| 查看: 2542 | 回复: 6 | |||
tsh8167木虫 (小有名气)
|
[求助]
Transiesta/TBTrans计算8ZGNR的透射系数不正确
|
|
我正在用transiesta计算8ZGNR的电子透射系数，但结果很不理想，特来求助各位大侠。 我计算的8ZGNR是用VASP优化好，再导到transiesta里进行电学性质的计算的。transiesta里计算的时候，固定自旋为反铁磁(基态)，即上边缘为自旋向上，下边缘为自旋向下。以下是我用ATK和Transiesta得到的8ZGNR的能带和透射系数对比：  之前我用Transiesta/TBTrans计算4ZGNR的时候，就没出现过这样的问题，如下：  后来我试着用Siesta优化8ZGNR，再计算电子透射系数，得到的结果跟之前的一样。我也仔细检查过我的输入文件，没发现哪里出问题了，很纠结。以下是我的散射区的fdf文件内容： ystemName scat.fast SystemLabel scat.fast ================================================== ================================================== # SPECIES AND BASIS # Number of species NumberOfSpecies 2 %block ChemicalSpeciesLabel 1 6 C 2 1 H %endblock ChemicalSpeciesLabel PAO.BasisSize SZP PAO.EnergyShift 0.01 Ry ================================================== ================================================== # K-points %block kgrid_Monkhorst_Pack 1 0 0 0.0 0 1 0 0.0 0 0 100 0.0 %endblock kgrid_Monkhorst_Pack ================================================== ================================================== # UNIT CELL AND ATOMIC POSITIONS # UNIT CELL LatticeConstant 1 Ang %block LatticeVectors 31.447 0.000000 0.0000 0.000000 16 0.000000 0.0000 0.000000 14.6721214568403031 %endblock LatticeVectors #%block LatticeParameters # 39.3063 30 12.305 90 90 90 #%endblock LatticeParameters # Atomic coordinates NumberOfAtoms 108 AtomicCoordinatesFormat Ang %block AtomicCoordinatesAndAtomicSpecies 25.54992875 8.00000000 0.08737986 1 11.34539922 8.00000000 0.08739615 1 24.11596647 8.00000000 0.08751703 1 12.77933874 8.00000000 0.08754276 1 21.28329737 8.00000000 0.08765518 1 15.61196043 8.00000000 0.08767928 1 19.86434312 8.00000000 0.08773778 1 17.03091672 8.00000000 0.08774681 1 23.41193042 8.00000000 1.30993915 1 13.48334082 8.00000000 1.30996740 1 21.99017655 8.00000000 1.31005845 1 14.90507388 8.00000000 1.31008956 1 19.15680060 8.00000000 1.31032559 1 17.73847055 8.00000000 1.31032827 1 10.66743519 8.00000000 1.31042762 1 26.22788040 8.00000000 1.31043263 1 9.56814788 8.00000000 1.31249186 2 27.32718692 8.00000000 1.31256408 2 21.28335450 8.00000000 2.53282729 1 24.11492223 8.00000000 2.53283214 1 25.54867389 8.00000000 2.53283434 1 11.34661250 8.00000000 2.53283795 1 12.78035120 8.00000000 2.53285223 1 15.61190095 8.00000000 2.53285822 1 19.86438132 8.00000000 2.53290624 1 17.03087465 8.00000000 2.53290876 1 19.15679420 8.00000000 3.75560296 1 17.73846593 8.00000000 3.75560452 1 23.41132533 8.00000000 3.75560482 1 26.22706464 8.00000000 3.75560520 1 10.66823389 8.00000000 3.75560592 1 13.48392710 8.00000000 3.75562665 1 21.98970743 8.00000000 3.75563808 1 14.90553101 8.00000000 3.75567042 1 9.56891443 8.00000000 3.75598461 2 27.32640662 8.00000000 3.75602090 2 19.86413072 8.00000000 4.97828210 1 17.03111508 8.00000000 4.97828482 1 21.28289317 8.00000000 4.97828926 1 25.54863404 8.00000000 4.97830032 1 11.34664044 8.00000000 4.97831034 1 24.11487321 8.00000000 