -946.192215 32.2468 BFGS: 391 21:06:26 -947.275372 32.1801 BFGS: 392 21:06:26 -948.395378 32.1191 BFGS: 393 21:06:26 -949.539677 32.0732 BFGS: 394 21:06:26 -950.728892 32.0287 BFGS: 395 21:06:26 -951.941399 32.0072 BFGS: 396 21:06:26 -953.204376 31.9725 BFGS: 397 21:06:26 -954.487756 31.9791 BFGS: 398 21:06:26 -955.804287 31.9588 BFGS: 399 21:06:27 -957.137162 31.9781 BFGS: 400 21:06:27 -958.478455 31.9866 BFGS: 401 21:06:27 -959.830465 32.0155 BFGS: 402 21:06:27 -961.195916 32.0359 BFGS: 403 21:06:27 -962.574396 32.0780 BFGS: 404 21:06:27 -963.971669 32.1141 BFGS: 405 21:06:27 -965.385223 32.1724 BFGS: 406 21:06:27 -966.811639 32.2183 BFGS: 407 21:06:27 -968.251136 32.2821 BFGS: 408 21:06:27 -969.705767 32.3341 BFGS: 409 21:06:27 -971.174229 32.4059 BFGS: 410 21:06:27 -972.658221 32.4637 BFGS: 411 21:06:27 -974.155999 32.5432 BFGS: 412 21:06:27 -975.669256 32.6054 BFGS: 413 21:06:27 -977.195983 32.6918 BFGS: 414 21:06:28 -978.738436 32.7479 BFGS: 415 21:06:28 -980.297014 32.8376 BFGS: 416 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3.5969 BFGS: 1421 21:07:45 -1408.739164 3.5829 BFGS: 1422 21:07:45 -1408.755287 3.5690 BFGS: 1423 21:07:45 -1408.771248 3.5549 BFGS: 1424 21:07:45 -1408.787324 3.5410 BFGS: 1425 21:07:46 -1408.803069 3.5268 BFGS: 1426 21:07:46 -1408.819146 3.5131 BFGS: 1427 21:07:46 -1408.834691 3.4987 BFGS: 1428 21:07:46 -1408.850623 3.4849 BFGS: 1429 21:07:46 -1408.866156 3.4707 BFGS: 1430 21:07:46 -1408.881856 3.4568 BFGS: 1431 21:07:46 -1408.897359 3.4427 BFGS: 1432 21:07:46 -1408.912889 3.4286 BFGS: 1433 21:07:46 -1408.928310 3.4145 BFGS: 1434 21:07:46 -1408.943705 3.4005 BFGS: 1435 21:07:46 -1408.959022 3.3864 BFGS: 1436 21:07:46 -1408.974294 3.3723 BFGS: 1437 21:07:46 -1408.989500 3.3582 BFGS: 1438 21:07:47 -1409.004653 3.3441 BFGS: 1439 21:07:47 -1409.019744 3.3300 BFGS: 1440 21:07:47 -1409.034779 3.3159 BFGS: 1441 21:07:47 -1409.049754 3.3017 BFGS: 1442 21:07:47 -1409.064672 3.2876 BFGS: 1443 21:07:47 -1409.079530 3.2735 BFGS: 1444 21:07:47 -1409.094330 3.2594 BFGS: 1445 21:07:47 -1409.109070 3.2452 BFGS: 1446 21:07:47 -1409.123752 3.2311 BFGS: 1447 21:07:47 -1409.138375 3.2169 BFGS: 1448 21:07:47 -1409.152938 3.2027 BFGS: 1449 21:07:47 -1409.167442 3.1886 BFGS: 1450 21:07:48 -1409.181886 3.1744 BFGS: 1451 21:07:48 -1409.196271 3.1602 BFGS: 1452 21:07:48 -1409.210596 3.1461 BFGS: 1453 21:07:48 -1409.224861 