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[求助]
siesta自洽完成以后无法输出PDOS。
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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！  捕获.JPG |
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