vasp中文帮助

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8¹
8¹
8¹ .................................................................................................... i
11Ù VASP¼ ............................................................................ 1
12Ù VASPSC ............................................................................ 2
2.1 3Origin2000 þSC ................................................................... 2
2.1.1 G1 .............................................................................. 2
2.1.2 ¿1 .............................................................................. 2
2.2 3Linux Beowolf ²þSC ....................................................... 3
2.2.1 G1 .............................................................................. 3
2.2.2 ¿1 .............................................................................. 4
2.3 pre-compiler flags ......................................................................... 4
2.4 ØÓBLAS¥éVASP$1K ................................................. 5
2.5 ØÓFFT¥K ...................................................................... 6
13Ù VASP$1 ............................................................................ 7
14Ù VASPÑ\© ..................................................................... 8
4.1 KPOINTS © ........................................................................... 8
4.1.1 K:Ãó) ........................................................................ 8
4.1.2 K:gÄ) ........................................................................ 9
4.1.3 Line ª ............................................................................... 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
4.4.4 PREC .................................................................................... 12
4.4.5 ISPIN .................................................................................... 12
4.4.6 MAGMOM ............................................................................. 12
4.4.7 ISTART ................................................................................. 12
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∼
8¹
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 ·Üëê .............................................................................. 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
15Ù VASPÑÑ© ..................................................................... 25
5.1 CHG/CHGCAR ........................................................................... 25
5.2 EIGENVALUE ............................................................................ 25
16Ù VASPO;KÚ~f ........................................................... 26
6.1 ¿1Oëê ..................................................................... 26
6.2 (µþ ................................................................................... 27
6.3 UO ................................................................................... 27
6.4 L¡OA5¿¯K .............................................................. 28
6.5 [STM{ ..................................................................... 28
6.6 O¥åÊ>No ................................................................. 29
6.7 ¬NoUNÈCzØ1wNo ..................................... 29
∼ ii ∼
L
6.8 g^¯K ............................................................................ 29

17Ù 9Ï^¦^`² ................................................................... 30
7.1 VASPViewer ................................................................................ 30
7.2 vaspchg ...................................................................................... 30
7.3 vaspxyz ...................................................................................... 30
7.4 surf ............................................................................................ 30
¢Ú .................................................................................................... 31
L
2.3 3ØÓ²þÿÁ(J . . . . . . . . . . . . . . . . . . . . . . . 5
6.1 VASP¥Å¼ê'ëê½Â"im´²¡ÅÄCþ§ib´
UCþ§nk´k:Cþ§isp´g^Cþ . . . . . . . . . 28
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1Ù VASPSC
VASP§ S è ) ¥ Ú Ì § S ü Ü © § © O vasp.4.X.X.tar.gz
Úvasp.4.lib.tar.gz"ê·-?1)Ø µ
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
ò©O)vasp.4.4 Úvasp.4.lib 8¹"
2.1 3Origin2000 þSC
2.1.1 G1
?\vasp.4.lib8¹§?1Xeöµ
ln -s makefile.sgi Makfile
make
?\vasp.4.4 8¹?1Xeöµ
ln -s makefile.sgi Makefile
make
U3?Èsphpro.f©¬Ñ§IòT©3601eé
IF (LOVERL.AND.FALSE.) THEN
?U
IF (LOVERL.AND..FALSE.) THEN
Ò± "
2.1.2 ¿1
ln -s makefile.sgi Makfile
make
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?\vasp.4.4§ÄkòMPICH8¹1 (/disk4/local/mpich/include/)empif.h ©
c 8 ¹ § ^VASP convert ó ä ò § = z FORTRAN 90
ª"=µ
cp /disk4/local/mpich/include/mpif.h .
./convert mpif.h
òmakefile.sgi makefile.mpi ,
ln -s makefile.mpi Makefile
?6Makefile©§émpi Ü©§
#----------------------------------------------------------
#MPI VERSION
#----------------------------------------------------------
#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.o fftmpi_map.o fft3dlib.o
òc¡K2 "
G 1 vasp« © m 5 § ± òMakefile¥vasp U vaspmpi§ =
¿1VASP1©òvaspmpi"
2.2 3Linux Beowolf ²þSC
2.2.1 G1
ln -s makefile.linux_pg Makfile
make
1
MPICH S C 3Origin2000þ MPICH ´1.2.1§ S C I U ± e - ?
1Ò± " ò e 1 mpich-1.2.1.tar.gz 3 8 ¹ ¥ § X òMPICHS C
/disk4/local/mpich 8¹e"
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
Ï mpi ¥ v k S C 3 X Ú % @ 8 ¹ e § 7 L < ó ½mpi¥

2
§=Lòþ
ãéLIB¥-lmpi U-L[mpi¥8¹] -lmpi
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?\vasp.4.4 8¹?1Xeöµ
ln -s makefile.linux_pg Makefile
?6Makefile§òÙ¥LIBUµ
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
¿ 3cpp ý ? n ë ê ¥ \ \-DNOZTRMM Ú ò-DCACHE_SIZE=1000U

-DCACHE_SIZE=16000"MakefileòÑ"
make
3 ? È ¥ U ¬ Ñ § I ò Ñ © ¥ õ { “\\¤” K Ò 1 § ù
´dcpp E¤"Ósphpro.f©IF (LOVERL.AND.FALSE.) THEN ?
UIF (LOVERL.AND..FALSE.) THEN
2.2.2 ¿1
VASP I LAM/MPI ² § ® ² S C 3/usr/local/lame § 3Makefile¥
½LAM/MPI ? È ì " ? \vasp.4.4 8 ¹ §cp makefile.linux_pg make-
file.liunux_pg_mpi ln -s makefile.linux_pg_mpi Makefile ? 6Makefile òMPI Ü ©
K£Origin2000þ¹¤§òLIB éOµ
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.
3cpp ¥ \ \-DNOZTRMM -DSCALAPACK Ú ò-DCACHE_SIZE=1000 U -

DCACHE_SIZE=16000 "Ðò8I§SVASPUVASPMPI±«O"Makefileò
Ñ§ \make Ò±?1?Èë "?È¥ÑyØćpp Úå§
IòÑ©¥õÑ5“\\¤” KÒ1 "
2.3 Makefile¥cppý?Èëê(pre-compiler flags)K

