vasp中文版.pdf

vasp中文版.pdf

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SC?

J?

u?

nX?

nc?

888.i11?

VASP?

.112?

VASP?

SC.22.13Origin2000?

SC.22.1.1G1?

.22.1.21?

.22.23LinuxBeowolf?

SC.32.2.1G1?

.32.2.21?

.42.3pre-compilerflags.42.4?

BLASVASP$1?

K?

.52.5?

FFT?

K?

.613?

VASP?

$1.714?

VASP?

.84.1KPOINTS?

.84.1.1K:

?

）.84.1.2K:

g?

）.94.1.3Line?

“.94.2POSCAR?

.104.3POTCAR?

.114.4INCAR?

.114.4.1SYSTEM.114.4.2NWRITE.114.4.3ENCUT.124.4.4PREC.124.4.5ISPIN.124.4.6MAGMOM.124.4.7ISTART.124.4.8ICHARG.134.4.9INIWAV.134.4.10NELM,NELMIN&NELMDL.134.4.11EDIFF.144.4.12EDIFFG.144.4.13NSW.144.4.14NBLOCK&KBLOCK.144.4.15IBRION&NFREE.144.4.16POTIM.144.4.17ISIF.154.4.18PSTRESS.15i84.4.19IWAVPAR.154.4.20ISYM&PRECSYM.164.4.21LCORR.164.4.22TEBEG&TEEND.164.4.23SMASS.164.4.24NPACO&APACO.174.4.25POMASS&ZVAL.174.4.26RWIGS.174.4.27LORBIT.174.4.28NELECT.174.4.29NUPDOWN.174.4.30EMIN&EMAX.174.4.31ISMEAR&SIGMA.184.4.32LREAL.184.4.33GGA.194.4.34VOSKOWN.194.4.35DIPOL.194.4.36ALGO.194.4.37IALGO&LDIAG.204.4.38NSIM.214.4.39?

.214.4.40WEIMIN,EBREAK&DEPER.214.4.41TIME.214.4.42LWAVE&LCHARG.224.4.43LVTOT.224.4.44LELF.224.4.45NPAR&LPLANE.224.4.46LPARD,IBAND,EINT,NBMOD,KPUSE,LSEPB&LSEPK.224.4.47STM.234.4.48NBANDS.234.5STOPCAR?

.234.6DENSU?

.2415?

VASP?

.255.1CHG/CHGCAR.255.2EIGENVALUE.2516?

VASP?

O?

;K?

f.266.11O?

.266.2（?

.276.3U?

O?

.276.4LO?

A5?

flK.286.5?

STM?

.286.6O?

No?

.296.7NoU?

NCz?

1wNo?

.29iiL?

6.8g?

flK.2917?

9?

.307.1VASPViewer.307.2vaspchg.307.3vaspxyz.307.4surf.30?

.31LLL?

2.33?

（J.56.1VASP?

im?

C?

ibU?

C?

nkk:

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C?

ispg?

C?

.28iii1?

VASP?

SC1?

VASP?

SCVASPS?

）?

S?

O?

vasp.4.X.X.tar.gz?

vasp.4.lib.tar.gze?

-?

1）?

gunzipvasp.4.4.5.tar.gztar-xfvasp.4.4.5.targunzipvasp.4.lib.tar.gztar-xfvasp.4.lib.tar?

O?

）vasp.4.4?

vasp.4.lib82.13Origin2000?

SC2.1.1G1?

vasp.4.lib8?

1Xe?

ln-smakefile.sgiMakfilemake?

vasp.4.48?

1Xe?

ln-smakefile.sgiMakefilemake?

U3?

sphpro.f?

I?

T?

3601?

e?

IF（LOVERL.AND.FALSE.）THEN?

U?

IF（LOVERL.AND.FALSE.）THEN?

2.1.21?

vasp.4.lib8?

1Xe?

ln-smakefile.sgiMakfilemake21?

VASP?

SC?

vasp.4.4k?

MPICH81（/disk4/local/mpich/include/）e?

mpif.h?

c8VASP?

convert?

=z?

FORTRAN90?

“=?

cp/disk4/local/mpich/include/mpif.h./convertmpif.h?

makefile.sgi?

makefile.mpi,ln-smakefile.mpiMakefile?

6Makefile?

mpi?

#-#MPIVERSION#-#CPP=/usr/lib/cc-P-DNGZhalf-Dkind8#-DMPI-DCACHE_SIZE=4000-Dpro_loop$*.F;#mv$*.i$*.f#LIB=-L./vasp.4.lib-lmpi-ldmy-lblas#./vasp.4.lib/linpack_double.o#./vasp.4.lib/lapack_double.o-lblas-lmpi#FFT3D=fftmpi.offtmpi_map.offt3dlib.o?

c?

K2?

G1?

vaspm5?

MakefilevaspU?

vaspmpi=1?

VASP?

