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高宁19920106

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 141.5
帖子: 12
在线: 9.6小时
虫号: 2679981
注册: 2013-09-25

[求助] VASP计算铁酸铋光学性质（HSE06）

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 21.675615 21.993010 -1.104668 -0.440356 -0.776112
0.776714 20.307149 21.637986 21.957958 -1.113611 -0.443920 -0.782395
0.809077 20.314665 21.468675 21.746106 -0.965640 -0.384935 -0.678434
0.841440 20.489196 21.224933 21.401814 -0.615647 -0.245416 -0.432538
0.873803 20.763061 20.911100 20.946688 -0.123870 -0.049378 -0.087028
0.906166 20.662861 20.459585 20.410704 0.170109 0.067811 0.119514
0.938529 20.046731 19.802811 19.744163 0.204111 0.081365 0.143403
0.970892 19.086288 19.009033 18.990461 0.064642 0.025768 0.045416
1.003255 17.914811 18.083827 18.124456 -0.141427 -0.056377 -0.099363
1.035618 16.640061 17.023244 17.115362 -0.320638 -0.127817 -0.225272
1.067981 15.472926 16.034457 16.169462 -0.469884 -0.187311 -0.330129
1.100345 14.451610 15.166904 15.338872 -0.598540 -0.238597 -0.420520
1.132708 13.519154 14.314112 14.505237 -0.665194 -0.265167 -0.467349
1.165071 12.627988 13.426418 13.618372 -0.668101 -0.266326 -0.469391
1.197434 11.806525 12.555221 12.735223 -0.626471 -0.249731 -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 -0.264336 -0.465883
1.715243 4.704102 5.496914 5.687515 -0.663404 -0.264454 -0.466091
1.747606 4.494410 5.286529 5.476962 -0.662822 -0.264222 -0.465682
1.779969 4.321639 5.096499 5.282775 -0.648374 -0.258462 -0.455531
1.812332 4.210836 4.955316 5.134300 -0.622953 -0.248329 -0.437671
1.844695 4.122661 4.803477 4.967158 -0.569683 -0.227094 -0.400245
1.877058 4.022386 4.582025 4.716571 -0.468285 -0.186673 -0.329006
1.909421 3.888495 4.298955 4.397638 -0.343458 -0.136913 -0.241305
1.941784 3.688159 4.029489 4.111548 -0.285609 -0.113853 -0.200662
1.974148 3.520768 3.852175 3.931852 -0.277308 -0.110544 -0.194830
2.006511 3.420761 3.760580 3.842277 -0.284345 -0.113349 -0.199773
2.038874 3.365969 3.714765 3.798622 -0.291857 -0.116343 -0.205051
2.071237 3.327540 3.667928 3.749762 -0.284819 -0.113538 -0.200107
2.103600 3.298959 3.612671 3.688091 -0.262500 -0.104641 -0.184426
2.135963 3.286634 3.573113 3.641985 -0.239712 -0.095557 -0.168416
2.168326 3.275361 3.537717 3.600793 -0.219529 -0.087511 -0.154236
2.200689 3.244038 3.484959 3.542880 -0.201590 -0.080360 -0.141632
2.233052 3.260883 3.490652 3.545893 -0.192263 -0.076642 -0.135079
2.265415 3.376956 3.621629 3.680451 -0.204731 -0.081612 -0.143839
2.297778 3.555009 3.828278 3.893978 -0.228661 -0.091152 -0.160652
2.330141 3.770588 4.057407 4.126362 -0.239999 -0.095671 -0.168618
2.362504 4.019710 4.283100 4.346424 -0.220397 -0.087857 -0.154846
2.394868 4.295829 4.495781 4.543855 -0.167316 -0.066697 -0.117552
2.427231 4.536512 4.650403 4.677786 -0.095303 -0.037991 -0.066958
2.459594 4.659206 4.699990 4.709799 -0.034129 -0.013605 -0.023978