3VASP¥ ¦ ^ cpp ý ? n ì ò è = z · Ü Ø Ó ²FORTRAN
è§9ëêéVASP$1kéK"
single_BLAS ¦^ü°ÝBLAS/LAPACK ¥
vector ?È¥þz¿1
essl éDSYGV ¦êssl ¥
NGXhalf ~ X > Ö Ý ; þ § G
1·^
NGZhalf ~ Z > Ö Ý ; þ § ¿
1·^
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wNGXhalf
wNGZhalf
NOZTRMM Ø¦^ZTRMM
REAL_to_DBLE rREAL(X) C¤DBLE(X)
Debug 3OUTCAR¥ÑÑõ$1&E
noSTOPCAR ØÖSTOPCAR ©
F90_T3D ?ÈT3D
MPI ?È¿1
MPI_CHAIN |±nudged chain G1
scaLAPACK ¦^scaLAPACK ¥
T3D_SMA 3T3Dþ§¦^shmem ?1Ï&§ Ø¦
^MPI
MY_TINY é¡¥p°Ý
CACHE_SIZE ½CACHE§¬KFFTÇ
Ù¥CACHEXÚ²k'§e¡´ ~fµ
IBM ¨DCACHE_SIZE=32768
T3D ¨DCACHE_SIZE=8000
DEC ev5 ¨DCACHE_SIZE=8000
LINUX ¨DCACHE_SIZE=16000
2.4 ØÓBLAS¥éVASP$1K
VASP¥ 9 n « Ì $ µ Ý ¨ Ý § Ý ¨ þ ÚFFT¥
c ü « Ñ BLAS (Basic Linear Algebra Subprograms)k ' § Ï dBLAS´
Ä ` z éVASP 5 U k é K "Origin2000þ BLAS´ Ù X Ú g
§ ` z ' Ð § ± d ¥ ? È VASP$ 1 5 U é p § ^dgemmtest
Úffttest 5 ÿ Á " LINUX² þ BLAS` z Ø Ð § c Ù ´BLAS Level
3Ü © § = 9 Ý ¨ Ý $ Ü © " 3LINUX² þ · } Á n « Ø
ÓBLAS¥§LINUX¨Red Hat6.2 gBLAS§NETLIBþ¤BLAS£¹
3LAPACK¥¤ÚéPentium III `zBLAS£lhttp://www.cs.utk.edu/
~ghenry/hidden/gemmiiibeta/dgemm.html e 1 ¤§ ¿ ? 1 ÿ Á §
(JXeLµ
² Origin2000 Linux Beowolf

Red Hat BLAS NETLIB BLAS PIII OPT BLAS
Lincom-TPP 27.6 s 56.3 s 41.2 s 14.1 s
Matrix-Vector 36.8 s 36.9 s 26.0 s 38.7 s
FFT 21.9 s 20.2 s 20.0 s 19.9 s
Bench.Hg 1153.674 s 3010.790 s 1300.320 s
L 2.3: 3ØÓ²þÿÁ(J
∼5∼
1Ù VASPSC
GotoBLAS¥http://www.cs.utexas.edu/users/kgoto/signup_
first.html
2.5 ØÓFFT¥K
∼6∼
1nÙ VASP$1
1nÙ VASP$1
ò VASP 1 © 8 ¹ \ ^ r ´ » ¥ § $ 1 G 1
VASP I 3 ó 8 ¹ ¥ vvasp Ò ± § Ð òvasp ¶ 4 Ñ Ñ Ñ \
©¥§=1Xe·-µ
vasp > &look&
$1¿1VASPLòvaspmpió8¹e§1Xe·-µ
mpirun -np N vaspmpi > &look&
Ù ¥N ¦ ^ CPUê " 5 ¿ 7 L òvaspmpi ¶ 4 Ñ Ñ Ñ \ © ¥ § Ä

K3òÑNetTerm ò¬Ñycore dump"
3LINUX cluster ¿ 1 Å þ § G 1 § S $ 1 þ Ó " 3 $ 1 ¿ 1
VASP§IkéÄlamd§¿½¦^CPUµ
lamboot -v lamroot
lamroot´'uCPU &E©§X
nfs1
nfs2
nfs3
···
nfs30
¹ e §lam ´ » ® ² \ XÚ´»¥§XJvk{§
±ê¡{òlam´»¶µ
/usr/local/lam-6.4/bin/lamboot -v lamhost
/usr/local/lam-6.4/bin/mpirun -np 2 /usr/local/bin/vaspmpi > & look &
∼7∼
1oÙ VASPÑ\©
1oÙ VASPÑ\©
VASP Ñ \ © Ì k o § © O KPOINTS!POSCAR!POTCAR
ÚINCAR"k3§S$1L§¥´ÄÊÑ\©§STOPCAR"
3·?U¥§O\ 3§S$1L§¥ÑÑUIS>ÖÝõ
U§d©DENSU"y©O0 Ñ\©ªÚõU"
4.1 KPOINTS ©
VASP O ´ 3 m Ú ¢ m ¥ p ? 1 § ék È © 3 ¢ S O
KPOINTS
¥ ^ ék: ¦ Ú O "k: À J é O ° Ý k é K § L
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I Ø 5 Kk: 7 L ¦ ^ Ã ó Ñ \ ª § | ^ # VASP¥ J
øLineª"
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Example file µ5º1

4 µk:ê8
Cartesian µk:a.
0.0 0.0 0.0 1. µk:IÚ£ké¿Â¤
0.0 0.0 0.5 1.
0.0 0.5 0.5 2.
0.5 0.5 0.5 4.
Tetrahedron µ´Äæô¡N{§À
1 0.183333333333333 µo¡NêÚNÈÙp«NÈ'
6 1 2 3 4 µ§o¡No
Ù¥1n1§k:a.§û½ e¡k:´3oIep"Cartesian
£ k 1 i 1 k ^ §C§c§K ½k Ñ ¤ ` ² e ¡ k: ´
I§=±2π/a ü ¶Ù¦i1KL«e¡k:´±¥~b1 §~b2 Ú~b3
ü §=K ~ = k1~b1 + k2~b2 + k3~b3 "
Tetrahedron´3k:smearing{æô¡N{I£14.4.31!¤§
§ Ñ \ ´ À § X J v k Ñ \ §VASP ¬ g Ä ) " ù { ^
3k:ê½ö Ø5Kk§´k:êu4§S¬"
∼8∼
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4.1.2 K:gÄ)
e¡´gÄ)~f"
Automatic mesh µ5º1
0 µ0 L«gÄ)
Monkhorst¨Pack µgÄ){
4 4 4 µº
0. 0. 0. µk:é:²£
1 1 0L « ò g Ä ) ¤ " 1 n 1 ½ ) { § k 1
i 1 k ^ ¶‘M’ ½‘m’L « © Monkhorst-Pack §‘G’½‘g’L « :
3Γ: Monkhorst-Pack. "‘M’‘G’ O ´ § º ´ ó ê
{ §‘M’ ) : Ø 3Γ: § Ï é ¡ "‘M’‘G’ ) ´
±ªü "ºû½ §~f¥)´
4×4×4 " 1 ´k: é g Ä ) ² £ § ± ª
ü §0"
4.1.3 Line ª
Line ª ´ A U O O " æ ^ d ª §KPOINTS© 1
n17L±‘L’mÞ"e¡´~f
k-points along high symmetry lines

10 ! 10 intersections
Line-mode
cart
0 0 0 ! gamma
0 0 1 ! X
0 0 1 ! X
0.5 0 1 ! W
0.5 0 1 ! W
0 0 0 ! gamma
VASP ò¬31:£Γ¤Ú1:£X¤!1n:£X¤ Ú1o

:£W¤! 1 Ê :£W¤Ú 1 8 :£Γ¤m )10 k: "k: Ñ \
{ ± ´ I £ 1 o 1 ±‘c’½‘k’m Þ ¤§ X þ ~ ¶ ± ^ ¥
ü £1o1±‘r’mÞ¤§Xe~
k-points along high symmetry lines

10 ! 10 intersections
∼9∼
1oÙ VASPÑ\©
Line-mode
rec
0 0 0 ! gamma
0.5 0.5 0 ! X
0.5 0.5 0 ! X
0.5 0.75 0.25 ! W
0.5 0.75 0.25 ! W

