u
....................................................................................................
i
1 VASP ............................................................................
1
2 VASP ............................................................................
2
2.1 Origin2000 ...................................................................
2
2.1.1 ..............................................................................
2
2.1.2 ..............................................................................
2
2.2 Linux Beowolf .......................................................
3
2.2.1 ..............................................................................
3
2.2.2 ..............................................................................
4
2.3 pre-compiler flags .........................................................................
4
2.4 BLASVASP .................................................
5
2.5 FFT ......................................................................
6
3 VASP ............................................................................
7
4 VASP .....................................................................
8
4.1 KPOINTS ...........................................................................
8
4.1.1 K ........................................................................
8
4.1.2 K ........................................................................
9
4.1.3 Line “...............................................................................
9
4.2 POSCAR ............................................................................ 10
4.3 POTCAR ............................................................................ 11
4.4 INCAR ............................................................................... 11
4.4.1
SYSTEM ............................................................................... 11
4.4.2 NWRITE................................................................................ 11
4.4.3 ENCUT ................................................................................. 12
PREC .................................................................................... 12
4.4.4
4.4.5
ISPIN .................................................................................... 12
4.4.6 MAGMOM............................................................................. 12
ISTART ................................................................................. 12
4.4.7
4.4.8
ICHARG................................................................................ 13
4.4.9
INIWAV................................................................................. 13
4.4.10 NELM,NELMIN& NELMDL.................................................... 13
4.4.11 EDIFF ................................................................................... 14
4.4.12 EDIFFG ................................................................................. 14
4.4.13 NSW ..................................................................................... 14
4.4.14 NBLOCK & KBLOCK ............................................................. 14
4.4.15 IBRION& NFREE ................................................................... 14
4.4.16 POTIM .................................................................................. 14
4.4.17 ISIF ...................................................................................... 15
4.4.18 PSTRESS ............................................................................... 15
∼ i ∼
4.4.19 IWAVPAR .............................................................................. 15
4.4.20 ISYM& PRECSYM ................................................................. 16
4.4.21 LCORR ................................................................................. 16
4.4.22 TEBEG& TEEND.................................................................... 16
4.4.23 SMASS.................................................................................. 16
4.4.24 NPACO& APACO.................................................................... 17
4.4.25 POMASS& ZVAL.................................................................... 17
4.4.26 RWIGS .................................................................................. 17
4.4.27 LORBIT ................................................................................ 17
4.4.28 NELECT................................................................................ 17
4.4.29 NUPDOWN............................................................................ 17
4.4.30 EMIN& EMAX ....................................................................... 17
4.4.31 ISMEAR & SIGMA ................................................................ 18
4.4.32 LREAL.................................................................................. 18
4.4.33 GGA ..................................................................................... 19
4.4.34 VOSKOWN ........................................................................... 19
4.4.35 DIPOL................................................................................... 19
4.4.36 ALGO ................................................................................... 19
4.4.37 IALGO& LDIAG..................................................................... 20
4.4.38 NSIM .................................................................................... 21
4.4.39 •Œ .............................................................................. 21
4.4.40 WEIMIN,EBREAK & DEPER ................................................... 21
4.4.41 TIME .................................................................................... 21
4.4.42 LWAVE& LCHARG................................................................. 22
4.4.43 LVTOT .................................................................................. 22
4.4.44 LELF .................................................................................... 22
4.4.45 NPAR& LPLANE .................................................................... 22
4.4.46 LPARD,IBAND,EINT, NBMOD,KPUSE,LSEPB & LSEPK ............ 22
4.4.47 STM ..................................................................................... 23
4.4.48 NBANDS ............................................................................... 23
4.5 STOPCAR ........................................................................... 23
4.6 DENSU ............................................................................... 24
5 VASP ..................................................................... 25
5.1 CHG/CHGCAR ........................................................................... 25
5.2 EIGENVALUE ............................................................................ 25
6 VASP ........................................................... 26
6.1 Œ ..................................................................... 26
6.2 ................................................................................... 27
6.3 ................................................................................... 27
6.4 fl.............................................................. 28
6.5 STM ..................................................................... 28
6.6 ................................................................. 29
6.7 ¨z w..................................... 29
∼ ii ∼
6.8 fl ............................................................................ 29
7 ................................................................... 30
7.1 VASPViewer................................................................................ 30
7.2 vaspchg ...................................................................................... 30
7.3 vaspxyz ...................................................................................... 30
7.4 surf............................................................................................ 30
.................................................................................................... 31
2.3 .
.
.
6.1 VASP…Œ Œim ib
.
nkkisp .
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
5
. 28
∼ iii ∼
VASP
VASP
VASP vasp.4.X.X.tar.gz
vasp.4.lib.tar.gz
gunzip vasp.4.4.5.tar.gz
tar -xf vasp.4.4.5.tar
gunzip vasp.4.lib.tar.gz
tar -xf vasp.4.lib.tar
vasp.4.4 vasp.4.lib
2.1 Origin2000
2.1.1
vasp.4.lib
ln -s makefile.sgi Makfile
make
vasp.4.4
ln -s makefile.sgi Makefile
make
sphpro.f360
IF (LOVERL.AND.FALSE.) THEN
IF (LOVERL.AND..FALSE.) THEN
2.1.2
vasp.4.lib
ln -s makefile.sgi Makfile
make
∼ 2 ∼
VASP
vasp.4.4MPICH1(/disk4/local/mpich/include/)mpif.h
VASP convert § z FORTRAN 90
“
cp /disk4/local/mpich/include/mpif.h .
