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cosfrist木虫 (小有名气)
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[求助]
求助:CASTEP算TiO2的bandstructure
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我算出来的样子怎么感觉都不对啊，求大家指点一下迷津...谢谢 MS的图上都没有显示band gap值。。。而且计算出来的结果都是在0ev以下的， 下面是数字结果 0 -56.92597167776366 0.1336116081585419 -56.94808500850635 0.2672232163170837 -56.96147246492522 0 1e+308 0 -56.92489437909375 0.1336116081585419 -56.94526536495555 0.2672232163170837 -56.95801090483935 0 1e+308 0 -33.43517730416111 0.1336116081585419 -33.21699588760845 0.2672232163170837 -33.25623687942217 0 1e+308 0 -33.42970210170158 0.1336116081585419 -33.21222573209354 0.2672232163170837 -33.2271555297251 0 1e+308 0 -33.14137028289943 0.1336116081585419 -33.1999610173549 0.2672232163170837 -33.12930203434915 0 1e+308 0 -33.12724322107899 0.1336116081585419 -33.17724386601395 0.2672232163170837 -33.09925685745105 0 1e+308 0 -33.10268385907997 0.1336116081585419 -33.11149272812325 0.2672232163170837 -33.04898573136483 0 1e+308 0 -33.09581325687825 0.1336116081585419 -33.09372451108633 0.2672232163170837 -33.04197390208313 0 1e+308 0 -16.91893261696644 0.1336116081585419 -17.22150714596859 0.2672232163170837 -17.52842134639982 0 1e+308 0 -16.72601615358509 0.1336116081585419 -16.93917326030162 0.2672232163170837 -17.20280530636626 0 1e+308 0 -16.61986862854033 0.1336116081585419 -16.54593203440068 0.2672232163170837 -16.4210883841441 0 1e+308 0 -16.41575413665073 0.1336116081585419 -16.47320879584808 0.2672232163170837 -16.31714770229534 0 1e+308 0 -4.699924566968382 0.1336116081585419 -4.938002130742027 0.2672232163170837 -5.362296171069399 0 1e+308 0 -4.409566044328525 0.1336116081585419 -4.497082207254035 0.2672232163170837 -4.933837156394551 0 1e+308 0 -4.284648923336688 0.1336116081585419 -4.343270134541602 0.2672232163170837 -3.698988386029626 0 1e+308 0 -4.093231807182219 0.1336116081585419 -4.174237374508767 0.2672232163170837 -3.645444546858525 0 1e+308 0 -3.640613165730899 0.1336116081585419 -2.844286995973967 0.2672232163170837 -3.522028133662738 0 1e+308 0 -3.034163947826416 0.1336116081585419 -2.747221270148265 0.2672232163170837 -2.752655655532653 0 1e+308 0 -2.518076115098666 0.1336116081585419 -2.330619343688295 0.2672232163170837 -2.249525339365605 0 1e+308 0 -2.455240949056105 0.1336116081585419 -2.065103725662784 0.2672232163170837 -1.704347721411915 0 1e+308 0 -1.683063521522272 0.1336116081585419 -1.847565314100525 0.2672232163170837 -1.50095596386616 0 1e+308 0 -1.343393074062023 0.1336116081585419 -1.358614577723928 0.2672232163170837 -1.446859189383804 0 1e+308 0 -1.093933532828151 0.1336116081585419 -1.349727612010207 0.2672232163170837 -1.138752314016926 0 1e+308 0 -0.7000784181170747 0.1336116081585419 -0.9638081530482117 0.2672232163170837 -0.6415723110640599 0 1e+308 0.3663883918414581 -56.92652706209942 0.4999999999999999 -56.94952176955135 0.6336116081585418 -56.96324120484803 0 1e+308 0.3663883918414581 -56.92437355321493 0.4999999999999999 -56.94387622383156 0.6336116081585418 -56.95630066939091 0 1e+308 0.3663883918414581 -33.43794823933557 0.4999999999999999 -33.21991730173327 0.6336116081585418 -33.222285508433 0 1e+308 0.3663883918414581 -33.43404503849667 0.4999999999999999 -33.20239915731005 0.6336116081585418 -33.22083323689945 0 1e+308 0.3663883918414581 -33.12614823500986 0.4999999999999999 -33.18513516720805 0.6336116081585418 -33.13443165223915 0 1e+308 0.3663883918414581 -33.12331552999501 0.4999999999999999 -33.17323018695833 0.6336116081585418 -33.1326912121551 0 1e+308 0.3663883918414581 -33.10543873953821 0.4999999999999999 -33.11678398163081 0.6336116081585418 -33.05270062943041 0 1e+308 0.3663883918414581 -33.1024626305327 0.4999999999999999 -33.11204865668668 0.6336116081585418 -33.03842036752128 0 1e+308 0.3663883918414581 -16.96259164899352 0.4999999999999999 -17.35798828857579 0.6336116081585418 -17.67454239370019 0 1e+308 0.3663883918414581 -16.86855781550936 0.4999999999999999 -16.78799334470817 0.6336116081585418 -17.03042309714728 0 1e+308 0.3663883918414581 -16.47780806387507 0.4999999999999999 -16.57028785525167 0.6336116081585418 -16.42967003813576 0 1e+308 0.3663883918414581 -16.37739043983872 0.4999999999999999 -16.46780162184713 0.6336116081585418 -16.33689037731379 0 1e+308 0.3663883918414581 -4.604183219174116 0.4999999999999999 -4.63425315843113 0.6336116081585418 -5.065010990777968 0 1e+308 0.3663883918414581 -4.459445054379555 0.4999999999999999 -4.385419479016099 0.6336116081585418 -4.838378534874102 0 1e+308 0.3663883918414581 -4.108630456950239 0.4999999999999999 -4.160437393517136 0.6336116081585418 -3.954811037164281 0 1e+308 0.3663883918414581 -3.851085597358432 0.4999999999999999 -4.017562936373552 0.6336116081585418 -3.622890663818136 0 1e+308 0.3663883918414581 -3.48034301538952 0.4999999999999999 -3.286375920494022 0.6336116081585418 -3.6115062373334 0 1e+308 0.3663883918414581 -2.952100674026025 0.4999999999999999 -2.924966570927049 0.6336116081585418 -2.928774804037785 0 1e+308 0.3663883918414581 -2.796531018057983 0.4999999999999999 -2.914180794877728 0.6336116081585418 -2.721535628989157 0 1e+308 0.3663883918414581 -2.159545729898366 0.4999999999999999 -2.257532016825434 0.6336116081585418 -1.916856652975192 0 1e+308 0.3663883918414581 -1.896462809551311 0.4999999999999999 -2.154664279825233 0.6336116081585418 -1.730060573954452 0 1e+308 0.3663883918414581 -1.755367432656243 0.4999999999999999 -1.401146786363256 0.6336116081585418 -1.154153412809456 0 1e+308 0.3663883918414581 -1.438858498428329 0.4999999999999999 -0.9793208185127957 0.6336116081585418 -0.8354721938424916 0 1e+308 0.3663883918414581 -0.8804194127610465 0.4999999999999999 -0.4901896706640709 0.6336116081585418 -0.3729548674416012 0 1e+308 0.7327767836829162 -56.92763293272193 0.8663883918414581 -56.95237842058361 0.9999999999999999 -56.96673351379717 0 1e+308 0.7327767836829162 -56.92331394194425 0.8663883918414581 -56.94110365597409 0.9999999999999999 -56.95285897361494 0 1e+308 0.7327767836829162 -33.43325209878358 0.8663883918414581 -33.21085672739328 0.9999999999999999 -33.24889361549031 0 1e+308 0.7327767836829162 -33.42585495631253 0.8663883918414581 -33.2108355025142 0.9999999999999999 -33.24886749256223 0 1e+308 0.7327767836829162 -33.13820260575459 0.8663883918414581 -33.20599514163005 0.9999999999999999 -33.10378455953963 0 1e+308 0.7327767836829162 -33.13818791160754 0.8663883918414581 -33.18472672434279 0.9999999999999999 -33.10377285864475 0 1e+308 0.7327767836829162 -33.09669599415665 0.8663883918414581 -33.09751723370851 0.9999999999999999 -33.05994511604042 0 1e+308 0.7327767836829162 -33.09669191244914 0.8663883918414581 -33.09750770972431 0.9999999999999999 -33.0308237656097 0 1e+308 0.7327767836829162 -16.88443729042255 0.8663883918414581 -17.63756865435368 0.9999999999999999 -18.01336411811132 0 1e+308 0.7327767836829162 -16.66223022180556 0.8663883918414581 -16.69789237247085 0.9999999999999999 -16.89771290805552 0 1e+308 0.7327767836829162 -16.66102122003986 0.8663883918414581 -16.39537144989405 0.9999999999999999 -16.22933303049362 0 1e+308 0.7327767836829162 -16.4981863968104 0.8663883918414581 -16.39396951941984 0.9999999999999999 -16.22779640367145 0 1e+308 0.7327767836829162 -4.286458752448478 0.8663883918414581 -5.06610488839177 0.9999999999999999 -5.601401780908951 0 1e+308 0.7327767836829162 -4.243061493929977 0.8663883918414581 -4.752728256510244 0.9999999999999999 -5.146696570576379 0 1e+308 0.7327767836829162 -3.728323617934085 0.8663883918414581 -4.220726662526182 0.9999999999999999 -4.664453440214762 0 1e+308 0.7327767836829162 -3.726805222738808 0.8663883918414581 -3.9420227754085 0.9999999999999999 -3.655272210097349 0 1e+308 0.7327767836829162 -3.721856560548608 0.8663883918414581 -3.939648854318248 0.9999999999999999 -3.649437817376571 0 1e+308 0.7327767836829162 -3.314534260065224 0.8663883918414581 -2.836361952664422 0.9999999999999999 -2.491863661556393 0 1e+308 0.7327767836829162 -2.98395704060508 0.8663883918414581 -1.920380255015273 0.9999999999999999 -2.490546358484648 0 1e+308 0.7327767836829162 -2.378922542525014 0.8663883918414581 -1.888937229350487 0.9999999999999999 -1.842569031989326 0 1e+308 0.7327767836829162 -2.375149684212734 0.8663883918414581 -1.886220716942879 0.9999999999999999 -0.6347003482931752 0 1e+308 0.7327767836829162 -1.429400910004124 0.8663883918414581 -1.111158610651853 0.9999999999999999 -0.4180060338448506 0 1e+308 0.7327767836829162 -1.424511840743632 0.8663883918414581 -1.108971903879586 0.9999999999999999 -0.4164587945831402 0 1e+308 0.7327767836829162 -1.348015743878757 0.8663883918414581 -0.2056903031039115 0.9999999999999999 0 0 1e+308  我的计算结果  论坛看到的别人的结果 |
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cosfrist
木虫 (小有名气)
- 应助: 24 (小学生)
- 金币: 2792.4
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- 帖子: 254
- 在线: 68小时
- 虫号: 666402
- 注册: 2008-12-02
- 性别: GG
- 专业: 医学图像数据处理与分析
2楼2012-07-11 17:15:41