0 0 0 ! gamma
4.2 POSCAR ©
POSCAR© ¹ ¬ Ä ¥ Ú f I " 3 © f Ä å Æ [ §
POSCAR
¹få©ÝÚýÿ¨?£predictor-corrector¤I"e¡~
fí@fcc(BN¬"
Cubic BN µ5º1§IPK8
3.57 µ Xê§ée¡êiÑk
0.0 0.5 0.5 µ¬Ä¥
0.5 0.0 0.5
0.5 0.5 0.0
1 1 µafê8
Selective Dynamics µ´Ä?1ÉÄåÆ£À¤
Cartesian µIa.
0.00 0.00 0.00 T T F µfI§´ÄÉ£À¤
0.25 0.25 0.25 F F F
Cartesian µIa.
0.01 0.01 0.01 µfÐ©Ý
0.00 0.00 0.00
VASP¥ I ü ´Å" 1 1 X ê é e ¡ ê i Ñ k §
¬ ~ ê " X n 1 ½ Â ¬ Ä ¥ " 3POSCAR© ¥ Ø Ñ y
f¶¡§ØÓafê^S31þ§± IÚ³£ë
ìPOTCAR©¤ÑéA"1Ô1“Selective Dynamics” £1i
1 k ^ §‘S’½ ö‘s’¤ ´ À § d 1 Ñ y § 7 L ½ f 3 © f Ä
å Æ ½ ¶ þ ¥ ´ Ä ± £ Ä § 3 f I 7 L n Ü 6 ÎT£ Ä ¤
½F£ Ø Ä ¤ " X J v k ¦ ^“Selective Dynamics”§ K f I Ø I
" f I k ü « Ø Ó ü §Cartesian£‘C’§‘c’§‘K’½ ö‘k’¤ ª
fIÍ§Directe£‘D’½ö‘d’¤ªfI±¬Ä¥
ü " = 3Directe ª eR ~ = x1~a1 + x2~a2 + x3~a3 § Ù ¥~a1,2,3 ´ ¬ Ä
∼ 10 ∼
1oÙ VASPÑ\©
¥" 3Cartesianªe  
x1
~ = s  x2 
R
x3
s´ Xê"
fÐ©ÝØ½"3©fÄåÆO§§S¬âÐ
© § Ý £TEBEG§ INCAR© 4.4.22¤ U ìMaxwell-Boltzmann © Ù Å
)"
4.3 POTCAR ©
3VASP¥æ^^³5£ãØÚ>féd>f^§Ñ\©
POTCAR
´POTCAR"d u^³)'(J§VASPmu|®²) @
³§Iò§AO8¹Ò± "
3Origin2000 Å ì þ § ³ 3/disk4/my_usr/VASP/pot/ 8 ¹ lda
Úgga f 8 ¹ e " 3ldaÚggaf 8 ¹ e k « ³ § I ò A
8¹¥POTCAR.Z©ó8¹e§ûncompress ·-)Ø Ò
± " X J 3 O ¥ 9 õ « § ± k ò POTCAR ¤
ØÓ¶i§2^cat ·-UPOSCARgS©å5§Xµ
cat POTCAR_Si POTCAR_H > POTCAR
4.4 INCAR ©
INCAR© ´VASP¥ Ø % Ñ \ § § ò û ½ o Ú N o
INCAR
£WHAT TO DO AND HOW TO DO¤"INCAR© æ ^ ' i Ñ \
{ § ª ' g d § Ó Ñ k % @ § ¤ ±INCAR© = ¦ ´ ©
§VASP $ 1 § 7 L 3 " ù éINCAR© ¥ ë ê {
ü`²"
4.4.1 SYSTEM
SYSTEM=string
SYSTEM
%@µunknown system
`²é"
4.4.2 NWRITE
NWRITE=0|1|2|3|4
NWRITE
%@µ2
ÑÑOUTCAR ©&Eõ§äNVASP Ãþ50 "
∼ 11 ∼
1oÙ VASPÑ\©
4.4.3 ENCUT
ENCUT¸Ecut £eV¤
ENCUT
%@µlPOTCAR©Ö\
²¡ÅÄäU"
4.4.4 PREC
PREC=Low |Medium|High|Accurate
PREC
%@µMedium
PREC ^knµ
1. INCAR¥ ½ENCUT £ = lPOTCAR© Ö \ ¤ §PREC
ENCUT A o "P REC = Low §ENCUT POTCAR ¥
ENMIN§P REC = M edium ½Accurate §ENCUT POTCAR ¥
ENMAX§ P REC = High §ENCUT òENMAX 1.3"
2. FFT f "P REC = High ½Accurate § 3FFT Ä ¤ k

3üu²¡ÅÄÅ¥G¨¥þ§Ï Ø¬k“warp around er-
ror”¶P RCE = Low ½M edium §FFTfkP REC = High
½Accurate 3/4"
3. æ^¢mÝK{§PRECû½ ROPT£lf±È©¥
¥:ê¤%@"
P REC = Low 700 :(ROP T = 0.67)
P REC = M edium(Accurate) 1000 :(ROP T = 1.0)
P REC = High 1500 :(ROP T = 1.5)
4.4.5 ISPIN
½>fNXog^§2S¦1"
ISPIN
4.4.6 MAGMOM
MAGMOM
4.4.7 ISTART
ISTART=0|1|2
ISTART
%@µ3WAVECAR©§1¶ÄK0"
0 #§dINIWAVû½Ð©Å¼ê){"
1 Restart " Å ¼ ê lWAVECAR© Ö \ § ¿ â y 3 A
Û(POSCAR© )ÚENCUT(INCAR © )? 1 N " XWAVECARØ
3½ØÜ·§ISTARTò£0"3restart§AÛ½ENCUT
UCíd"
∼ 12 ∼
1oÙ VASPÑ\©
2 Restart " Å ¼ ê lWAVECAR© Ö \ § ¿ Ø Å ¼ ê N

£ = ¦ A Û ÚENCUT® ² U C ¤ " XWAVECARØ 3 ½ Ø Ü
· §ISTARTò £ 0" 3 l f ¶ þ § X J Ó A Û
¶þ§3restart^d"3¹eØ^"
4.4.8 ICHARG
ICHARG=0|1|2
ICHARG
%@µISTART0§2¶ÄK0"
ICHARGXÛ)Ð©>ÖÝ"
0 lÐ©Å¼êO>ÖÝ"
1 lCHGCAR©Ö\"
2 ^f>ÖÝ|C£LCAO¤
+10 gUO§>ÖÝ±ØC
10 lÐ©Å¼êO>ÖÝ¿±ØC"
11 d½>ÖÝ¦U?ÚÝ§ûUO"
12 ±LCAO Ý ? 1 g U O " âHarris-Foulkes ¼ § g
UÝåÚAå´(§¤±±^5?11n
©fÄåÆ["
4.4.9 INIWAV
INIWAV¸0|1
INIWAV
%@µ1
INIWAVXÛ)Ð©Å¼ê§d3ISTART¸0k^"
0 æ^vÅ¼ê§=l$Um©WÅ¼êê|
1 ^Åê5WÅ¼êê|"
4.4.10 NELM,NELMIN& NELMDL

