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skydark

木虫 (正式写手)

1ST强帖: 1
应助: 44 (小学生)
金币: 3652.2
散金: 30
红花: 6
帖子: 302
在线: 249.8小时
虫号: 1927082
注册: 2012-08-06
性别: GG
专业: 凝聚态物性 II ：电子结构

[求助] siesta 有關xcrysden作圖一問

???????D??xcrysden??siesta????????????????
???u?????????? ????siesta??fdf?n???e?^????SaveTotalCharge .true.
???????selfconsistent???  ???.TOCH ?? .RHO?n??
????rho2xsf???D?n?????.TOCH ?? .RHO?D??.xsf?n??
???????xcrysden?_??xsf?n??

???????n?????_?? xcrysden?@?????????????? ??N???]??  ?????????N?????????????  ??N?|?????]??

???????linux??terminal??vim??????.xsf?n???????_
?l?F?e?^??ж?????:
Specify  SystemLabel (or 'siesta' if none): Error opening file H^@^@^@U??6?^E?a??6?^E@U??6?^E@U?XV as old formatted

???????? ????????e???e???  ??????N????????????шD?????????

?????????fdf input?n??:

SystemName  Fe
SystemLabel Fe

NumberOfSpecies 1
%block ChemicalSpeciesLabel
  1  26 Fe
%endblock ChemicalSpeciesLabel

UserBasis True

# K-points

%block kgrid_Monkhorst_Pack
20 0    0    0.0
0 20 0    0.0
0 0    20 0.0
%endblock kgrid_Monkhorst_Pack

%block ProjectedDensityOfStates
-10.00 10.00 0.200 1000 eV
%endblock ProjectedDensityOfStates

%block BandLines
1  0.000 0.000  0.000 \Gamma
30 0.500 -0.500 0.500 H
30 0.000 0.000  0.500 N
30 0.250 0.250  0.250 P
30 0.000 0.000  0.000 \Gamma
30 0.000 0.000  0.500 N
%endblock BandLines

# UNIT CELL AND ATOMIC POSITIONS

# UNIT CELL
LatticeConstant    2.87 Ang
%block LatticeVectors
-0.50000000 0.5000000000 0.500000000
0.50000000 -0.5000000000 0.500000000
0.50000000    0.5000000000 -0.500000000
%endblock LatticeVectors

# Atomic coordinates
NumberOfAtoms 1
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
0                   0             0          1
%endblock AtomicCoordinatesAndAtomicSpecies

# General variables

ElectronicTemperature  50 K
MeshCutoff          40. Ry  # 350. Ry
xc.functional          LDA       # Exchange-correlation functional
#xc.authors             PBE
SpinPolarized .true.
SolutionMethod diagon

# MD variables

MD.TypeOfRun       CG
MD.VariableCell .false.
MD.NumCGsteps    1000
MD.MaxCGDispl    0.05 Ang
MD.MaxForceTol    0.02 eV/Ang
DM.NumberPulay    3
DM.MixingWeight    0.05
DM.Tolerance       1.d-5
MaxSCFIterations 1000

# Output variables

WriteMullikenPop             1
WriteKBands                   .true.
WriteBands                   .true.
SaveRho                      .true.
SaveDeltaRho                   .true.
SaveHS                         .true.
SaveElectrostaticPotential    True
SaveTotalPotential             True
WriteCoorXmol                .true.
WriteMDXmol                   .true.
WriteMDhistory                .false.
WriteEigenvalues             .true.
COOP.Write                   .true.
SaveTotalCharge                .true.

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