2.491957 4.811850 4.748999 4.733892 0.052587 0.020963 0.036946
2.524320 5.037750 4.843962 4.797371 0.162154 0.064640 0.113925
2.556683 5.147655 4.896196 4.835741 0.210411 0.083876 0.147829
2.589046 5.143320 4.901776 4.843704 0.202115 0.080570 0.142001
2.621409 5.112330 4.921755 4.875938 0.159463 0.063567 0.112035
2.653772 5.124743 5.009312 4.981558 0.096587 0.038503 0.067859
2.686135 5.158492 5.129415 5.122419 0.024332 0.009700 0.017095
2.718498 5.195490 5.260059 5.275581 -0.054029 -0.021538 -0.037960
2.750861 5.298494 5.459211 5.497848 -0.134482 -0.053609 -0.094484
2.783224 5.472316 5.705406 5.761445 -0.195041 -0.077750 -0.137031
2.815587 5.623739 5.869554 5.928654 -0.205689 -0.081994 -0.144512
2.847951 5.780011 5.985063 6.034366 -0.171579 -0.068397 -0.120547
2.880314 5.994928 6.132284 6.165306 -0.114929 -0.045814 -0.080747
2.912677 6.216874 6.300127 6.320147 -0.069663 -0.027770 -0.048943
2.945040 6.301037 6.398711 6.422195 -0.081729 -0.032580 -0.057421
2.977403 6.298373 6.461900 6.501214 -0.136832 -0.054545 -0.096134
3.009766 6.301135 6.548221 6.607623 -0.206750 -0.082417 -0.145258
3.042129 6.336918 6.666302 6.745491 -0.275612 -0.109867 -0.193638
3.074492 6.413400 6.806053 6.900455 -0.328557 -0.130973 -0.230836
3.106855 6.514052 6.935836 7.037238 -0.352932 -0.140690 -0.247961
3.139218 6.592621 7.010671 7.111180 -0.349810 -0.139445 -0.245768
3.171581 6.659476 7.066898 7.164852 -0.340920 -0.135901 -0.239522
3.203944 6.738037 7.145997 7.244079 -0.341370 -0.136081 -0.239838
3.236307 6.837538 7.256595 7.357335 -0.350650 -0.139780 -0.246358
3.268671 6.943666 7.388539 7.495492 -0.372253 -0.148392 -0.261535
3.301034 7.022241 7.508751 7.625714 -0.407091 -0.162279 -0.286012
3.333397 7.078866 7.627656 7.759592 -0.459208 -0.183055 -0.322627
3.365760 7.122267 7.752408 7.903900 -0.527279 -0.210190 -0.370453
3.398123 7.099991 7.793508 7.960239 -0.580305 -0.231328 -0.407708
3.430486 6.980907 7.678288 7.845949 -0.583543 -0.232619 -0.409983
3.462849 6.816770 7.471782 7.629259 -0.548088 -0.218485 -0.385074
3.495212 6.682505 7.280499 7.424270 -0.500380 -0.199467 -0.351554
3.527575 6.600098 7.156226 7.289931 -0.465346 -0.185502 -0.326940
3.559938 6.536724 7.079215 7.209638 -0.453934 -0.180952 -0.318922
3.592301 6.498261 7.037213 7.166788 -0.450975 -0.179773 -0.316843
3.624664 6.501142 7.032365 7.160076 -0.444505 -0.177194 -0.312297
3.657027 6.543702 7.057548 7.181090 -0.429966 -0.171398 -0.302083
3.689390 6.604104 7.086972 7.203062 -0.404046 -0.161065 -0.283872
3.721754 6.604518 7.045745 7.151817 -0.369195 -0.147173 -0.259387
3.754117 6.528712 6.930690 7.027330 -0.336358 -0.134083 -0.236316
3.786480 6.523264 6.873442 6.957629 -0.293013 -0.116804 -0.205864
3.818843 6.597608 6.871160 6.936926 -0.228891 -0.091243 -0.160813
3.851206 6.700214 6.891872 6.937946 -0.160363 -0.063926 -0.112667