3.1319 BFGS: 1454 21:07:48 -1409.239067 3.1177 BFGS: 1455 21:07:48 -1409.253212 3.1035 BFGS: 1456 21:07:48 -1409.267297 3.0893 BFGS: 1457 21:07:48 -1409.281323 3.0751 BFGS: 1458 21:07:48 -1409.295287 3.0609 BFGS: 1459 21:07:48 -1409.309192 3.0467 BFGS: 1460 21:07:48 -1409.323036 3.0325 BFGS: 1461 21:07:48 -1409.336819 3.0182 BFGS: 1462 21:07:48 -1409.350542 3.0040 BFGS: 1463 21:07:49 -1409.364204 2.9898 BFGS: 1464 21:07:49 -1409.377805 2.9755 BFGS: 1465 21:07:49 -1409.391345 2.9613 BFGS: 1466 21:07:49 -1409.404824 2.9471 BFGS: 1467 21:07:49 -1409.418242 2.9328 BFGS: 1468 21:07:49 -1409.431599 2.9186 BFGS: 1469 21:07:49 -1409.444894 2.9043 BFGS: 1470 21:07:49 -1409.458128 2.8901 BFGS: 1471 21:07:49 -1409.471300 2.8758 BFGS: 1472 21:07:49 -1409.484411 2.8615 BFGS: 1473 21:07:49 -1409.497460 2.8473 BFGS: 1474 21:07:49 -1409.510447 2.8330 BFGS: 1475 21:07:50 -1409.523373 2.8187 BFGS: 1476 21:07:50 -1409.536236 2.8044 BFGS: 1477 21:07:50 -1409.549037 2.7902 BFGS: 1478 21:07:50 -1409.561777 2.7759 BFGS: 1479 21:07:50 -1409.574454 2.7616 BFGS: 1480 21:07:50 -1409.587069 2.7473 BFGS: 1481 21:07:50 -1409.599621 2.7330 BFGS: 1482 21:07:50 -1409.612111 2.7187 BFGS: 1483 21:07:50 -1409.624539 2.7044 BFGS: 1484 21:07:50 -1409.636904 2.6901 BFGS: 1485 21:07:50 -1409.649206 2.6758 BFGS: 1486 21:07:50 -1409.661445 2.6615 BFGS: 1487 21:07:50 -1409.673622 2.6472 BFGS: 1488 21:07:51 -1409.685736 2.6329 BFGS: 1489 21:07:51 -1409.697786 2.6186 BFGS: 1490 21:07:51 -1409.709774 2.6042 BFGS: 1491 21:07:51 -1409.721699 2.5899 BFGS: 1492 21:07:51 -1409.733560 2.5756 BFGS: 1493 21:07:51 -1409.745358 2.5613 BFGS: 1494 21:07:51 -1409.757093 2.5470 BFGS: 1495 21:07:51 -1409.768764 2.5326 BFGS: 1496 21:07:51 -1409.780372 2.5183 BFGS: 1497 21:07:51 -1409.791916 2.5040 BFGS: 1498 21:07:51 -1409.803397 2.4896 BFGS: 1499 21:07:51 -1409.814814 2.4753 BFGS: 1500 21:07:52 -1409.826168 2.4610 BFGS: 1501 21:07:52 -1409.837457 2.4466 BFGS: 1502 21:07:52 -1409.848683 2.4323 BFGS: 1503 21:07:52 -1409.859844 2.4179 BFGS: 1504 21:07:52 -1409.870942 2.4036 BFGS: 1505 21:07:52 -1409.881976 2.3893 BFGS: 1506 21:07:52 -1409.892946 2.3749 BFGS: 1507 21:07:52 -1409.903854 2.3585 BFGS: 1508 21:07:52 -1409.914775 2.3473 BFGS: 1509 21:07:52 -1409.925492 2.3328 BFGS: 1510 21:07:52 -1409.936303 2.3192 BFGS: 1511 21:07:52 -1409.946865 2.3051 BFGS: 1512 21:07:53 -1409.957558 2.2909 BFGS: 