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虫号: 4501243
注册: 2016-03-14
性别: GG
专业: 凝聚态物性I:结构、力学和

[求助] siesta自洽完成以后无法输出PDOS。

确认体系已经收敛，并且已经输出了Bands，但是最后输出PDOS的时候卡住了。窗口提示"segmentation faults",out文件末尾提示如下
另贴fdf文件：
SystemName       WSe2monalayer
SystemLabel       WSe2monalayer

LatticeConstant          1.00 Ang

%block LatticeVectors
   1.641000    -2.842295    0.000000
   1.641000    2.842295    0.000000
   0.000000    0.000000    14.000000
%endblock LatticeVectors

NumberOfSpecies       2
NumberOfAtoms       3

%block ChemicalSpeciesLabel
  1  34  Se
  2  74  W
%endblock ChemicalSpeciesLabel

AtomicCoordinatesFormat Ang

%block AtomicCoordinatesAndAtomicSpecies
   1.6410000    0.9474318    3.2400000    2
   1.6410000    -0.9474318    1.5694560    1
   1.6410000    -0.9474318    4.9105440    1
%endblock AtomicCoordinatesAndAtomicSpecies

PAO.BasisSize DZP
PAO.EnergyShift  150 meV
PAO.SplitNorm 0.15
ElectronicTemperature  300 K
MeshCutoff          350 Ry
kgrid_cutoff       40 Ang
xc.functional       GGA          # Exchange-correlation functional
xc.authors          PBE
SpinPolarized  yes
SolutionMethod Diagon

DM.MixSCF1 T
MaxSCFIterations    100          # Maximum number of SCF iter
DM.MixingWeight    0.2       # New DM amount for next SCF cycle
DM.Tolerance       1.d-5       # Tolerance in maximum difference
DM.UseSaveDM       true       # to use continuation files
DM.NumberPulay       5
Diag.DivideAndConquer  no
Diag.ParallelOverK    no

#MD.FinalTimeStep 1
MD.TypeOfRun CG
MD.NumCGsteps    50
MD.UseSaveXV    .true.
MD.VariableCell .true.

WriteMullikenPop             1
WriteBands                   .false.
SaveRho                      .true.
SaveDeltaRho                   .true.
SaveHS                         .true.
SaveElectrostaticPotential    True
SaveTotalPotential             .true.
WriteCoorXmol                .true.
WriteMDXmol                   .true.
WriteMDhistory                .true.
WriteEigenvalues             yes
SaveIonicCharge                yes
SaveTotalCharge                yes
LocalDensityOfStates          .true.

%block BandLines
1 0.0000  0.0000  0.0000 \gamma
300 -0.333333  0.666667  0.0000 K
300  0.0000  0.5000  0.0000 M
300  0.0000  0.0000  0.0000 \Gamma
%endblock BandLines

%block ProjectedDensityOfStates
-10 5 0.03 301 eV
%endblock ProjectedDensityOfStates
诚心求助！愿各位高手赐教！

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