vasp中文版.pdf

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vasp中文版.pdf

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m?

%?

NPACO=256APACO=164.4.25POMASS&ZVALPOMASS?

O?

z?

a.u.POMASSZVAL?

z?

df%?

lPOTCAR?

4.4.26RWIGS?

Wigner-Seitz?

3?

1partialDOSO?

7LRWIGS?

g?

4.4.27LORBITLORBIT?

6?

%?

.FALSE.0?

LORBIT?

K?

PROCAR?

PROOUT?

N?

VASP?

63?

4.4.28NELECTNELECT?

fNELECT?

I?

VASPg?

NELECT?

ldf?

f8O?

f?

)?

!

?

XJ3POSCAR?

lf?

0=lf?

NELECTnVASP?

LDA?

O?

d?

!

f?

U?

=v?

f?

4.4.29NUPDOWNNUPDOWN?

g?

e?

ONUPDOWNVASP?

1?

g?

O?

4.4.30EMIN&EMAXEMIN?

O?

DOS?

U?

EMINEMAX?

O?

DOS?

U?

EMAX?

O?

DOS?

UI?

eV171o?

VASP?

4.4.31ISMEAR&SIGMAISMEAR=5|4|3|2|1|0|NISMEARSIGMA?

m?

eVSIGMA%?

ISMEAR1SIGMA0.2ISMEARX?

(f?

-5?

Blchl?

oN?

O?

oU?

-4?

Blchl?

oN?

-3?

ISMEAR?

1?

3INCAR?

1SMEARINGS=ismear1sigma1ismear2sigma2-2f?

lINCAR?

3O?

C3INCAR?

1X?

FERWE=f1f2f3X?

1fg4zO?

KXe?

1?

FERDO=f1f2f3?

Uz?

k:

z?

U?

30?

1?

m-1?

m0pdm1.NN?

Methfessel-Paxton?

d?

U?

K3O?

oU?

DOS?

Blchl?

oN?

=ISMEAR=-5?

duvkf?

1CO?

7?

O?

NK?

7?

O?

Methfessel-Paxton?

4.4.32LREALLREAL=.FALSE.|.TRUE.|On|AutoLREAL%?

.FALSE.LREAL?

K?

3?

m?

1?

3?

m?

1.FALSE.?

K?

3?

m?

1.TRUE.?

K?

3?

m?

1On?

K?

3?

m?

1?

K?

1?

zAuto?

K?

3?

m?

1?

K?

1?

z181o?

VASP?

1?

K?

3O?

I?

O?

PijDij|jihi|nki?

KX?

3?

m?

3?

mO?

hi|nki=NFFTXrhi|rihrnki=NFFTXri(r)nk(r)=XGhi|k+Gihk+G|nki=XGi(k+G)CGnk4.4.33GGAGGA=PW|PB|LM|91|PE|RPGGA%?

LDA?

)?

1GGAO?

O?

PBPerdew-BeckePWPerdew-Wang86LMLangreth-Mehl-Hu91Perdew-Wang91PEPerdew-Burke-ErnzerhofRPrevisedPerdew-Burke-Ernzerhof4.4.34VOSKOWNVOSKOWN=0|1VOSKOWN%?

0VOSKOWN?

VoskoWilkhe?

Nusair/“1?

0?

IO?

VoskoWilkhe?

Nusair/

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