1513 21:07:53 -1409.967992 2.2768 BFGS: 1514 21:07:53 -1409.978534 2.2624 BFGS: 1515 21:07:53 -1409.988867 2.2482 BFGS: 1516 21:07:53 -1409.999249 2.2338 BFGS: 1517 21:07:53 -1410.009479 2.2196 BFGS: 1518 21:07:53 -1410.019711 2.2052 BFGS: 1519 21:07:53 -1410.029828 2.1909 BFGS: 1520 21:07:53 -1410.039918 2.1765 BFGS: 1521 21:07:53 -1410.049915 2.1622 BFGS: 1522 21:07:53 -1410.059869 2.1478 BFGS: 1523 21:07:53 -1410.069741 2.1335 BFGS: 1524 21:07:54 -1410.079562 2.1191 BFGS: 1525 21:07:54 -1410.089308 2.1048 BFGS: 1526 21:07:54 -1410.098997 2.0904 BFGS: 1527 21:07:54 -1410.108614 2.0761 BFGS: 1528 21:07:54 -1410.118172 2.0617 BFGS: 1529 21:07:54 -1410.127660 2.0474 BFGS: 1530 21:07:54 -1410.137087 2.0330 BFGS: 1531 21:07:54 -1410.146445 2.0187 BFGS: 1532 21:07:54 -1410.155742 2.0043 BFGS: 1533 21:07:54 -1410.164970 1.9900 BFGS: 1534 21:07:54 -1410.174136 1.9756 BFGS: 1535 21:07:54 -1410.183234 1.9613 BFGS: 1536 21:07:54 -1410.192269 1.9469 BFGS: 1537 21:07:55 -1410.201237 1.9326 BFGS: 1538 21:07:55 -1410.210140 1.9182 BFGS: 1539 21:07:55 -1410.218978 1.9039 BFGS: 1540 21:07:55 -1410.227750 1.8895 BFGS: 1541 21:07:55 -1410.236457 1.8752 BFGS: 1542 21:07:55 -1410.245099 1.8608 BFGS: 1543 21:07:55 -1410.253674 1.8465 BFGS: 1544 21:07:55 -1410.262184 1.8321 BFGS: 1545 21:07:55 -1410.270629 1.8178 BFGS: 1546 21:07:55 -1410.279008 1.8034 BFGS: 1547 21:07:55 -1410.287321 1.7891 BFGS: 1548 21:07:55 -1410.295569 1.7748 BFGS: 1549 21:07:56 -1410.303750 1.7604 BFGS: 1550 21:07:56 -1410.311867 1.7461 BFGS: 1551 21:07:56 -1410.319917 1.7318 BFGS: 1552 21:07:56 -1410.327902 1.7174 BFGS: 1553 21:07:56 -1410.335820 1.7031 BFGS: 1554 21:07:56 -1410.343674 1.6888 BFGS: 1555 21:07:56 -1410.351460 1.6745 BFGS: 1556 21:07:56 -1410.359182 1.6601 BFGS: 1557 21:07:56 -1410.366836 1.6458 BFGS: 1558 21:07:56 -1410.374427 1.6315 BFGS: 1559 21:07:56 -1410.381949 1.6172 BFGS: 1560 21:07:56 -1410.389408 1.6029 BFGS: 1561 21:07:56 -1410.396798 1.5886 BFGS: 1562 21:07:57 -1410.404126 1.5742 BFGS: 1563 21:07:57 -1410.411383 1.5599 BFGS: 1564 21:07:57 -1410.418580 1.5456 BFGS: 1565 21:07:57 -1410.425704 1.5314 BFGS: 1566 21:07:57 -1410.432770 1.5171 BFGS: 1567 21:07:57 -1410.439761 1.5028 BFGS: 1568 21:07:57 -1410.446696 1.4885 BFGS: 1569 21:07:57 -1410.453552 1.4742 BFGS: 1570 21:07:57 -1410.460360 1.4599 BFGS: 1571 21:07:57 -1410.467078 1.4456 BFGS: 1572 21:07:57 -1410.473760 1.4313 BFGS: 1573 21:07:57 -1410.480338 1.4171 BFGS: 1574 21:07:58 -1410.486899 1.4028 BFGS: 1575 21:07:58 -1410.493330 1.3886 BFGS: 1576 21:07:58 -1410.499776 1.3743 BFGS: 1577 21:07:58 -1410.506056 1.3601 BFGS: 1578 21:07:58 -1410.512384 1.3458 BFGS: 1579 21:07:58 -1410.518523 1.3316 BFGS: 1580 21:07:58 -1410.524715 1.3173 BFGS: 1581 21:07:58 -1410.530733 1.3031 BFGS: 1582 21:07:58 -1410.536775 1.2888 BFGS: 1583 21:07:58 -1410.542679 1.2747 BFGS: 1584 21:07:58 -1410.548573 1.2604 BFGS: 1585 21:07:58 -1410.554358 1.2462 BFGS: 1586 21:07:58 -1410.560109 1.2320 BFGS: 1587 21:07:59 -1410.565770 1.2178 BFGS: 1588 21:07:59 -1410.571385 1.2036 BFGS: 1589 21:07:59 -1410.576918 1.1894 BFGS: 1590 21:07:59 -1410.582397 1.1752 BFGS: 1591 21:07:59 -1410.587801 1.1611 BFGS: 1592 21:07:59 -1410.593147 1.1469 BFGS: 1593 21:07:59 -1410.598421 1.1327 BFGS: 1594 21:07:59 -1410.603634 1.1185 BFGS: 1595 21:07:59 -1410.608778 1.1044 BFGS: 1596 21:07:59 -1410.613859 1.0902 BFGS: 1597 21:07:59 -1410.618871 1.0761 BFGS: 1598 21:07:59 -1410.623820 1.0619 BFGS: 1599 21:08:00 -1410.628701 1.0478 BFGS: 1600 21:08:00 -1410.633518 1.0336 BFGS: 1601 21:08:00 -1410.638268 1.0195 BFGS: 1602 21:08:00 -1410.642954 1.0054 BFGS: 1603 21:08:00 -1410.647572 0.9913 BFGS: 1604 21:08:00 -1410.652127 0.9771 BFGS: 1605 21:08:00 -1410.656614 0.9630 BFGS: 1606 21:08:00 -1410.661048 0.9503 BFGS: 1607 21:08:00 -1410.665434 0.9350 BFGS: 1608 21:08:00 -1410.669741 0.9227 BFGS: 1609 21:08:00 -1410.673993 0.9088 BFGS: 1610 21:08:00 -1410.678168 0.8953 BFGS: 1611 21:08:00 -1410.682288 0.8814 BFGS: 1612 21:08:01 -1410.686332 0.8677 BFGS: 1613 21:08:01 -1410.690322 0.8538 BFGS: 1614 21:08:01 -1410.694234 0.8399 BFGS: 1615 21:08:01 -1410.698094 0.8259 BFGS: 1616 21:08:01 -1410.701874 0.8120 BFGS: 1617 21:08:01 -1410.705625 0.8007 BFGS: 1618 21:08:01 -1410.709304 0.7857 BFGS: 1619 21:08:01 -1410.712928 0.7733 BFGS: 1620 21:08:01 -1410.716474 0.7596 BFGS: 1621 21:08:01 -1410.719968 0.7461 BFGS: 1622 21:08:01 -1410.723381 0.7324 BFGS: 1623 21:08:01 -1410.726748 0.7187 BFGS: 1624 21:08:01 -1410.730027 0.7050 BFGS: 1625 21:08:02 -1410.733268 0.6911 BFGS: 1626 21:08:02 -1410.736412 0.6774 BFGS: 1627 21:08:02 -1410.739529 0.6635 BFGS: 1628 21:08:02 -1410.742537 0.6497 BFGS: 1629 21:08:02 -1410.745530 0.6358 BFGS: 1630 21:08:02 -1410.748404 0.6220 BFGS: 1631 21:08:02 -1410.751269 0.6081 