4.97831042 1 15.61235542 8.00000000 4.97831750 1 12.78039351 8.00000000 4.97833379 1 26.22752354 8.00000000 6.20092941 1 10.66776309 8.00000000 6.20093947 1 27.32704752 8.00000000 6.20096252 2 9.56825679 8.00000000 6.20096652 2 19.15669870 8.00000000 6.20098314 1 17.73855713 8.00000000 6.20098970 1 23.41120129 8.00000000 6.20102264 1 13.48404358 8.00000000 6.20104871 1 21.98944141 8.00000000 6.20104895 1 14.90579085 8.00000000 6.20107895 1 24.11489314 8.00000000 7.42363798 1 25.54888514 8.00000000 7.42365328 1 12.78036835 8.00000000 7.42366706 1 11.34638102 8.00000000 7.42367160 1 21.28274696 8.00000000 7.42370868 1 15.61249946 8.00000000 7.42373121 1 19.86387815 8.00000000 7.42382243 1 17.03136937 8.00000000 7.42383630 1 23.41118046 8.00000000 8.64630386 1 13.48406186 8.00000000 8.64633335 1 27.32677499 8.00000000 8.64636754 2 9.56853785 8.00000000 8.64641099 2 21.98952448 8.00000000 8.64641475 1 26.22739557 8.00000000 8.64642892 1 14.90570630 8.00000000 8.64643956 1 10.66789465 8.00000000 8.64645788 1 19.15668166 8.00000000 8.64667207 1 17.73857590 8.00000000 8.64668194 1 24.11473582 8.00000000 9.86895822 1 25.54850686 8.00000000 9.86896754 1 12.78053100 8.00000000 9.86899409 1 11.34676483 8.00000000 9.86899912 1 21.28298054 8.00000000 9.86916683 1 15.61226723 8.00000000 9.86918551 1 19.86417942 8.00000000 9.86929807 1 17.03106848 8.00000000 9.86932019 1 27.32624002 8.00000000 11.09156248 2 9.56907233 8.00000000 11.09163015 2 26.22694208 8.00000000 11.09168453 1 10.66834976 8.00000000 11.09171634 1 23.41133765 8.00000000 11.09172315 1 13.48391155 8.00000000 11.09175659 1 21.98971027 8.00000000 11.09185368 1 14.90552638 8.00000000 11.09187990 1 19.15683339 8.00000000 11.09205908 1 17.73843172 8.00000000 11.09206818 1 25.54861810 8.00000000 12.31438261 1 11.34666240 8.00000000 12.31441152 1 24.11495806 8.00000000 12.31446905 1 12.78031022 8.00000000 12.31449980 1 19.86442169 8.00000000 12.31471670 1 17.03083737 8.00000000 12.31473816 1 21.28338121 8.00000000 12.31476269 1 15.61187680 8.00000000 12.31478205 1 27.32747399 8.00000000 13.51978420 2 9.56785841 8.00000000 13.53488109 2 26.22806722 8.00000000 13.53652016 1 10.66724793 8.00000000 13.53655525 1 23.41190762 8.00000000 13.53726870 1 19.15681140 8.00000000 13.53729045 1 13.48335749 8.00000000 13.53729058 1 17.73846125 8.00000000 13.53729719 1 21.99019515 8.00000000 13.53732545 1 14.90505369 8.00000000 13.53734999 1 %endblock AtomicCoordinatesAndAtomicSpecies ================================================== ================================================== # General variables ElectronicTemperature 300 K MeshCutoff 150. Ry xc.functional LDA # Exchange-correlation functional xc.authors CA SpinPolarized T SolutionMethod Transiesta ================================================== ================================================== # SCF variables PAO.EnergyShift 0.01 Ry PAO.SoftInnerRadius 0.8 