NELM=ê§NELMIN=ê§NELMDL=ê
%@µ NELM = 60
NELMIN = 2
NELMDL = -5 ISTART=0§INIWAV=1§IALGO=8
NELMDL = -12 ISTART=0§INIWAV=1§IALGO=48
= 0 Ù¦
NELM Ñ 3 > f g U L § ¥ õ S g ê § ^ % @ Ò
± " X J ? 1 40g S > f v k g U § K Ø ¬ g U §
∼ 13 ∼
1oÙ VASPÑ\©
A U C Ù ¦ £ XLALGOÚLDIAG§ 4.4.37¤ "NELMINK ´

Sgê§3?1L¡(µþ½©fÄåÆO§ATO
g C þ "NELMDL5 ½ g U O m © A Ú S Ø g U ? n § = 3
cNELMDLgSØUCNXM îþ"
4.4.11 EDIFF
oUO¥#NØ §%@10−4 "
EDIFF
4.4.12 EDIFFG
lf¶þ$Ä(å^§%@EDIF F × 10"
EDIFFG
4.4.13 NSW
lf$ÄÚê§%@0"
NSW
4.4.14 NBLOCK & KBLOCK

NBLOCK¸ê§KBLOCK¸ê
NBLOCK
%@µ NBLOCK=1
KBLOCK=NSW
z LNBLOCKg l f $ Ä § O g é ' é ¼ ê §DOSÚ Ñ Ñ l f

/"zLKBLOCK@NBLOCKglf$ÄÑÑ²þé'é¼êÚDOS"
4.4.15 IBRION& NFREE

IBRION=−1|0|1|2|3|4
IBRION
%@µNSW=0½1§-1¶Ù¦0"
IBRIONû½ lf´Ä$Ä9$Ä{Ú{"
-1 lfØ$Ä§NSWg Ì"
0 ©fÄåÆ["
1 OÚî{lf¶þ"
2 CG{lf¶þ§3lf¶þí¦^d"
3 æ^P~$Ä§?1lf¶þ"
4
4.4.16 POTIM
POTIM
IBRION=0 POTIM©fÄåÆlf$ÄmÚ£ü µfs¤
∼ 14 ∼
1oÙ VASPÑ\©
IBRION=1,2,3 POTIM^3åþ'~Xê"
%@µ IBRION=0 Ã%@§7L^r½"
IBRION=1,2,3§POTIM0.5
4.4.17 ISIF
ISIF=0|1|2|3|4|5|6
ISIF
%@µIBRION¸0§0§Ù¦2"
ISIF3lf$Ä¥OAåÜþ"X3lf¶þ%@2§
òOå§AåÜþ§lf£Ä§/GÚÑØUC"äN
ëeL"
ISIF Oå AåÜþ µþlf UC/G UCNÈ
0 ´ Ä ´ Ä Ä
a
1 ´ trace only ´ Ä Ä
2 ´ ´ ´ Ä Ä
3 ´ ´ ´ ´ ´
4 ´ ´ ´ ´ Ä
5 ´ ´ Ä ´ Ä
6 ´ ´ Ä ´ ´
7 ´ ´ Ä Ä ´
a
Trace only koØr§=external pressure = . . . kB ´("
4.4.18 PSTRESS
PSTRESS ´ \ØåAå§½dëê§3AåÜþ¥ò
PSTRESS
O\§Ó3oU¥\\E = V × P ST RESS"
4.4.19 IWAVPAR
IWAVPAR = 0|1|2|3
IWAVPAR
%@µIBRION=0(MD) 2 12
IBRION=1,2(relaxation) 1 11
Ù¦(static calculation) 0
IBRIONû ½ 3 l l f / , l f / U C § Å ¼ ê Ú
£½¤>ÖÝXÛ í"¹ePÅ¼ê3©TMPCAR¥§
XJIWAVPARu10§KVASPØÖTMPCAR lS¥Ö\"
0 Ã í"
1,11 é>ÖÝ?1{ü í"éAÛUC¹·^"
∼ 15 ∼
1oÙ VASPÑ\©
2,12 é Å ¼ ê Ú > Ö Ý ? 1 í"?1©fÄåÆ7Læ^d

"
3,13 éÅ¼ê?1 í§é>ÖÝ?1{ü í"Øí¦^"
4.4.20 ISYM& PRECSYM

ISYM= 0|1|2
ISYM
%@µ1
´Ääké¡5§1äk§0Øäk§æ^2Sé>ÖÝé¡?n
k"PRECSYM´é¡ä°Ý§%@10−5 "
4.4.21 LCORR
LCORR= .F ALSE.|.T RU E.
LCORR
%@µ.TRUE.
é å ´ Ä ? 1Harris " d u > f N X O Ø U g U § d
d¬5åOØ §Harris±rùØ L5"
4.4.22 TEBEG& TEEND

TEBEGµm©§Ý§TEENDµ(å§Ý
TEBEG
%@µTEBEG=0
TEEND=TEBEG
ùüëêé©fÄåÆ[å^§©O[m©Ú(å
§ Ý " 3 © f Ä å Æ [ ¥ X JPOSCAR© ¥ v k Ñ N X Ð ©
Ý §VASPò âTEBEG^Maxwell-Boltzmann© Ù g Ä ) ¤ N X Ð ©
Ý"du3[¥§NX%±ØC§Ï NX$ÄgdÝ
´3 × (Nion − 1)§ Ø´3 × Nion §¤±3[¥ý¢§Ý´
Nion
T = T EBEG ×
Nion − 1
4.4.23 SMASS
SMASS=−3| − 2| − 1|0|Nosé-mass
SMASS
%@µ-3
SMASS´©fÄåÆ[ëê§§Ý3[L§¥XÛC"
-3 KXn§NXUþ3[L§¥±ØC"
-2 ±Ð©ÝØC"
∼ 16 ∼
1oÙ VASPÑ\©
-1 z LNBLOCKÚ l f $ Ä £ =MOD(NSTEP,NBLOCK).EQ.1¤ § N X §
ÝXeNµT EM P = T EBEG+(T EEN D−T EBEG)×N ST EP/N SW
>=0 æ ^Nosé { K X n "Nosé þ [ L § ¥ § Ý ª

Ç§AïÄNX;.(fªÇ"
4.4.24 NPACO& APACO

NPACOµé'é¼êlê
NPACO
APACOµOé'é¼êmå£ü µÅ¤
%@µNPACO=256 APACO=16
4.4.25 POMASS& ZVAL

POMASSµO¥z«þ£ü µa.u.¤
POMASS
ZVALµz«d>fê
%@µlPOTCAR©Ö\"
4.4.26 RWIGS
Wigner-Seitz»§´ÀÑ\§3?1partial DOSO§7L
RWIGS
½g"
4.4.27 LORBIT
LORBIT ± Ü 6 ± ê § % @ .FALSE.½0" § ´ Ä Ñ
LORBIT
ÑÝKÅ¼ê©PROCARÚPROOUT¥"äNVASPÃþ63"
4.4.28 NELECT
NELECTµ>fê
NELECT
Ø I ½ §VASP¬ g Ä û ½ " NELECT l d > f Ú f
ê8O>fêØÓ§ò¬)þ!µ>Ö"X
J 3POSCAR© ¥ l f ê 0§ = Ã l f § NELECT¸n§VASPò
^LDA{Odþ!>fíUþ§=v>fí¹"
4.4.29 NUPDOWN
NUPDOWNµg^þeê O"
NUPDOWN
VASPò?1±g^õO"
4.4.30 EMIN& EMAX