BFGS: 1632 21:08:02 -1410.754014 0.5943 BFGS: 1633 21:08:02 -1410.756746 0.5804 BFGS: 1634 21:08:02 -1410.759368 0.5666 BFGS: 1635 21:08:02 -1410.761963 0.5527 BFGS: 1636 21:08:02 -1410.764463 0.5389 BFGS: 1637 21:08:03 -1410.766924 0.5251 BFGS: 1638 21:08:03 -1410.769299 0.5113 BFGS: 1639 21:08:03 -1410.771670 0.4974 BFGS: 1640 21:08:03 -1410.773981 0.4851 BFGS: 1641 21:08:03 -1410.776232 0.4729 BFGS: 1642 21:08:03 -1410.778410 0.4603 BFGS: 1643 21:08:03 -1410.780530 0.4475 BFGS: 1644 21:08:03 -1410.782578 0.4346 BFGS: 1645 21:08:03 -1410.784568 0.4215 BFGS: 1646 21:08:03 -1410.786488 0.4084 BFGS: 1647 21:08:03 -1410.788349 0.3951 BFGS: 1648 21:08:03 -1410.790141 0.3818 BFGS: 1649 21:08:03 -1410.791874 0.3685 BFGS: 1650 21:08:04 -1410.793539 0.3551 BFGS: 1651 21:08:04 -1410.795145 0.3416 BFGS: 1652 21:08:04 -1410.796682 0.3282 BFGS: 1653 21:08:04 -1410.798161 0.3147 BFGS: 1654 21:08:04 -1410.799571 0.3012 BFGS: 1655 21:08:04 -1410.800923 0.2876 BFGS: 1656 21:08:04 -1410.802206 0.2741 BFGS: 1657 21:08:04 -1410.803432 0.2606 BFGS: 1658 21:08:04 -1410.804588 0.2470 BFGS: 1659 21:08:04 -1410.805689 0.2334 BFGS: 1660 21:08:04 -1410.806716 0.2199 BFGS: 1661 21:08:04 -1410.807693 0.2062 BFGS: 1662 21:08:05 -1410.808591 0.1927 BFGS: 1663 21:08:05 -1410.809446 0.1790 BFGS: 1664 21:08:05 -1410.810215 0.1655 BFGS: 1665 21:08:05 -1410.810947 0.1541 BFGS: 1666 21:08:05 -1410.811582 0.1397 BFGS: 1667 21:08:05 -1410.812191 0.1257 BFGS: 1668 21:08:05 -1410.812722 0.1123 BFGS: 1669 21:08:05 -1410.813198 0.0983 BFGS: 1670 21:08:05 -1410.813609 0.0847 BFGS: 1671 21:08:05 -1410.813959 0.0708 BFGS: 1672 21:08:05 -1410.814245 0.0572 BFGS: 1673 21:08:05 -1410.814470 0.0434 BFGS: 1674 21:08:05 -1410.814633 0.0297 BFGS: 1675 21:08:06 -1410.814733 0.0159 BFGS: 1676 21:08:06 -1410.814769 0.0036 BFGS: 1677 21:08:06 -1410.814770 0.0034 BFGS: 1678 21:08:06 -1410.814770 0.0032 BFGS: 1679 21:08:06 -1410.814770 0.0023 BFGS: 1680 21:08:06 -1410.814770 0.0007 BFGS: 1681 21:08:06 -1410.814771 0.0002 BFGS: 1682 21:08:06 -1410.814771 0.0002 BFGS: 1683 21:08:06 -1410.814771 0.0001 BFGS: 1684 21:08:06 -1410.814771 0.0000 BFGS: 1685 21:08:06 -1410.814771 0.0000 BFGS: 1686 21:08:06 -1410.814771 0.0000 BFGS: 1687 21:08:07 -1410.814771 0.0000 BFGS: 1688 21:08:07 -1410.814771 0.0000 BFGS: 1689 21:08:07 -1410.814771 0.0000 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.