3.883569 6.796921 6.927427 6.958803 -0.109201 -0.043531 -0.076722
3.915932 6.876441 6.965406 6.986795 -0.074435 -0.029672 -0.052296
3.948295 6.971969 7.020261 7.031874 -0.040404 -0.016106 -0.028387
3.980658 7.114662 7.115442 7.115631 -0.000649 -0.000259 -0.000456
4.013021 7.222203 7.186376 7.177758 0.029983 0.011952 0.021066
4.045384 7.220642 7.178685 7.168599 0.035110 0.013996 0.024668
4.077747 7.142492 7.119972 7.114555 0.018851 0.007515 0.013245
4.110110 7.062846 7.064525 7.064932 -0.001404 -0.000560 -0.000987
4.142474 7.028588 7.043546 7.047138 -0.012508 -0.004986 -0.008788
4.174837 7.056232 7.067907 7.070714 -0.009767 -0.003893 -0.006862
4.207200 7.162391 7.158799 7.157935 0.003009 0.001200 0.002114
4.239563 7.345528 7.314890 7.307521 0.025641 0.010221 0.018015
4.271926 7.579509 7.511176 7.494746 0.057181 0.022794 0.040174
4.304289 7.837659 7.723587 7.696162 0.095454 0.038051 0.067063
4.336652 8.109412 7.937310 7.895932 0.144015 0.057409 0.101181
4.369015 8.330042 8.118284 8.067377 0.177189 0.070633 0.124489
4.401378 8.348060 8.159758 8.114485 0.157566 0.062811 0.110702
4.433741 8.270195 8.102163 8.061771 0.140604 0.056049 0.098785
4.466104 8.172531 8.027398 7.992511 0.121434 0.048408 0.085317
4.498467 8.053042 7.920315 7.888409 0.111055 0.044270 0.078024
4.530830 7.911233 7.775078 7.742344 0.113927 0.045415 0.080043
4.563193 7.808999 7.685850 7.656248 0.103042 0.041076 0.072395
4.595557 7.786054 7.705859 7.686585 0.067098 0.026748 0.047142
4.627920 7.825936 7.795305 7.787942 0.025626 0.010215 0.018004
4.660283 7.878839 7.882889 7.883868 -0.003397 -0.001354 -0.002387
4.692646 7.919547 7.951364 7.959021 -0.026636 -0.010618 -0.018714
4.725009 7.962596 8.043034 8.062373 -0.067315 -0.026834 -0.047294
4.757372 7.952209 8.114990 8.154127 -0.136216 -0.054300 -0.095702
4.789735 7.889997 8.155099 8.218830 -0.221830 -0.088429 -0.155852
4.822098 7.822842 8.195959 8.285662 -0.312217 -0.124460 -0.219356
4.854461 7.706715 8.224904 8.349491 -0.433608 -0.172850 -0.304643
4.886824 7.628780 8.314441 8.479285 -0.573739 -0.228711 -0.403095
4.919187 7.660469 8.479581 8.676509 -0.685411 -0.273227 -0.481553
4.951550 7.750703 8.601897 8.806547 -0.712260 -0.283929 -0.500416
4.983913 7.802417 8.615283 8.810704 -0.680182 -0.271142 -0.477879
5.016277 7.748877 8.523598 8.709857 -0.648266 -0.258420 -0.455456
5.048640 7.587192 8.354953 8.539530 -0.642436 -0.256095 -0.451360
5.081003 7.395203 8.173323 8.360394 -0.651105 -0.259551 -0.457450
5.113366 7.222994 8.011777 8.201416 -0.660029 -0.263109 -0.463720
5.145729 7.092801 7.899482 8.093422 -0.675005 -0.269078 -0.474241
5.178092 7.035273 7.852656 8.049168 -0.683957 -0.272647 -0.480531
5.210455 7.055981 7.841751 8.030664 -0.657505 -0.262102 -0.461947
5.242818 7.120665 7.802794 7.966784 -0.570777 -0.227530 -0.401014
5.275181 7.107701 7.610162 7.730957 -0.420436 -0.167599 -0.295388
5.307544 7.023416 7.311056 7.380207 -0.240685 -0.095945 -0.169099