MaxSCFIterations 300 # Maximum number of SCF iter DM.MixingWeight 0.1 # New DM amount for next SCF cycle DM.Tolerance 1.d-4 # Tolerance in maximum difference DM.UseSaveDM F # to use continuation files DM.NumberPulay 5 Diag.DivideAndConquer no Diag.ParallelOverK yes %block DM.InitSpin 1 + 2 - 15 - 16 + 21 + 22 - 30 + 31 - 40 + 41 - 45 + 46 - 56 + 58 - 68 + 70 - 74 + 76 - 83 + 84 - 91 + 92 - 101 + 102 - %endblock DM.InitSpin ================================================== ================================================== # MD variables MD.FinalTimeStep 1 MD.TypeOfRun CG MD.NumCGsteps 000 #MD.UseSaveXV .true. ================================================== ================================================== # Output variables WriteMullikenPop 3 WriteBands .false. SaveRho .false. SaveDeltaRho .false. SaveHS T SaveElectrostaticPotential True SaveTotalPotential no WriteCoorXmol .true. WriteMDXmol .true. WriteMDhistory .false. WriteEigenvalues yes ================================================== ================================================== # Transiesta information # GF OPTIONS TS.ComplexContour.Emin -25 ev TS.ComplexContour.NPoles 04 TS.ComplexContour.NCircle 30 TS.ComplexContour.NLine 10 TS.BiasContour.Eta 0.01 ev # BIAS OPTIONS TS.biasContour.NumPoints 00 # TS OPTIONS TS.Voltage 0.000000 eV # TBT OPTIONS TS.TBT.Emin -2.0 eV TS.TBT.Emax +2.0 eV TS.TBT.NPoints 401 TS.TBT.NEigen 3 # Write hamiltonian TS.SaveHS .true. # LEFT ELECTRODE TS.HSFileLeft ./elec.fast.TSHS TS.ReplicateA1Left 1 TS.ReplicateA2Left 1 TS.NumUsedAtomsLeft 36 TS.BufferAtomsLeft 0 # RIGHT ELECTRODE TS.HSFileRight ./elec.fast.TSHS TS.ReplicateA1Right 1 TS.ReplicateA2Right 1 TS.NumUsedAtomsRight 36 TS.BufferAtomsRight 0 请大侠帮我分析分析可能的问题在哪里？ |
回复此楼» 收录本帖的淘帖专辑推荐
 atk&transiesta |
» 猜你喜欢
基金申报
已经有5人回复
-
基金委咋了？2026年的指南还没有出来？
已经有7人回复
-
国自然申请面上模板最新2026版出了吗？
已经有17人回复
-
纳米粒子粒径的测量
已经有8人回复
-
疑惑？
已经有5人回复
-
计算机、0854电子信息（085401-058412）调剂
已经有5人回复
-
Materials Today Chemistry审稿周期
已经有5人回复
-
溴的反应液脱色
已经有7人回复
-
推荐一本书
已经有12人回复
-
常年博士招收(双一流，工科)
已经有4人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 【求助】transiesta和tbtrans中的电压有什么不同
已经有5人回复
tsh8167
木虫 (小有名气)
- 应助: 3 (幼儿园)
- 金币: 3343.3
- 散金: 145
- 红花: 1
- 帖子: 107
- 在线: 233.3小时
- 虫号: 787809
- 注册: 2009-06-05
- 性别: GG
- 专业: 凝聚态物性I:结构、力学和
2楼2013-03-14 15:03:35
icdmse
铜虫 (正式写手)
- 应助: 4 (幼儿园)
- 金币: 228.4
- 散金: 100
- 帖子: 321
- 在线: 42.5小时
- 虫号: 2305332
- 注册: 2013-02-27
- 专业: 计算数学与科学工程计算
3楼2013-03-15 02:02:47
 |
4楼2013-03-16 14:34:12
willy123
铜虫 (初入文坛)
- 应助: 2 (幼儿园)
- 金币: 10.1
- 散金: 35
- 帖子: 27
- 在线: 41小时
- 虫号: 735507
- 注册: 2009-03-30
- 性别: GG
- 专业: 理论和计算化学
5楼2013-03-22 10:09:30
lisi2007
新虫 (小有名气)
- 应助: 0 (幼儿园)
- 金币: 2369.4
- 散金: 166
- 红花: 4
- 帖子: 110
- 在线: 33小时
- 虫号: 1300779
- 注册: 2011-05-20
- 专业: 环境化工
6楼2013-12-23 13:15:25
M201470141
新虫 (初入文坛)
- 应助: 0 (幼儿园)
- 金币: 131.8
- 帖子: 11
- 在线: 234小时
- 虫号: 3504866
- 注册: 2014-10-28
- 专业: 凝聚态物性I:结构、力学和
7楼2015-09-22 21:18:36