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[求助]
VASP计算铁酸铋光学性质（HSE06）
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各位大神，求救! 按照帖子http://muchong.com/html/201111/3753879.html的方法，计算铁酸铋的光学性质，结果出来的OUTCAR中，在能量低处介电函数值都高于200-300了，其它地方的值还ok，处于10以内，这是什么原因啊？  frequency dependent IMAGINARY DIELECTRIC FUNCTION (independent particle, no local field effects) E(ev) X Y Z XY YZ ZX -------------------------------------------------------------------------------------- 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.032363 215.279943 312.264656 335.581346 -81.153310 -32.350274 -57.016268 0.064726 333.770860 522.260499 567.576819 -157.721312 -62.872704 -110.811028 0.097089 336.669481 567.862887 623.445845 -193.454392 -77.117084 -135.916244 0.129452 280.894859 497.462729 549.529500 -181.216468 -72.238646 -127.318205 0.161815 214.884684 384.395061 425.148225 -141.840062 -56.541957 -99.653291 0.194178 159.198489 275.623274 303.613882 -97.420172 -38.834763 -68.444978 0.226542 121.122505 194.416978 212.038194 -61.330091 -24.448116 -43.088996 0.258905 100.729173 147.774120 159.084519 -39.365509 -15.692343 -27.657238 0.291268 89.733473 123.219873 131.270596 -28.020235 -11.169749 -19.686313 0.323631 78.084825 103.377037 109.457781 -21.163642 -8.436501 -14.869050 0.355994 63.721636 81.150061 85.340110 -14.583487 -5.813436 -10.245984 0.388357 52.594064 63.717038 66.391184 -9.307314 -3.710188 -6.539084 0.420720 45.056579 51.581616 53.150349 -5.459904 -2.176492 -3.835994 0.453083 39.272043 42.489925 43.263552 -2.692661 -1.073380 -1.891796 0.485446 34.351854 35.437773 35.698838 -0.908643 -0.362214 -0.638390 0.517809 29.966204 29.713949 29.653312 0.211102 0.084152 0.148315 0.550172 26.846371 25.777312 25.520298 0.894565 0.356602 0.628499 0.582535 24.799229 23.412326 23.078871 1.160529 0.462624 0.815359 0.614898 22.764555 21.716034 21.463942 0.877367 0.349746 0.616417 0.647261 20.912430 20.699997 20.648924 0.177757 0.070859 0.124887 0.679625 20.221564 20.847616 20.998142 -0.523868 -0.208830 -0.368057 0.711988 20.244174 21.373160 21.644575 -0.944696 -0.376586 -0.663720 0.744351 20.355443 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-0.440143 1.229797 11.089555 11.777221 11.942549 -0.575408 -0.229376 -0.404267 1.262160 10.399278 11.063365 11.223022 -0.555678 -0.221511 -0.390406 1.294523 9.738688 10.440863 10.609687 -0.587560 -0.234220 -0.412806 1.326886 9.294559 10.124450 10.323973 -0.694427 -0.276820 -0.487887 1.359249 9.078494 10.097429 10.342388 -0.852610 -0.339877 -0.599022 1.391612 8.871818 10.016083 10.291188 -0.957480 -0.381682 -0.672700 1.423975 8.601599 9.814844 10.106535 -1.015201 -0.404692 -0.713255 1.456338 8.255797 9.512519 9.814652 -1.051582 -0.419194 -0.738815 1.488701 7.835161 9.094670 9.397481 -1.053913 -0.420123 -0.740453 1.521064 7.343430 8.550142 8.840260 -1.009737 -0.402514 -0.709417 1.553428 6.797746 7.914195 8.182608 -0.934208 -0.372405 -0.656351 1.585791 6.248678 7.253234 7.494748 -0.840587 -0.335085 -0.590575 1.618154 5.725285 6.623013 6.838847 -0.751199 -0.299452 -0.527774 1.650517 5.276568 6.098106 6.295620 -0.687447 -0.274038 -0.482983 1.682880 4.950302 5.742753 5.933278 -0.663108 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8.155495 4.876361 4.311339 4.175499 0.472790 0.188469 0.332170 8.187858 4.693196 4.170418 4.044733 0.437440 0.174378 0.307335 8.220221 4.474080 4.005637 3.893018 0.391976 0.156254 0.275393 8.252584 4.287405 3.866778 3.765649 0.351967 0.140305 0.247283 8.284947 4.170268 3.775678 3.680812 0.330180 0.131620 0.231976 8.317310 4.070318 3.699884 3.610825 0.309967 0.123563 0.217775 8.349673 3.938527 3.608746 3.529460 0.275950 0.110003 0.193876 8.382036 3.803142 3.507945 3.436976 0.247011 0.098466 0.173544 8.414399 3.660550 3.398290 3.335236 0.219453 0.087481 0.154182 8.446762 3.511715 3.276884 3.220427 0.196501 0.078332 0.138057 8.479126 3.392308 3.176226 3.124273 0.180816 0.072079 0.127037 8.511489 3.299156 3.102702 3.055472 0.164388 0.065530 0.115495 8.543852 3.215794 3.050598 3.010882 0.138235 0.055105 0.097120 8.576215 3.139221 3.005919 2.973869 0.111546 0.044466 0.078369 8.608578 3.053649 2.943411 2.916906 0.092247 0.036773 0.064811 8.640941 2.966454 2.868316 