VASP中文版.pdf-资料库

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.................................................................................................... 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 ∼

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