EMINµODOSUþ
EMIN
EMAXµODOSUþ
EMAX
ùüëêû½ ODOSUI£ü µeV¤"
∼ 17 ∼
1oÙ VASPÑ\©
4.4.31 ISMEAR & SIGMA

ISMEAR= −5| − 4| − 3| − 2| − 1|0|N
ISMEAR
SIGMAµÐm°Ý£ü µeV¤
SIGMA
%@µISMEAR¸1 SIGMA¸0.2
ISMEARû½XÛ(½>fÜ©Óâê"
-5 æ^Blöchlo¡N{"O¬oUí¦^"
-4 Øæ^Blöchlo¡N{
-3 éØÓISMEAR?1Ì§3INCAR©¥ \1
SM EARIN GS = ismear1 sigma1 ismear2 sigma2 · · ·
-2 > f Ó â ê lINCAR© ¥ Ö \ § ¿ 3 O ¥ ± Ø C " 3INCAR

©¥\ 1Xµ
F ERW E = f 1 f 2 f 3 · · ·
X?1>fg^4zO§K\\Xe1µ
F ERDO = f 1 f 2 f 3 · · ·
þãÓâêUzk:zUü"þãü«¹ÓâêÑ30Ú1
m"
-1 ¤Ðm
0 pdÐm
1. . . N NMethfessel-Paxton {§dÓâêUK"
3O¬áoUÚDOS§ïÆæ^Blöchlo¡N{§
=ISMEAR=-5"´ù{duvké>fÜ©Óâ?1C©O§
¤±é7áåOØ § éNKØ"7áµþO
æ^Methfessel-Paxton{"
4.4.32 LREAL
LREAL= .F ALSE.|.T RU E.|On|Auto
LREAL
%@µ.FALSE.
LREALû½ÝKö3¢m?1´3m?1"
.FALSE. ÝKö3m?1
.TRUE. ÝKö3¢m?1
On ÝKö3¢m?1§ÝKö?1 `z
Auto ÝKö3¢m?1§éÝKö?1 `z
∼ 18 ∼
1oÙ VASPÑ\©
?1ÝKö´3O³ÛÜ©IO
P
ij Dij |βj ihβi |ψnk i§
ÝKÅ¼êXê±3¢m±3m¥Oµ
Ω X Ω X
hβi |ψnk i = hβi |rihrψnk i = βi (r)ψnk (r)
NF F T r NF F T r
X X
= hβi |k + Gihk + G|ψnk i = βi (k + G)CGnk
G G
4.4.33 GGA
GGA=P W |P B|LM |91|P E|RP
GGA
%@µ¨
éLDA { ) ¤ ³ ? 1GGAO " Ù À © O ½ ¦^Û«
–'é¼µ
PB Perdew-Becke
PW Perdew-Wang 86
LM Langreth-Mehl-Hu
91 Perdew-Wang 91
PE Perdew-Burke-Ernzerhof
RP revised Perdew-Burke-Ernzerhof
4.4.34 VOSKOWN
VOSKOWN= 0|1
VOSKOWN
%@µ0
VOSKOWNû½é¨'é¼´Äæ^Vosko WilkheÚNusair/ª"1æ
^ §0Ø æ ^ æ ^ I O ¨ ' é ¼ " æ ^Vosko WilkheÚNusair /
ª¨'é¼é^5Ok^"
4.4.35 DIPOL
DIPOLµ¥%I£I/ª¤
DIPOL
%@µ¨
Ooó4Ý"3VASP.3.2¥k^"
4.4.36 ALGO
ALGO´lVASP.4.5m©O\{zÀJ>f`z{m'"
ALGO = “Normal” IALGO=38Ó§=ÀJ¬Davidson`z{¶
ALGO = “Very_Fast” IALGO=48§=ÀJRMM-DIIS{¶
ALGO J ø « ½ > f ` z À § =ALGO = “Fast”§ d 3 Ð
©zæÎALGO=38§3 O¥æÎALGO=48"
∼ 19 ∼
1oÙ VASPÑ\©
4.4.37 IALGO& LDIAG

IALGOµ½>fgUO{
IALGO
LDIAGµ1fméz
LDIAG
%@µIALGO¸8 LDIAG¸.TRUE.
IALGOÚLDIAGû ½ > f g U O { "IALGO 1 ê i û
½Ì{§1êiû½3T{¥¢S¦^"IALGOí
¦^8Ú48§éXÚí¦^48"IALGO±kXeµ
-1 1 ÿ Á " Ø ¢ S $ § $ 1 ' §S§¿ÑzÜ©

1m"
5-8 FÝÍÜ(Conjugate Gradient, CG) {

CG
5 eü{
6 CG{
7 \ý?neü{
8 \ý?nCG{
44-48 3Sfm¦_íþz{(Residual Minimization Method

Direct Inversion in the Iterative Subspace, RMM-DIIS )
44 eüz
46 íþz¦ýÿ
48 ý?n íþz
3 Å¼ê±ØC§#OU(
4 Å¼ê±ØC§fm^=
15-18 CG{
fméz3CGS ?1§5¨8¿ÂcÓ"
28 CG{
fméz3CGSc?1"
38 Kosugi {£A½¬©){¤
d{3VASP 4.X ¥Ø2|±"
58 ò g d U C © þ § é g d U ¼ ? 1 g U ` z " d { é
ýNUÑéÐ(J§é7áK'Ù¦{ú"
∼ 20 ∼
1oÙ VASPÑ\©
4.4.38 NSIM
¿1O'ëê§L«kN SIM ^å`z"
NSIM
If NSIM is specified in VASP.4.4 and newer versions the RMM-DIIS algorithm
(IALGO=48) works in a blocked mode. In that case NSIM bands are optimized at
the same time. This allows to use matrix-matrix operations instead of matrix-vector
operation for the evaluations of the non local projection operators in real space, and
might speed up calculations on some machines. There should be no difference in the
total energy and the convergence behavior between NSIM=1 and NSIM6=1, only the
performance should improve.
4.4.39 ·Üëê
IMIX
IMIX = ·Üa. %@µ4
AMIX = 5·Üëê %@µ0.8
BMIX = Kerker·Ü{äÅ¥ %@µ1.0
AMIX_MAG = ^5·Üëê
BMIX_MAG = ^Kerker·Ü{äÅ¥
WC = Broyden·Ü{¥zÚ %@µ1000.
INIMIX = Broyden·Ü{¥Ð©·Üa. %@µ1
MIXPRE = Broyden·Ü{¥ýÿ·Üa. %@µ1
MAXMIX = Broyden·Üì¥;Úê %@µ-45
4.4.40 WEIMIN,EBREAK & DEPER

WEIMINµ é @ " Ó â ê u
WEIMIN
d§@"
EBREAKµ ` z ý é Ê â " U C u d
§Ê`z"
EBREAK
DEPERµ`zéÊâ
DEPER
%@µWEIMIN = 0.001 IBRON≥ 0
=0 IBRON=-1
EBREAK=EDIFF/N-BANDS/4
DEPER =0.3
ù ëê®`z§¹eØUC"
4.4.41 TIME
TIMEµIALGO5X}ÁmÚ
TIME
%@µ0.1
∼ 21 ∼
1oÙ VASPÑ\©
4.4.42 LWAVE& LCHARG