5.339907 7.003145 7.099802 7.123039 -0.080878 -0.032241 -0.056823
5.372270 7.017002 6.993344 6.987657 0.019797 0.007892 0.013909
5.404633 6.894831 6.874346 6.869419 0.017143 0.006834 0.012044
5.436997 6.617255 6.713805 6.737021 -0.080785 -0.032204 -0.056758
5.469360 6.397311 6.620371 6.673991 -0.186642 -0.074401 -0.131130
5.501723 6.329143 6.638672 6.713085 -0.258996 -0.103244 -0.181964
5.534086 6.353324 6.728588 6.818803 -0.313995 -0.125168 -0.220605
5.566449 6.416274 6.837770 6.939107 -0.352687 -0.140593 -0.247790
5.598812 6.483209 6.909513 7.012006 -0.356709 -0.142195 -0.250615
5.631175 6.546875 6.944500 7.040091 -0.332707 -0.132628 -0.233752
5.663538 6.587038 6.951254 7.038814 -0.304758 -0.121486 -0.214115
5.695901 6.642688 6.957905 7.033694 -0.263759 -0.105143 -0.185311
5.728264 6.738558 6.964212 7.018466 -0.188815 -0.075268 -0.132657
5.760627 6.858368 6.969838 6.996641 -0.093277 -0.037183 -0.065534
5.792990 7.023095 7.000755 6.995388 0.018694 0.007452 0.013134
5.825353 7.290992 7.096158 7.049317 0.163030 0.064989 0.114541
5.857716 7.600911 7.225440 7.135174 0.314181 0.125242 0.220735
5.890080 7.851717 7.345677 7.224021 0.423433 0.168794 0.297494
5.922443 7.997219 7.435790 7.300814 0.469788 0.187273 0.330062
5.954806 8.052018 7.483650 7.347008 0.475591 0.189586 0.334138
5.987169 8.092376 7.536766 7.403186 0.464920 0.185332 0.326641
6.019532 8.102208 7.578900 7.453085 0.437888 0.174556 0.307649
6.051895 8.049974 7.586142 7.474626 0.388123 0.154718 0.272685
6.084258 7.981441 7.581292 7.485094 0.334831 0.133474 0.235244
6.116621 7.972772 7.623194 7.539148 0.292517 0.116607 0.205515
6.148984 8.088207 7.750804 7.669684 0.282333 0.112547 0.198360
6.181347 8.326821 7.954136 7.864535 0.311853 0.124314 0.219100
6.213710 8.595298 8.167585 8.064752 0.357900 0.142670 0.251452
6.246073 8.726277 8.279118 8.171610 0.374174 0.149158 0.262885
6.278436 8.700111 8.305533 8.210663 0.330176 0.131618 0.231973
6.310800 8.665876 8.337767 8.258884 0.274555 0.109446 0.192896
6.343163 8.642322 8.373971 8.309454 0.224555 0.089515 0.157766
6.375526 8.580960 8.377732 8.328875 0.170061 0.067792 0.119481
6.407889 8.498261 8.393839 8.368730 0.087383 0.034834 0.061393
6.440252 8.468803 8.467889 8.467667 0.000768 0.000306 0.000540
6.472615 8.493849 8.584339 8.606097 -0.075720 -0.030185 -0.053199
6.504978 8.555234 8.731358 8.773705 -0.147372 -0.058747 -0.103540
6.537341 8.636562 8.882066 8.941084 -0.205424 -0.081889 -0.144326
6.569704 8.671118 8.949615 9.016571 -0.233033 -0.092894 -0.163724
6.602067 8.641919 8.908134 8.972136 -0.222756 -0.088798 -0.156503
6.634430 8.564612 8.786069 8.839309 -0.185301 -0.073867 -0.130188
6.666793 8.465023 8.620225 8.657542 -0.129870 -0.051770 -0.091243
6.699156 8.368055 8.455646 8.476700 -0.073287 -0.029215 -0.051490
6.731519 8.265882 8.302562 8.311382 -0.030694 -0.012236 -0.021565
