24小时热门版块排行榜

返回列表

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

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

[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