%@µLWAVE¸.TRUE. LCHARG=.TRUE.
LWAVE
´ÄÑÑÅ¼ê(WAVECAR ©)Ú>ÖÝ(CHGCAR ÚCHG)"
LCHARG
4.4.43 LVTOT
%@µLVTOT= .FLASE.
LVTOT
´ÄÑÑoÛ³(LOCPOT ©)"
4.4.44 LELF
%@µLELF=.FALSE.
LELF
´ÄÑÑ>fÛ¼ê(ELFCAR ©)
4.4.45 NPAR& LPLANE

%@µNPAR=1
NPAR
LPLANE= .T RU E.|.F ALSE.
LPLANE
ùüëê¿1Ok'"3VASP¥Jøü«¿1ª¶«é
¿1§«é²¡ÅXê¿1"kRMM-DIIS{£IALGO¸48¤|±
¿ 1 §CG { £IALGO¤ | ± ² ¡ Å X ê ¿ 1 " NPAR % @ 1 §
¿Xé²¡ÅXê¿1£IALGO¸8Ú48Ñ±¤"ë16.1!"
4.4.46 LPARD,IBAND,EINT, NBMOD,KPUSE,LSEPB & LSEPK
LPARD
LPARD = .T RU E.|.F ALSE.
IBAND = Ä
EINT = ÄUI
NBMOD = > 0|0| − 1| − 2| − 3
KPUSE = ÄK:
LSEPB = .T RU E.|.F ALSE.
LSEPK = .T RU E.|.F ALSE.
ù ëê´ OÜ©>ÖÝ"LPARD´ÄOÜ©>
Ö § LPARD.TRUE. ò ? 1 O Ü © > Ö Ý § k A « Ø Ó ª §
©OkIBAND§EINTÚNBMOD "
IBANDµ½O§XIBAND=20 21 22 23
EINTµ ½ O U I § © O U I þ Ú e " ü
ê§Xkê§K1¤U"
∼ 22 ∼
1oÙ VASPÑ\©
4.4.47 STM
STM = STM(1) STM(2) STM(3) STM(4) STM(5)
STM
%@µÃ
STM1 Ñ BardeenC q [STM Ê ë ê " 3 1 þ ë Y Ñ
Ê§©O¿ÂXeµ
STM(1) ZI
STM(2) ZI§
STM(3) ZICzm §0.1 a.u.§=0.052918 Å"
STM(4) G¥ þ ä U § = Ä~2 G2 /me < |ST M (4)| Å ¥ " d K

§3Å¼êþòÎ¼êµ
G − Gmin
φ(G) = φ(G) × 0.5 × (1.0 + cos( π))
Gmax − Gmin
Ù¥Gmin 0"
STM(5) ¤¡NCUI§=ÄEf erm ± ST M (5)eV UISÅ¼ê
yk50Z:§STM(2)AST M (1) + 49.5 × ST M (3)"
4.4.48 NBANDS
½O¥oUê§l ±½ê8§éXÚ5ù
NBANDS
N ELEC/2 + Nion /4§éXÚN ELEC/2 + Nion /2§éLÞ
7áN ELEC/2 + 2 × Nion "
4.5 STOPCAR©
STOPCAR ¥ kLSTOPÚLABORTë ê ¥ " STOPCAR© ¥
STOPCAR
¹Xe1§
LST OP = .T RU E.
VASPò 3 e g l f £ Ä Ê $ § ¿ Ñ ÑWAVECARÚCHGCAR©
"STOPCAR©¥¹Xe1§
LABORT = .T RU E.
VASPò 3 e g > f S Ê $ § ¿ Ñ ÑWAVECARÚCHGCAR©

"5¿dÑÑÅ¼êÚ>ÖÝ´ØgU§Ï ØU^5
Àz"
∼ 23 ∼
1oÙ VASPÑ\©
4.6 DENSU©
3 > f g U ¤ § § SVASPò ÖDENSU© §DENSU © ¥
DENSU
ë ê Ú ª 4.4.46 ¥ ë ê Ó § ´ LPARDë ê § õ Ü
6 . ë êLSU 5 OLPARD ^ " XLSU .TRUE.§ K ÖDENSU© ¶
XLSU.FALSE.½ öLSUØ 3 K Ø ÖDENSU© " 3 § S Ö DENSU©
§òíØd©§ÏdXJ± ÑÑ>ÖÝ{§IO
DENSU©"e¡´{ü~f"
LSU = .TRUE.
EINT = -2
NBMOD = -3
∼ 24 ∼
1ÊÙ VASPÑÑ©
1ÊÙ VASPÑÑ©
VASPÑÑ©ÌkIB!CHG/CHGCAR!WAVECAR!EIGENVALUE!DOSCAR!PAR
5.1 CHG/CHGCAR
5.2 EIGENVALUE
∼ 25 ∼
18Ù VASPO;KÚ~f
18Ù VASPO;KÚ~f
6.1 ¿1Oëê
¿1OÌ9nëêµNPAR!LPLANE±99ÏNSIM"
VASPk ü « ¿ 1 ª µ é U ¿ 1 Ú é ² ¡ Å X ê ¿ 1 "
Ð¿1JïÆü«¿1{Ó¦^§´ùÉ>f`
z { " é U ¿ 1 { kRMM–DIIS S Ý é z
{£IALGO=48¤| ± § ~ ^ CG {£IALGO=8¤ | ± é ² ¡ Å X ê
¿1{§¤± Ð¿1J§éNXïÆ¦^£IALGO=48¤"
NPARw VASPé U ? 1 ¿ 1 " % @ ¹N P AR = 1§ ¿ X é
² ¡ Å X ê ? 1 ¿ 1 §IALGO=48 ÚIALGO=8 Ñ U | ± ù { " 3 ù «
¹e§!:?n§·ûä°'O²
§ ´ z ! : I S " NPARØ u1 Ø u O o
! : êN´ § z U 3N/N P AR ! : þ ? n " X O ¥ ^ 16 !
:§NPAR=4§VASPò¬r!:©¤Xeãµ
!:Ò
0 1 2 3 bands 1,5,9,...
4 5 6 7 bands 2,6,10,...
8 9 10 11 bands 3,7,11,...
12 13 14 15 bands 4,8,12,...
ò¬3|!:þO§XU1ò¬30!1!2!3Ò!:þO§
3 ! :0 þ ò k U 1§5§9§· · · 3 O " ? Ú ½NSIM§ ¦ 3
Ó ! : þ NSIM U å ` z § = æ ^ Ý –Ý ö § ù ?
ÚJp¿1Ç"
LPLANE´K¿1,ëê"XLPLANE.true.§the data distri-
bution in real space is done plane wise"LPLANE.true. ~ FFT
ä Ï Õ § ¬ » O K 1 ² ï "LPLANE=.true. U ^ 3NGZ£ ¢ m
Z : ê ¤ u3 ∗ N/N P AR " Ó NGZX J ŃPAR ê
k|u±K1²ï"
þãnëêIâO²A: ?1ØÓ§âUu
O²`³"e¡´ ÿÁJ'Ðµ
• SGI Origin
∼ 26 ∼
18Ù VASPO;KÚ~f
LPLANE = .TRUE.
NPAR = 4
NSIM = 4
• Linux Cluster
LPLANE = .TRUE.
NPAR = number of nodes.
LSCALU = .FALSE.
NSIM = 4
6.2 (µþ
(µþ½3INCAR©p½IBRION§ë4.4.15!§Ù¦ë
êÑ±¦^%@§¤±{üINCAR©±
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
, ë ê ÍSIF§ ë \ 14.4.17! ` ² § § û ½ µ þ = À
Ü§'X´µþf´fÚÑµþ"
± \ þ Ù ¦ ë ê § X > f g U { À J !k:smearing
{"
6.3 UO
d u 3 U O k: ´ 3 m p é ¡ þ : § Ø U ? 1 g
UO§Ïd3?1UOc7L\ggUO±°(>Ö
Ý " 3 ? 1 g U O § ° ( > Ö Ý § A T òk m
¦U §X±^8 × 8 × 8gÄ)§Ók:
smearing { À ¤-5§ =Blöchl o ¡ N { " g U O > Ö
Ý©CHGCARÚOIÑ\©"3?1UO5¿
±eA:"
• 3INCAR©¥òICHARG11§14.4.8!
• XïÄNXN5§òISMEAR-5§14.4.31!
∼ 27 ∼
18Ù VASPO;KÚ~f
• 3 ? 1 U ÚDOSO §ISMEARØ U ¦ ^NMP { " Ï MP