1?

vaspmpi2.23LinuxBeowolf?

SC2.2.1G1?

vasp.4.lib8?

1Xe?

ln-smakefile.linux_pgMakfilemake1MPICH?

SC3Origin2000?

MPICH?

1.2.1SC?

IUe?

-?

1?

e1?

mpich-1.2.1.tar.gz?

3?

8X?

MPICHSC?

/disk4/local/mpich8egunzipmpich-1.2.1.tar.gztarxfmpich-1.2.1.tarcdmpich-1.2.1./configure-prefix=/disk4/local/mpichmake2?

mpi?

vkSC3X?

%?

8e7L?

;?

G1?

NGZhalf?

Z?

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1?

41?

VASP?

SCwNGXhalfwNGZhalfNOZTRMM?

ZTRMMREAL_to_DBLErREAL（X）CDBLE（X）Debug3OUTCAR?

$1&EnoSTOPCAR?

STOPCAR?

F90_T3D?

T3D?

MPI?

1?

MPI_CHAIN|nudgedchain?

G1?

scaLAPACKscaLAPACKT3D_SMA3T3D?

shmem?

1&?

MPIMY_TINY?

p?

CACHE_SIZE?

CACHE?

K?

FFT?

CACHE?

X?

ke?

f?

IBMDCACHE_SIZE=32768T3DDCACHE_SIZE=8000DECev5DCACHE_SIZE=8000LINUXDCACHE_SIZE=160002.4?

BLASVASP$1?

K?

VASP?

9?

n?

$?

FFT?

c?

BLAS（BasicLinearAlgebraSubprograms）kdBLASzVASP?

5Uk?

K?

Origin2000?

BLAS?

X?

g?

z?

d?

VASP$1?

5Up?

dgemmtest?

ffttest5?

LINUX?

BLASz?

c?

BLASLevel3?

=?

9?

$?

3LINUX?

n?

BLASLINUXRedHat6.2g?

BLASNETLIB?

BLAS3LAPACK?

PentiumIIIz?

BLASlhttp:

/www.cs.utk.edu/ghenry/hidden/gemmiiibeta/dgemm.htmle1?

1?

（JXeL?

Origin2000LinuxBeowolfRedHatBLASNETLIBBLASPIIIOPTBLASLincom-TPP27.6s56.3s41.2s14.1sMatrix-Vector36.8s36.9s26.0s38.7sFFT21.9s20.2s20.0s19.9sBench.Hg1153.674s3010.790s1300.320sL2.3:

3?

（J51?

VASP?

SCGoto?

BLAShttp:

/www.cs.utexas.edu/users/kgoto/signup_first.html2.5?

FFT?

K?

61n?

VASP?

$11n?

VASP?

$1?

VASP?

1?

8?

r?

$1G1?

VASP?

I3?

8vvasp?

vasp?

4?

=?

1Xe-?

vasp&look&$11?

VASPL?

vaspmpi?

8e?

1Xe-?

mpirun-npNvaspmpi&look&?

N?

CPU57L?

vaspmpi?

4?

K3?

NetTerm?

ycoredump3LINUXcluster1?

G1S?

$1?

3$11?

VASP?

I?

klamd?

CPU?

lamboot-vlamrootlamroot?

uCPU&E?

Xnfs1nfs2nfs3nfs30?

elam?

fi?

X?

XJvk?

e?

lam?

/usr/local/lam-6.4/bin/lamboot-vlamhost?

/usr/local/lam-6.4/bin/mpirun-np2/usr/local/bin/vaspmpi&look&.71o?

VASP?

1o?

VASP?

VASP?

ko?

O?

KPOINTS!

POSCAR!

POTCAR?

INCAR?

k?

3S$1L?

STOPCAR3?

U?

O?

3S$1L?

UIS?

Ud?

DENSU?

yO0?

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U4.1KPOINTS?

VASP?

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3?

m?

m?

p?

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3SOKPOINTS?

k:

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5”14?

k:

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k:

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k:

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10.183333333333333?

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N61234?

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Cartesian?

k1?

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k:

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I=2/a?

i1KLe?

k:

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b1b2?

b3?

=K=k1b1+k2b2+k3b3Tetrahedron3k:

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smearing?

oN?

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14.4.31!

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XJvk?

VASPg?

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3k:

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5K?

k?

k:

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u4?

S?

81o?

VASP?

4.1.2K:

g?

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fAutomaticmesh?

5”10?

0Lg?

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k:

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04.1.3Line?

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“A?

U?

O?

O?

d?

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KPOINTS?

1n17LLm?

e?

fk-pointsalonghighsymmetrylines10!

10intersectionsLine-modecart000!

gamma001!

X001!

X0.501!

W0.501!

W000!

gammaVASP?

31?

:

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1?

:

X!

1n?

:

X?

1o?

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W!

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W?

18?

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k:

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1o1ckm?

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