VASP

(zfhou@http://) 2005 11 28

2005 12 3 4 VASP VASP email email VASP manual G.Kresse

VASP VASP

§1§2

VASP VASP

23345678

§2.1 .......................................§2.2 ......................................§3

VASP

§3.1INCAR .......................................§3.2POTCAR ......................................§3.3POSCAR ......................................

§3.4KPOINTS .....................................10§4

VASP

11

§4.1OUTCAR ......................................11§4.2CHG CHGCAR .................................13§4.3DOSCAR EIGENVAL ..............................14§4.4 .........................................14

1

§5

§5.1ENCUT............§5.2PREC.............§5.3EDIFF EDIFFG.......§5.4ISTART ICHARG......§5.5GGA VOSKOWN......§5.6ISIF...............§5.7ISMEAR SIGMA......§5.8RWIGS.............§5.9k k-mesh

14

.............................14.............................16.............................16.............................16.............................16.............................16.............................17.............................19.............................19

20

....................20....................22....................22....................23....................25....................26....................26....................28....................29....................30....................31....................31....................31....................32....................33

33

§6

§6.1 .................§6.2

§6.2.1 ...............§6.2.2 ...............§6.2.3 .........§6.3 ......................§6.4 .................§6.5 .....................§6.6 ...................§6.7 ..............§6.8 .................

§6.8.1 ...........§6.8.2slab .............§6.8.3 ..........§6.8.4 ..........

tools

§7

§7.1murn.f..........................................33§7.2gk.f pbnd.f.......................................34§7.3split vp.......................................35

§1VASP

VASP ViennaAb-initoSimulationPackage

Car-Parrinello (MD) MD

2

Vanderbilt (ultra-softVanderbiltpseudopotentials,US-PP) (projector-augmentedwavemethod,PAW)

,VASP

(RMM-DISS,blockedDavidson )

( )

(Intel Pentium Athlon CPU DEC Alpha )

VASP

( ) ( )

( , , ) ( )

( ELF )

(GW )

VASP (http://) VASP

§2VASP

VASP4.6

§2.1

VASP vasp.4.6.tar.gz vasp.4.lib.tar.gz

LAPACK BLAS(http:///)

mkl( intel fotran )

ATLAS(http:///)

LibGOTO(http://www.cs.utexas.edu/users/flame/goto/)

3

Fortran PGIfortran 4.0

(http:///)

Intel ifc(8.0 ifort,http:///software/products/compilers/flin/)

§2.2

VASP make le Linux Intelnet

google make lelinux ” PGIfortan pgf90 ATLAS VASP4.6 fortran /home/xxxx/VASPSRC Linux Redhat9.0

atlas3.6.0