6.763883 8.147866 8.152895 8.154104 -0.004211 -0.001679 -0.002959
6.796246 8.012565 8.001519 7.998864 0.009238 0.003683 0.006490
6.828609 7.830085 7.820284 7.817934 0.008194 0.003266 0.005757
6.860972 7.592267 7.598497 7.600000 -0.005218 -0.002080 -0.003666
6.893335 7.325237 7.354536 7.361584 -0.024522 -0.009775 -0.017229
6.925698 7.070454 7.137259 7.153322 -0.055906 -0.022286 -0.039278
6.958061 6.864654 6.976108 7.002907 -0.093266 -0.037179 -0.065527
6.990424 6.711186 6.856108 6.890956 -0.121276 -0.048344 -0.085205
7.022787 6.579885 6.736995 6.774766 -0.131469 -0.052408 -0.092367
7.055150 6.460605 6.610971 6.647125 -0.125826 -0.050158 -0.088402
7.087513 6.350130 6.489401 6.522881 -0.116540 -0.046457 -0.081878
7.119876 6.250641 6.381297 6.412706 -0.109333 -0.043584 -0.076815
7.152239 6.159904 6.283589 6.313322 -0.103497 -0.041257 -0.072714
7.184603 6.103026 6.238222 6.270730 -0.113135 -0.045099 -0.079486
7.216966 6.105710 6.261299 6.298706 -0.130195 -0.051900 -0.091472
7.249329 6.146473 6.316244 6.357058 -0.142061 -0.056630 -0.099808
7.281692 6.176869 6.359889 6.403892 -0.153150 -0.061050 -0.107599
7.314055 6.184564 6.402675 6.455109 -0.182514 -0.072756 -0.128230
7.346418 6.171085 6.430043 6.492298 -0.216692 -0.086380 -0.152243
7.378781 6.133386 6.398354 6.462058 -0.221722 -0.088385 -0.155776
7.411144 6.088147 6.338697 6.398930 -0.209653 -0.083574 -0.147297
7.443507 6.056523 6.283839 6.338483 -0.190213 -0.075825 -0.133639
7.475870 6.077855 6.269124 6.315103 -0.160048 -0.063800 -0.112446
7.508233 6.132421 6.279563 6.314940 -0.123126 -0.049082 -0.086505
7.540596 6.119462 6.219510 6.243558 -0.083719 -0.033373 -0.058819
7.572959 6.015551 6.078298 6.093387 -0.052510 -0.020932 -0.036892
7.605322 5.896264 5.926328 5.933557 -0.025160 -0.010030 -0.017677
7.637686 5.842237 5.843687 5.844037 -0.001218 -0.000485 -0.000856
7.670049 5.825533 5.806735 5.802217 0.015724 0.006268 0.011047
7.702412 5.789834 5.744035 5.733022 0.038323 0.015277 0.026925
7.734775 5.714105 5.616144 5.592589 0.081974 0.032677 0.057593
7.767138 5.626469 5.451239 5.409102 0.146631 0.058452 0.103020
7.799501 5.579484 5.317892 5.255001 0.218891 0.087257 0.153787
7.831864 5.596941 5.237839 5.151503 0.300482 0.119782 0.211112
7.864227 5.669938 5.199429 5.086309 0.393702 0.156942 0.276605
7.896590 5.765298 5.185200 5.045731 0.485407 0.193499 0.341035
7.928953 5.845262 5.158699 4.993635 0.574493 0.229011 0.403625
7.961316 5.857104 5.087626 4.902628 0.643873 0.256668 0.452368
7.993679 5.725713 4.947445 4.760336 0.651229 0.259600 0.457537
8.026042 5.517535 4.781953 4.605104 0.615510 0.245362 0.432442
8.058406 5.327162 4.644219 4.480025 0.571465 0.227804 0.401497
8.090769 5.164166 4.525099 4.371456 0.534748 0.213168 0.375701
8.123132 5.015507 4.414361 4.269834 0.503017 0.200519 0.353408
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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