vasp中文版资料下载.pdf

1、NFREE.144.4.16 POTIM.144.4.17 ISIF.154.4.18 PSTRESS.15 i 84.4.19 IWAVPAR.154.4.20 ISYM&PRECSYM.164.4.21 LCORR.164.4.22 TEBEG&TEEND.164.4.23 SMASS.164.4.24 NPACO&APACO.174.4.25 POMASS&ZVAL.174.4.26 RWIGS.174.4.27 LORBIT.174.4.28 NELECT.174.4.29 NUPDOWN.174.4.30 EMIN&EMAX.174.4.31 ISMEAR&SIGMA.184.4.3

2、2 LREAL.184.4.33 GGA.194.4.34VOSKOWN.194.4.35 DIPOL.194.4.36 ALGO.194.4.37 IALGO&LDIAG.204.4.38 NSIM.214.4.39?.214.4.40 WEIMIN,EBREAK&DEPER.214.4.41 TIME.214.4.42 LWAVE&LCHARG.224.4.43 LVTOT.224.4.44 LELF.224.4.45 NPAR&LPLANE.224.4.46 LPARD,IBAND,EINT,NBMOD,KPUSE,LSEPB&LSEPK.224.4.47 STM.234.4.48 NB

3、ANDS.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?.29 ii L?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?.28 iii 1?SC1?SCVA

4、SPS?）?S?vasp.4.X.X.tar.gz?vasp.4.lib.tar.gze?-?1）?gunzip vasp.4.4.5.tar.gztar-xf vasp.4.4.5.targunzip vasp.4.lib.tar.gztar-xf vasp.4.lib.tar?）vasp.4.4?vasp.4.lib 82.13Origin2000?SC2.1.1G1?vasp.4.lib8?1Xe?ln-s makefile.sgi Makfilemake?vasp.4.4 8?ln-s makefile.sgi Makefilemake?U3?sphpro.f?I?T?3601?e?I

5、F（LOVERL.AND.FALSE.）THEN?U?2.1.21?ln-s makefile.sgi Makfilemake 2 1?SC?vasp.4.4k?MPICH81（/disk4/local/mpich/include/）e?mpif.h?c8VASP?convert?=z?FORTRAN 90?“=?cp/disk4/local/mpich/include/mpif.h./convert mpif.h?makefile.sgi?makefile.mpi,ln-s makefile.mpi Makefile?6Makefile?mpi?#-#MPI VERSION#-#CPP=/u

6、sr/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.o fftmpi_map.o fft3dlib.o?c?K2?G1?vaspm5?Makefilevasp U?vaspmpi=1?1?vaspmpi2.23Linux Beowolf?SC2.2.1G1?ln

7、-s makefile.linux_pg Makfilemake1MPICH?S C 3Origin2000?MPICH?1.2.1 S C?I U e?e 1?mpich-1.2.1.tar.gz?3?8 X?MPICHS C?/disk4/local/mpich 8egunzip mpich-1.2.1.tar.gztar xf mpich-1.2.1.tarcd mpich-1.2.1./configure-prefix=/disk4/local/mpichmake2?vkSC3X?%?8e7L?NGZhalf?Z?4 1?SCwNGXhalfwNGZhalfNOZTRMM?ZTRMMR

8、EAL_to_DBLErREAL（X）CDBLE（X）Debug3OUTCAR?$1&EnoSTOPCAR?STOPCAR?F90_T3D?T3D?MPI?MPI_CHAIN|nudged chain?scaLAPACKscaLAPACK T3D_SMA3T3D?shmem?1&MPIMY_TINY?p?CACHE_SIZE?CACHE?X?ke?f?IBMDCACHE_SIZE=32768T3DDCACHE_SIZE=8000DEC ev5DCACHE_SIZE=8000LINUXDCACHE_SIZE=160002.4?n?$?BLAS（Basic Linear Algebra Subpr

9、ograms）kdBLASzVASP?5Uk?Origin2000?BLAS?z?d?VASP$1?5Up?dgemmtest?ffttest 5?LINUX?BLASz?BLAS Level3?=?3LINUX?BLASLINUXRedHat6.2g?BLASNETLIB?BLAS3LAPACK?PentiumIIIz?BLASlhttp:/www.cs.utk.edu/ghenry/hidden/gemmiiibeta/dgemm.html e1?（JXeL?Origin2000Linux BeowolfRed Hat BLASNETLIB BLASPIII OPT BLASLincom-

10、TPP27.6 s56.3 s41.2 s14.1 sMatrix-Vector36.8 s36.9 s26.0 s38.7 sFFT21.9 s20.2 s20.0 s19.9 sBench.Hg1153.674 s3010.790 s1300.320 sL 2.3:（J 5 1?SCGoto?BLAShttp:/www.cs.utexas.edu/users/kgoto/signup_first.html2.5?6 1n?$11n?$1?8?r?$1G1?I3?8vvasp?vasp?4?1Xe-?vasp&look&$11?VASPL?vaspmpi?8e?mpirun-np N vas

11、pmpi&N?CPU57L?K3?NetTerm?ycore dump3LINUX cluster 1?G1S?3$11?klamd?CPU?lamboot-v lamrootlamroot?uCPU&E?Xnfs1nfs2nfs3nfs30?elam?fi?XJvk?lam?/usr/local/lam-6.4/bin/lamboot-v lamhost?/usr/local/lam-6.4/bin/mpirun-np 2/usr/local/bin/vaspmpi&.7 1o?1o?ko?KPOINTS!POSCAR!POTCAR?INCAR?k?3S$1L?STOPCAR3?UIS?Ud

12、?DENSU?yO0?“?U4.1KPOINTS?m?3SOKPOINTS?k:Ok:JO?L?%VASPk:g）?1U?5Kk:7L?|#?VASPJ?Line?“4.1.1K:）e?fExample file?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?i1kCcK k?I=2/a?i1KLe?b1b2?b3?=K=k1b1+k2b2+k3b3Tetrahedron3k:sm

13、earing?14.4.31!VASP g?3k:5K?u4?8 1o?4.1.2K:）eg?fAutomatic mesh?5”10?0 Lg?）MonkhorstPack?444?”?0.0.0.?:0L?g）1n1?i1kM mL?Monkhorst-Pack?GgL?3:Monkhorst-Pack.?M?G?1k:04.1.3Line?“Line?“A?KPOINTS?1n17LLm?fk-points along high symmetry lines10!10 intersectionsLine-modecart000!gamma001!X001!X0.5 01!W0.5 01!W000!gammaVASP?31?X!1n?W!W?18?）10?1o1ckm?1o1rm?Xek-points along high symmetry lines10!10 i