{3;þkKÓâ§¤±¦UÚDOS´Ø(
• â ¬ Ø Ó § ½ m þ p é ¡ þ k: § ± Ã ó ò z
k: Ñ \ KPOINTS© § | ^VASPJ ø k: Ñ \ Line
ª§14.1.3!
6.4 L¡OA5¿¯K
6.5 [STM{
æ^Tersoff-Hamann.5[STM§>6ÛÝ¤'
EF
X
I∝ |Ψµ (r0 )|2 (6.1)
Eµ =EF −eV
Ù ¥V´ Ø "VASP¥ J ø O Ü © > Ö Ý£partial density¤ õ U

Ð±^5OÛÝ§e¡{ãVASP¢yùõU{"
>ÖÝOd
X X
ρ= ωk fik hψik |ψik i (6.2)
k i
§ Ù ¥ωk ´k: §fik ´ Ó â ê §ψik ´ Å ¼ ê § é A

U þ ik " § S ¥ Å ¼ ê ' C þ ¹ 3wdesÚwü a ¥ § a ½ Â
3wave.inc¥§Cþ½Â3main.F¥§ ëê½ÂL6.1"
L 6.1: VASP¥ Å ¼ ê ' ë ê ½ Â "im´ ² ¡ Å Ä C

þ§ibÚCþ§nk´k:Cþ§isp´g^Cþ
k:ê wdes%nkpts
wdes%wtkpt(nk)
Å¼êXê w%cptwfp(im,ib,nk,isp)
w%celtot(ib,nk,isp)
Óâê w%fertot(ib,nk,isp)
VASP¥ J ø O Ü © > Ö Ý A « ª § ë 14.4.46! ë ê

`²§OLDOSÚIª§Ù;.Ñ\±
LPARD = .TRUE.
ENIT = 1 2
NBMOD = -3
∼ 28 ∼
18Ù VASPO;KÚ~f
Ü © > Ö Ý O ´ g U O §VASPlWAVECAR© ¥ Ö \ Å ¼
ê&E§, òUþik UI[1 , 2 ]'§XJ1 6 ik 6 2 §Kòfik D
1§ÄKfik D0§, ^d{fik }O>ÖÝ"
O¤ 3c8¹e¬)¶PARCHG©§^vaspchg£
17.2!¤½öVASPViewer£17.1 !¤?n Ò±[STM "
6.6 O¥åÊ>No
VASP é ù « ¹ 3 § S p \ ^ m ' § ò ¥ m G > f Å ¼
êÚ>ÖÝe5§ë14.5!`²"2géÄ§S§òINCAR©
¥ISTART l0U¤1§ë14.4.7!`²§Ò±¦^ù ¥m
êâ5UY$"
6.7 ¬NoUNÈCzØ1wNo
oUOA^ÒÓØÓ¬NoUþ ¬
N ½ § ´ 3 ¢ S O ¥ ² ~ ¬ Ñ y o U N È£ ½ ¬ ~
ê¤CzØ1wy§ùÌÓ°ÝØ "¬Cz§
mÄ¥¬ACz§'X¬CK¥C§¤±3Óä
ÄU¹e²¡ÅÐm¬Oõ§ùÒØÓ¬~êoUO
°Ý´ØÓ")û{k
• O\²¡ÅäU§=òINCAR©¥ENMAXO
• O\O¥kÝ
• O\O°Ý§òINCAR©¥PRECHIGH
6.8 g^¯K
∼ 29 ∼
¢Ú
¢Ú
A ISIF, 15
ALGO, 19 ISMEAR, 18
APACO, 17 ISPIN, 12
ISTART, 12
B ISYM, 16
BLAS, 5 IWAVPAR, 15
C K
CG, 20 KBLOCK, 14
KPOINTS, 8
D
KPUSE, 22
DENSU, 24
DEPER, 21 L
DIPOL, 19 LCHARG, 22
LCORR, 16
E
LDIAG, 20
EBREAK, 21
LDOS, 28
EDIFF, 14
LELF, 22
EDIFFG, 14
LORBIT, 17
EINT, 22
LPARD, 22, 24
EMAX, 17
LPLANE, 22, 26
EMIN, 17
LREAL, 18
ENCUT, 12
LSEPB, 22
G LSEPK, 22
GGA, 19 LSU, 24
91, 19 LVTOT, 22
LM, 19 LWAVE, 22
PB, 19
M
PE, 19
MAGMOM, 12
PW, 19
RP, 19 N
NBANDS, 23
I
NBLOCK, 14
IALGO, 20
NBMOD, 22
IBAND, 22
NELECT, 17
IBRION, 14, 27
NELM, 13
ICHARG, 13
NELMDL, 13
INCAR, 11
NELMIN, 13
INIWAV, 13
NFREE, 14
∼ 31 ∼
¢Ú
NPACO, 17 AMIX_MAG, 21
NPAR, 22, 26 BMIX, 21
NSIM, 21, 26 BMIX_MAG, 21
NSW, 14 IMIX, 21
NUPDOWN, 17 INIMIX, 21
NWRITE, 11 MAXMIX, 21
MIXPRE, 21
P WC, 21
POMASS, 17
POSCAR, 10
POTCAR, 11
POTIM, 14
PREC, 12
PRECSYM, 16
PSTRESS, 15
R
RMM-DIIS, 20
RWIGS, 17
S
SIGMA, 18
SMASS, 16
STM, 23
STOPCAR, 23
SYSTEM, 11
T
TEBEG, 16
TEEND, 16
Tetrahedron, 8
TIME, 21
V
vaspchg, 29
VASPViewer, 29
VOSKOWN, 19
W
WEIMIN, 21
Z
ZVAL, 17
·Üëê, 21
AMIX, 21
∼ 32 ∼

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SCÚ¦^`²

4.4.19 IWAVPAR .............................................................................. 15

6.8 g^¯K ............................................................................ 29

