vasp中文版资料下载.pdf
- 文档编号:16123683
- 上传时间:2022-11-20
- 格式:PDF
- 页数:34
- 大小:679.27KB
vasp中文版资料下载.pdf
《vasp中文版资料下载.pdf》由会员分享,可在线阅读,更多相关《vasp中文版资料下载.pdf(34页珍藏版)》请在冰豆网上搜索。
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?
.255.1CHG/CHGCAR.255.2EIGENVALUE.2516?
O?
;
f.266.11O?
.266.2(?
.276.3U?
.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?
nkk:
ispg?
.28iii1?
SC1?
SCVASPS?
)?
S?
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?
)vasp.4.4?
vasp.4.lib82.13Origin2000?
SC2.1.1G1?
vasp.4.lib8?
1Xe?
ln-smakefile.sgiMakfilemake?
vasp.4.48?
ln-smakefile.sgiMakefilemake?
U3?
sphpro.f?
I?
T?
3601?
e?
IF(LOVERL.AND.FALSE.)THEN?
U?
2.1.21?
ln-smakefile.sgiMakfilemake21?
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?
1?
vaspmpi2.23LinuxBeowolf?
SC2.2.1G1?
ln-smakefile.linux_pgMakfilemake1MPICH?
SC3Origin2000?
MPICH?
1.2.1SC?
IUe?
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?
vkSC3X?
%?
8e7L?
NGZhalf?
Z?
41?
SCwNGXhalfwNGZhalfNOZTRMM?
ZTRMMREAL_to_DBLErREAL(X)CDBLE(X)Debug3OUTCAR?
$1&
EnoSTOPCAR?
STOPCAR?
F90_T3D?
T3D?
MPI?
MPI_CHAIN|nudgedchain?
scaLAPACKscaLAPACKT3D_SMA3T3D?
shmem?
1&
MPIMY_TINY?
p?
CACHE_SIZE?
CACHE?
X?
ke?
f?
IBMDCACHE_SIZE=32768T3DDCACHE_SIZE=8000DECev5DCACHE_SIZE=8000LINUXDCACHE_SIZE=160002.4?
n?
$?
BLAS(BasicLinearAlgebraSubprograms)kdBLASzVASP?
5Uk?
Origin2000?
BLAS?
z?
d?
VASP$1?
5Up?
dgemmtest?
ffttest5?
LINUX?
BLASz?
BLASLevel3?
=?
3LINUX?
BLASLINUXRedHat6.2g?
BLASNETLIB?
BLAS3LAPACK?
PentiumIIIz?
BLASlhttp:
/www.cs.utk.edu/ghenry/hidden/gemmiiibeta/dgemm.htmle1?
(JXeL?
Origin2000LinuxBeowolfRedHatBLASNETLIBBLASPIIIOPTBLASLincom-TPP27.6s56.3s41.2s14.1sMatrix-Vector36.8s36.9s26.0s38.7sFFT21.9s20.2s20.0s19.9sBench.Hg1153.674s3010.790s1300.320sL2.3:
(J51?
SCGoto?
BLAShttp:
/www.cs.utexas.edu/users/kgoto/signup_first.html2.5?
61n?
$11n?
$1?
8?
r?
$1G1?
I3?
8vvasp?
vasp?
4?
1Xe-?
vasp&
look&
$11?
VASPL?
vaspmpi?
8e?
mpirun-npNvaspmpi&
N?
CPU57L?
K3?
NetTerm?
ycoredump3LINUXcluster1?
G1S?
3$11?
klamd?
CPU?
lamboot-vlamrootlamroot?
uCPU&
E?
Xnfs1nfs2nfs3nfs30?
elam?
fi?
XJvk?
lam?
/usr/local/lam-6.4/bin/lamboot-vlamhost?
/usr/local/lam-6.4/bin/mpirun-np2/usr/local/bin/vaspmpi&
.71o?
1o?
ko?
KPOINTS!
POSCAR!
POTCAR?
INCAR?
k?
3S$1L?
STOPCAR3?
UIS?
Ud?
DENSU?
yO0?
“?
U4.1KPOINTS?
m?
3SOKPOINTS?
k:
Ok:
JO?
L?
%VASPk:
g)?
1U?
5Kk:
7L?
|#?
VASPJ?
Line?
“4.1.1K:
)e?
fExamplefile?
5”14?
8Cartesian?
a.0.00.00.01.?
0.00.00.51.0.00.50.52.0.50.50.54.Tetrahedron?
oN?
10.183333333333333?
N61234?
o?
1n1k:
a.?
Iep?
Cartesian?
k1?
i1kCcKk?
I=2/a?
i1KLe?
b1b2?
b3?
=K=k1b1+k2b2+k3b3Tetrahedron3k:
smearing?
14.4.31!
VASPg?
3k:
5K?
u4?
81o?
4.1.2K:
)eg?
fAutomaticmesh?
5”10?
0Lg?
)MonkhorstPack?
444?
”?
0.0.0.?
:
0L?
g)1n1?
i1kMmL?
Monkhorst-Pack?
GgL?
3:
Monkhorst-Pack.?
M?
G?
1k:
04.1.3Line?
“Line?
“A?
KPOINTS?
1n17LLm?
fk-pointsalonghighsymmetrylines10!
10intersectionsLine-modecart000!
gamma001!
X001!
X0.501!
W0.501!
W000!
gammaVASP?
31?
X!
1n?
W!
W?
18?
)10?
1o1ckm?
1o1rm?
Xek-pointsalonghighsymmetrylines10!
10i
- 配套讲稿:
如PPT文件的首页显示word图标,表示该PPT已包含配套word讲稿。双击word图标可打开word文档。
- 特殊限制:
部分文档作品中含有的国旗、国徽等图片,仅作为作品整体效果示例展示,禁止商用。设计者仅对作品中独创性部分享有著作权。
- 关 键 词:
- vasp 中文版