vasp中文版.pdf

1、S C?J?u?nX?nc?888.i11?VASP?.112?VASP?SC.22.13Origin2000?SC.22.1.1G1?.22.1.21?.22.23Linux Beowolf?SC.32.2.1G1?.32.2.21?.42.3pre-compiler flags.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

2、.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.134.4.11 EDIFF.144.4.12 EDIFFG.144.4.13 NSW.144.4.14 NBLOCK&KBLOCK.144.4.15 IBRION&NFREE.144.4.16 POTIM.144.4.17 ISIF.154.4.18 PSTRESS.15 i 84.4.19 IWAVPAR.154.4.20 ISYM&

3、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.184.4.32 LREAL.184.4.33 GGA.194.4.34VOSKOWN.194.4.35 DIPOL.194.4.36 ALGO.194.4.37 IALGO&LDIAG.

4、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 NBANDS.234.5STOPCAR?.234.6DENSU?.2415?VASP?.255.1CHG/CHGCAR.255.2EIGENVALUE.2516?VASP?O?;

5、K?f.266.11O?.266.2(?.276.3U?O?.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?C?nkk:?C?ispg?C?.28 iii 1?VASP?SC1?VASP?SCVASPS?)?S?O?vasp.4.X.X.tar.gz?vasp.4.lib.tar.gze?-?1)?gunz

6、ip vasp.4.4.5.tar.gztar-xf vasp.4.4.5.targunzip vasp.4.lib.tar.gztar-xf vasp.4.lib.tar?O?)vasp.4.4?vasp.4.lib 82.13Origin2000?SC2.1.1G1?vasp.4.lib8?1Xe?ln-s makefile.sgi Makfilemake?vasp.4.4 8?1Xe?ln-s makefile.sgi Makefilemake?U3?sphpro.f?I?T?3601?e?IF(LOVERL.AND.FALSE.)THEN?U?IF(LOVERL.AND.FALSE.)

7、THEN?2.1.21?vasp.4.lib8?1Xe?ln-s makefile.sgi Makfilemake 2 1?VASP?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=/us

8、r/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?VASP?1?vaspmpi2.23Linux Beowolf?SC2.2.1G

9、1?vasp.4.lib8?1Xe?ln-s makefile.linux_pg Makfilemake1MPICH?S C 3Origin2000?MPICH?1.2.1 S C?I U e?-?1?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?mpi?vkSC3X?%?8e7L?;?G1?NGZhalf?Z?;?1

10、?4 1?VASP?SCwNGXhalfwNGZhalfNOZTRMM?ZTRMMREAL_to_DBLErREAL(X)CDBLE(X)Debug3OUTCAR?$1&EnoSTOPCAR?STOPCAR?F90_T3D?T3D?MPI?1?MPI_CHAIN|nudged chain?G1?scaLAPACKscaLAPACK T3D_SMA3T3D?shmem?1&?MPIMY_TINY?p?CACHE_SIZE?CACHE?K?FFT?CACHE?X?ke?f?IBMDCACHE_SIZE=32768T3DDCACHE_SIZE=8000DEC ev5DCACHE_SIZE=8000L

11、INUXDCACHE_SIZE=160002.4?BLASVASP$1?K?VASP?9?n?$?FFT?c?BLAS(Basic Linear Algebra Subprograms)kdBLASzVASP?5Uk?K?Origin2000?BLAS?X?g?z?d?VASP$1?5Up?dgemmtest?ffttest 5?LINUX?BLASz?c?BLAS Level3?=?9?$?3LINUX?n?BLASLINUXRedHat6.2g?BLASNETLIB?BLAS3LAPACK?PentiumIIIz?BLASlhttp:/www.cs.utk.edu/ghenry/hidde

12、n/gemmiiibeta/dgemm.html e1?1?(JXeL?Origin2000Linux BeowolfRed Hat BLASNETLIB BLASPIII OPT BLASLincom-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 2.3:3?(J 5 1?VASP?SCGoto?BLAShttp:/www.cs.utexas.edu/users/kgoto/si

13、gnup_first.html2.5?FFT?K?6 1n?VASP?$11n?VASP?$1?VASP?1?8?r?$1G1?VASP?I3?8vvasp?vasp?4?=?1Xe-?vasp&look&$11?VASPL?vaspmpi?8e?1Xe-?mpirun-np N vaspmpi&look&?N?CPU57L?vaspmpi?4?K3?NetTerm?ycore dump3LINUX cluster 1?G1S?$1?3$11?VASP?I?klamd?CPU?lamboot-v lamrootlamroot?uCPU&E?Xnfs1nfs2nfs3nfs30?elam?fi?

14、X?XJvk?e?lam?/usr/local/lam-6.4/bin/lamboot-v lamhost?/usr/local/lam-6.4/bin/mpirun-np 2/usr/local/bin/vaspmpi&look&.7 1o?VASP?1o?VASP?VASP?ko?O?KPOINTS!POSCAR!POTCAR?INCAR?k?3S$1L?STOPCAR3?U?O?3S$1L?UIS?Ud?DENSU?yO0?“?U4.1KPOINTS?VASP?O?3?m?m?p?1?k?3SOKPOINTS?k:?Ok:?JO?k?K?L?%VASPk:?k?g)?3?1U?O?I?5

15、Kk:?7L?“?|#?VASPJ?Line?“4.1.1K:?)e?)?fExample file?5”14?k:?8Cartesian?k:?a.0.00.00.01.?k:?I?k?0.00.00.51.0.00.50.52.0.50.50.54.Tetrahedron?oN?10.183333333333333?oN?N?p?N61234?oN?o?1n1k:?a.?e?k:3?o?Iep?Cartesian?k1?i1kCcK k?e?k:?I=2/a?i1KLe?k:?b1b2?b3?=K=k1b1+k2b2+k3b3Tetrahedron3k:?smearing?oN?I?14.

16、4.31!?XJvk?VASP g?)?3k:?5K?k?k:?u4?S?8 1o?VASP?4.1.2K:g?)eg?)?fAutomatic mesh?5”10?0 Lg?)MonkhorstPack?g?)?444?”?0.0.0.?k:?:?1?1?0L?g)1n1?)?k1?i1kM mL?Monkhorst-Pack?GgL?:3:?Monkhorst-Pack.?M?G?O?”?M?)?:?3:?M?G?)?“?”?f?)?444?1k:g?)?“?04.1.3Line?“Line?“A?U?O?O?d?“?KPOINTS?1n17LLm?e?fk-points along high symmetry lines10!10 intersectionsLine-modecart000!gamma001!X001!X0.5 01!W0.5 01!W000!gammaVASP?31?:?1?:X!1n?:X?1o?:W!1?:W?18?:m?)10?k:k:?I?1o1ckm?X?1o1rm?Xek-points along high symmetry lines10!10 i