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[ÇóÖú] siesta ÓÐêPxcrysden×÷ˆDÒ»†–

???????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?|?????]??

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Specify  SystemLabel (or 'siesta' if none):   Error opening file H^@^@^@U??6?^E?a??6?^E@U??6?^E@U?XV as old formatted

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?????????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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sunyang1988: ½ð±Ò+1, лл½»Á÷ 2013-03-07 09:52:54
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