./convert mpif.h
makefile.sgi makefile.mpi ,
ln -s makefile.mpi Makefile
6Makefilempi
#----------------------------------------------------------
#MPI VERSION
#----------------------------------------------------------
= /usr/lib/cc -P -DNGZhalf -Dkind8 \
-DMPI -DCACHE_SIZE=4000 -Dpro_loop $*.F ;\
mv $*.i $*.f
= -L../vasp.4.lib -lmpi -ldmy -lblas
\
../vasp.4.lib/linpack_double.o
\
../vasp.4.lib/lapack_double.o -lblas -lmpi
= fftmpi.o fftmpi_map.o fft3dlib.o
#CPP
#
#
#LIB
#
#
#FFT3D
2
vaspm Makefilevasp vaspmpi
VASPvaspmpi
2.2 Linux Beowolf
2.2.1
vasp.4.lib
ln -s makefile.linux_pg Makfile
make
1MPICH Origin2000 MPICH 1.2.1
mpich-1.2.1.tar.gz MPICH
/disk4/local/mpich
gunzip mpich-1.2.1.tar.gz
tar xf mpich-1.2.1.tar
cd mpich-1.2.1
./configure -prefix=/disk4/local/mpich
make
2mpi mpi
LIB-lmpi -L[mpi] -lmpi
∼ 3 ∼
VASP
vasp.4.4
ln -s makefile.linux_pg Makefile
6MakefileLIB
LIB
= -L../vasp.4.lib -ldmy ../vasp.4.lib/linpack_double.o \
../vasp.4.lib/lapack_double.o \
-L/home/users/crsu/LAPACK /home/users/crsu/LAPACK/blas_LINUX.a
cpp Œ -DNOZTRMM -DCACHE_SIZE=1000
-DCACHE_SIZE=16000Makefile
make
“\\”
cpp sphpro.fIF (LOVERL.AND.FALSE.) THEN
IF (LOVERL.AND..FALSE.) THEN
2.2.2
VASP LAM/MPI †/usr/local/lamMakefile
LAM/MPI vasp.4.4 cp makefile.linux_pg make-
file.liunux_pg_mpi ln -s makefile.linux_pg_mpi Makefile 6Makefile MPI
Origin2000 LIB
LIB
= -L../vasp.4.lib -ldmy
../vasp.4.lib/linpack_double.o \
-L/home/users/crsu/SCALAPACK \
/home/users/crsu/SCALAPACK/scalapack_LINUX.a \
../vasp.4.lib/lapack_double.o \
-L/home/users/crsu/LAPACK /home/users/crsu/LAPACK/blas_LINUX.a
cpp -DNOZTRMM -DSCALAPACK -DCACHE_SIZE=1000 -
DCACHE_SIZE=16000 VASPVASPMPIMakefile
make cpp
“\\”
2.3 MakefilecppŒ(pre-compiler flags)
VASP cpp z • FORTRAN
ŒVASPØ
single_BLAS
vector
essl
NGXhalf
NGZhalf
BLAS/LAPACK
z
DSYGV essl
X
•
Z
•
∼ 4 ∼
VASP
ZTRMM
wNGXhalf
wNGZhalf
NOZTRMM
REAL_to_DBLE REAL(X) DBLE(X)
Debug
noSTOPCAR
F90_T3D
MPI
MPI_CHAIN
scaLAPACK
T3D_SMA
OUTCAR
STOPCAR
T3D
nudged chain
scaLAPACK
T3D shmem
MPI
CACHEFFT
MY_TINY
CACHE_SIZE
CACHE
DCACHE_SIZE=32768
IBM
DCACHE_SIZE=8000
T3D
DEC ev5 DCACHE_SIZE=8000
LINUX DCACHE_SIZE=16000
2.4 BLASVASP
VASP FFT
BLAS (Basic Linear Algebra Subprograms) BLAS
z VASP Ø Origin2000 BLAS
zVASPØ dgemmtest
ffttest LINUX BLAS z BLAS Level
3 LINUX
BLASLINUXRed Hat6.2 BLASNETLIB BLAS„
LAPACKPentium III zBLAShttp://www.cs.utk.edu/
~ghenry/hidden/gemmiiibeta/dgemm.html
Origin2000
Linux Beowolf
Red Hat BLAS NETLIB BLAS PIII OPT BLAS
Lincom-TPP
Matrix-Vector
FFT
Bench.Hg
27.6 s
36.8 s
21.9 s
56.3 s
36.9 s
20.2 s
41.2 s
26.0 s
20.0 s
1153.674 s
3010.790 s
2.3:
14.1 s
38.7 s
19.9 s
1300.320 s
∼ 5 ∼