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skydark木蟲 (正式寫手)
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[求助]
siesta 有關(guān)xcrysden作圖一問
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???????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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guo服diyi
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4樓2017-03-09 16:06:11
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