2.844720 0.082122 0.032737 0.057697 8.673304 2.906264 2.816326 2.794701 0.075262 0.030002 0.052877 8.705667 2.876923 2.799745 2.781190 0.064585 0.025746 0.045376 8.738030 2.871729 2.807203 2.791688 0.053998 0.021525 0.037938 8.770393 2.861189 2.806853 2.793789 0.045470 0.018126 0.031946 8.802756 2.818848 2.768511 2.756410 0.042123 0.016792 0.029595 8.835119 2.748175 2.698639 2.686729 0.041452 0.016524 0.029123 8.867482 2.660741 2.614634 2.603551 0.038580 0.015379 0.027105 8.899845 2.558069 2.524047 2.515869 0.028468 0.011348 0.020001 8.932209 2.464844 2.449298 2.445560 0.013009 0.005186 0.009140 8.964572 2.400175 2.408572 2.410590 -0.007027 -0.002801 -0.004937 8.996935 2.357806 2.391255 2.399297 -0.027988 -0.011157 -0.019664 9.029298 2.310568 2.366042 2.379379 -0.046420 -0.018504 -0.032613 9.061661 2.240996 2.311680 2.328674 -0.059146 -0.023577 -0.041554 9.094024 2.162591 2.246771 2.267008 -0.070437 -0.028079 -0.049487 9.126387 2.096027 2.192855 2.216135 -0.081022 -0.032298 -0.056924 9.158750 2.047421 2.157008 2.183354 -0.091698 -0.036554 -0.064425 9.191113 2.016304 2.134139 2.162469 -0.098601 -0.039305 -0.069274 9.223476 1.985118 2.103778 2.132305 -0.099290 -0.039580 -0.069758 9.255839 1.948400 2.064015 2.091811 -0.096743 -0.038565 -0.067969 9.288202 1.907661 2.023445 2.051281 -0.096884 -0.038621 -0.068068 9.320565 1.870490 1.986406 2.014274 -0.096994 -0.038665 -0.068145 9.352929 1.840634 1.953401 1.980511 -0.094359 -0.037614 -0.066294 9.385292 1.819606 1.927225 1.953098 -0.090051 -0.035897 -0.063268 9.417655 1.809232 1.912279 1.937054 -0.086226 -0.034372 -0.060580 9.450018 1.803600 1.899871 1.923018 -0.080557 -0.032113 -0.056597 9.482381 1.802730 1.889931 1.910895 -0.072967 -0.029087 -0.051265 9.514744 1.802327 1.879516 1.898074 -0.064590 -0.025747 -0.045379 9.547107 1.790842 1.858941 1.875315 -0.056984 -0.022715 -0.040035 9.579470 1.766170 1.828468 1.843446 -0.052131 -0.020781 -0.036626 9.611833 1.731840 1.792171 1.806676 -0.050483 -0.020124 -0.035468 9.644196 1.690159 1.749698 1.764012 -0.049820 -0.019860 -0.035002 9.676559 1.644784 1.704534 1.718898 -0.049997 -0.019930 -0.035127 9.708922 1.597457 1.657477 1.671905 -0.050222 -0.020020 -0.035285 9.741285 1.550949 1.609989 1.624183 -0.049403 -0.019694 -0.034709 9.773648 1.509961 1.565873 1.579315 -0.046784 -0.018650 -0.032869 9.806012 1.477216 1.527198 1.539214 -0.041823 -0.016672 -0.029384 9.838375 1.451900 1.493340 1.503301 -0.034675 -0.013822 -0.024361 9.870738 1.431308 1.462650 1.470186 -0.026226 -0.010454 -0.018426 9.903101 1.415120 1.436751 1.441953 -0.018101 -0.007216 -0.012717 9.935464 1.404577 1.417996 1.421221 -0.011228 -0.004476 -0.007888 9.967827 1.400570 1.406745 1.408230 -0.005167 -0.002060 -0.003630 10.000190 1.403810 1.403104 1.402935 0.000589 0.000235 0.000414 10.032553 1.414098 1.407633 1.406080 0.005409 0.002156 0.003800 10.064916 1.424775 1.414739 1.412328 0.008397 0.003347 0.005899 10.097279 1.427564 1.415768 1.412933 0.009870 0.003934 0.006934 10.129642 1.424364 1.412366 1.409482 0.010039 0.004002 0.007053 10.162005 1.419348 1.407578 1.404748 0.009848 0.003926 0.006919 10.194368 1.414448 1.402768 1.399960 0.009773 0.003896 0.006866 10.226732 1.410569 1.399001 1.396220 0.009680 0.003859 0.006801 10.259095 1.411638 1.399167 1.396168 0.010435 0.004160 0.007331 10.291458 1.418580 1.402444 1.398566 0.013501 0.005382 0.009486 10.323821 1.429261 1.407965 1.402846 0.017819 0.007103 0.012519 10.356184 1.437531 1.413527 1.407756 0.020085 0.008007 0.014111 10.388547 1.447487 1.421428 1.415162 0.021806 0.008693 0.015320 10.420910 1.463088 1.433519 1.426409 0.024743 0.009863 0.017384 10.453273 1.479740 1.445360 1.437094 0.028769 0.011468 0.020212 10.485636 1.491393 1.452860 1.443594 0.032246 0.012854 0.022655 10.517999 1.496915 1.456730 1.447070 0.033625 0.013404 0.023624 另附上INCAR SYSTEM = BFO-opt PREC=Normal PRECFOCK= N LREAL = .F. ISTART = 1 ICHARG =2 IBRION = 8 ISMEAR = -5 NPAR = 1 NEDOS = 2000 ISIF=2 NSW = 0 POTIM = 0.1 EDIFFG =-0.05 ENCUT = 500 eV NELM = 100 EDIFF = 1E-5 ISMEAR = 0 SIGMA = 0.05 ALGO = N NPAR = 1 LOPTICS = T CSHIFT = 0.05 LRPA = F LWAVE = F LREAL = F LCHARG = F NBANDS=100 |
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