2.1 3Origin2000 þSC

#CPP = /usr/lib/cc -P -DNGZhalf -Dkind8 \

2.2 3Linux Beowolf ²þSC

Ï mpi ¥ v k S C 3 X Ú % @  8 ¹ e § 7 L < ó  ½mpi¥ 

LIB = -L../vasp.4.lib -ldmy ../vasp.4.lib/linpack_double.o \

¿ 3cpp  ý ? n ë ê  ¥ \ \-DNOZTRMM Ú ò-DCACHE_SIZE=1000U

LIB = -L../vasp.4.lib -ldmy ../vasp.4.lib/linpack_double.o \

3cpp ¥ \ \-DNOZTRMM -DSCALAPACK Ú ò-DCACHE_SIZE=1000 U -

2.3 Makefile¥cppý?Èëê(pre-compiler flags)K

² Origin2000 Linux Beowolf

vasp > &look&

mpirun -np N vaspmpi > &look&

Ù ¥N ¦ ^ CPUê " 5 ¿ 7 L òvaspmpi ¶ 4 Ñ Ñ Ñ \  ©  ¥ § Ä

/usr/local/lam-6.4/bin/mpirun -np 2 /usr/local/bin/vaspmpi > & look &

Example file µ5º1

k-points along high symmetry lines

VASP ò¬31:£Γ¤Ú1:£X¤!1n:£X¤ Ú1o

k-points along high symmetry lines

0.5 0.75 0.25 ! W

cat POTCAR_Si POTCAR_H > POTCAR

2.  FFT f "P REC = High ½Accurate  § 3FFT  Ä ¤ k 

2 Restart  " Å ¼ ê lWAVECAR©  Ö \ § ¿ Ø  Å ¼ ê  N 

4.4.10 NELM,NELMIN& NELMDL

A U C Ù ¦   £ XLALGOÚLDIAG§ 4.4.37¤ "NELMINK ´  

4.4.14 NBLOCK & KBLOCK

z LNBLOCKg l f $ Ä § O   g é ' é ¼ ê §DOSÚ Ñ Ñ l f 

4.4.15 IBRION& NFREE

1,11 é>ÖÝ?1{ü í"éAÛUC¹·^"

2,12 é Å ¼ ê Ú > Ö  Ý ? 1   í"?1©fÄåÆ7Læ^d

3,13 éÅ¼ê?1 í§é>ÖÝ?1{ü í"Øí¦^"

4.4.20 ISYM& PRECSYM

4.4.22 TEBEG& TEEND

>=0 æ ^Nosé {   K X n "Nosé þ    [ L § ¥  § Ý  ª

4.4.24 NPACO& APACO

4.4.25 POMASS& ZVAL

4.4.30 EMIN& EMAX

4.4.31 ISMEAR & SIGMA

-2 > f Ó â ê lINCAR©  ¥ Ö \ § ¿ 3 O  ¥ ± Ø C " 3INCAR

Auto ÝKö3¢m?1§éÝKö?1 `z

4.4.37 IALGO& LDIAG

-1  1 ÿ Á " Ø  ¢ S $  §  $ 1  ' §S§¿ÑzÜ©

5-8 FÝÍÜ(Conjugate Gradient, CG) {

44-48 3Sfm¦_íþz{(Residual Minimization Method

4.4.40 WEIMIN,EBREAK & DEPER

4.4.42 LWAVE& LCHARG

4.4.45 NPAR& LPLANE

4.4.46 LPARD,IBAND,EINT, NBMOD,KPUSE,LSEPB & LSEPK

STM(3) ZICzm §0.1 a.u.§=0.052918 Å"

STM(4) G¥ þ   ä U § =  Ä~2 G2 /me < |ST M (4)|  Å ¥ "  d   K

STM(5) ¤¡NCUI§=ÄEf erm ± ST M (5)eV UISÅ¼ê

 yk50Z:§STM(2)AST M (1) + 49.5 × ST M (3)"

VASPò 3 e  g > f S   Ê  $  § ¿ Ñ ÑWAVECARÚCHGCAR©

IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG

• 3 ? 1 U  ÚDOSO   §ISMEARØ U ¦ ^NMP { " Ï MP

Ù ¥V´ Ø "VASP¥ J ø  O  Ü © > Ö  Ý£partial density¤ õ U 

  § Ù ¥ωk ´k:   ­ §fik ´ Ó â ê §ψik ´   Å ¼ ê § é A   

L 6.1: VASP¥  Å ¼ ê  '  ë ê ½ Â "im´ ² ¡ Å Ä  C

6.8 g^¯K ............................................................................ 29

2.2 3Linux Beowolf ²þSC

Ï mpi ¥ v k S C 3 X Ú % @ 8 ¹ e § 7 L < ó ½mpi¥

¿ 3cpp ý ? n ë ê ¥ \ \-DNOZTRMM Ú ò-DCACHE_SIZE=1000U

3cpp ¥ \ \-DNOZTRMM -DSCALAPACK Ú ò-DCACHE_SIZE=1000 U -

2.3 Makefile¥cppý?Èëê(pre-compiler flags)K

² Origin2000 Linux Beowolf

Ù ¥N ¦ ^ CPUê " 5 ¿ 7 L òvaspmpi ¶ 4 Ñ Ñ Ñ \ © ¥ § Ä

VASP ò¬31:£Γ¤Ú1:£X¤!1n:£X¤ Ú1o

2. FFT f "P REC = High ½Accurate § 3FFT Ä ¤ k

2 Restart " Å ¼ ê lWAVECAR© Ö \ § ¿ Ø Å ¼ ê N

A U C Ù ¦ £ XLALGOÚLDIAG§ 4.4.37¤ "NELMINK ´

z LNBLOCKg l f $ Ä § O g é ' é ¼ ê §DOSÚ Ñ Ñ l f

1,11 é>ÖÝ?1{ü í"éAÛUC¹·^"

2,12 é Å ¼ ê Ú > Ö Ý ? 1 í"?1©fÄåÆ7Læ^d

3,13 éÅ¼ê?1 í§é>ÖÝ?1{ü í"Øí¦^"

>=0 æ ^Nosé { K X n "Nosé þ [ L § ¥ § Ý ª

-2 > f Ó â ê lINCAR© ¥ Ö \ § ¿ 3 O ¥ ± Ø C " 3INCAR

Auto ÝKö3¢m?1§éÝKö?1 `z

-1 1 ÿ Á " Ø ¢ S $ § $ 1 ' §S§¿ÑzÜ©

5-8 FÝÍÜ(Conjugate Gradient, CG) {

44-48 3Sfm¦_íþz{(Residual Minimization Method

STM(3) ZICzm §0.1 a.u.§=0.052918 Å"

STM(4) G¥ þ ä U § = Ä~2 G2 /me < |ST M (4)| Å ¥ " d K

STM(5) ¤¡NCUI§=ÄEf erm ± ST M (5)eV UISÅ¼ê

yk50Z:§STM(2)AST M (1) + 49.5 × ST M (3)"

VASPò 3 e g > f S Ê $ § ¿ Ñ ÑWAVECARÚCHGCAR©

• 3 ? 1 U ÚDOSO §ISMEARØ U ¦ ^NMP { " Ï MP

Ù ¥V´ Ø "VASP¥ J ø O Ü © > Ö Ý£partial density¤ õ U

§ Ù ¥ωk ´k: §fik ´ Ó â ê §ψik ´ Å ¼ ê § é A

L 6.1: VASP¥ Å ¼ ê ' ë ê ½ Â "im´ ² ¡ Å Ä C

VASP¥ J ø O Ü © > Ö Ý A « ª § ë 14.4.46! ë ê