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cosfrist

木虫 (小有名气)

应助: 24 (小学生)
金币: 2792.4
红花: 6
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

[求助] 求助:CASTEP算TiO2的bandstructure

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

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