VASP^‡¦^\€H

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([email protected])
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2005 c 11  28 F

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Ãþ=ø2005c123F–4F3®÷ê^‡úiލVASPԁþ¦^§‡áu
ÃþŠö"©¥J˜ §S§Œ±Jø¦^"3ë¦^ÃþL§¥§X‘ؘ
Ù/§Œ±ëVASP=©Ãþ½email5\ÎÃþŠö"X@Ãþ, /I‡
½?U§žemailÏÃþŠö"Ãþë VASP=©manual!G. Kresse
w±9lpëþÂ8]"
ÃþÃþ­:3uéVASP^‡¦^?1\€50 §k'VASP^‡?1á
[nØÄ:žgCëƒ'©zÚ]"

8 ¹

§1 VASP^‡{ü0 2

§2 VASP§S?ÈÚSC 3
§2.1 ¤I©‡ . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3
§2.2 ?ÈSCÚ½ . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4

§3 VASP§ṠÑ\©‡ 5
§3.1 INCAR©‡ . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6
§3.2 POTCAR©‡ . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7
§3.3 POSCAR©‡ . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8
§3.4 KPOINTS©‡ . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10

§4 VASP§ṠÑÑ©‡ 11
§4.1 OUTCAR©‡ . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11
§4.2 CHGÚCHGCAR©‡ . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 13
§4.3 DOSCARÚEIGENVAL©‡ . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 14
§4.4 Ù¦©‡ . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 14

1
§5 ëꘆÀJE| 14
§5.1 ENCUT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 14
§5.2 PREC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16
§5.3 EDIFFÚEDIFFG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16
§5.4 ISTARTÚICHARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16
§5.5 GGAÚVOSKOWN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16
§5.6 ISIF . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16
§5.7 ISMEARÚSIGMA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17
§5.8 RWIGS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19
§5.9 k:ê8½k-meshŒ`z . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19

§6 áÄ5ŸOŽ{ÚÚ½ 20
§6.1 ü‡fOŽ . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20
§6.2 (ë꣬‚~êÚf ˜ëê¤`z . . . . . . . . . . . . . . . . . . . . 22
§6.2.1 {üœ¹ . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 22
§6.2.2 E,œ¹ . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 23
§6.2.3 ˜g.`z½Ü`z . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25
§6.3 (ÜU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 26
§6.4 gU>Ö—Ý . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 26
§6.5 U‘( . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 28
§6.6 >f—Ý . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 29
§6.7 á^55ŸOŽ . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30
§6.8 L¡NXOŽ . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 31
§6.8.1 áN5ŸOŽ . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 31
§6.8.2 slab.E . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 31
§6.8.3 L¡NX(`z . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 32
§6.8.4 L¡NX5ŸOŽ . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 33

§7 tools¥§S`² 33
§7.1 murn.f . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 33
§7.2 gk.fÚpbnd.f . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 34
§7.3 split dosÚvp . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 35

§1 VASP^‡{ü0

VASP´Vienna Ab-inito Simulation Package §§´Äu—ݍ¼nØe¿|^²

¡Å³{?1lÞ©fÄåÆÚ1˜n>f(OŽ^‡§´8cá[Ú
OŽÔŸ‰ÆïÄ¥š~61û^^‡ƒ˜"†Car-Parrinello ©fÄåÆ(MD)ØÓ´§
§3z‡MDžmÚS°(¦)NX]žÄ"3°(OŽf¤ÉåÚNXA
åÜþ éf ˜?1´þ¦ƒˆ]žÄ"élf¢Úd>fƒmƒpŠ^æ

2
^Vanderbilt‡^³(ultra-soft Vanderbilt pseudopotentials, US-PP)½M\ÝKŐ{(projector-
augmented wave method, PAW)5£ã§Ïd3?n¹LÞ7ჽ±ÏL¥1˜üƒ
NXžUŒŒ~OŽ¤I‡²¡Åê8"
‡<@, VASP†Óa>f(OŽ^‡ƒ' äkŒ`:3uµ

• §Jø ±ÏL¥A܃³§ù ³¿²Lc[ÿÁ¶Ò´äkŒ^

5š~p³¥"

• ¢y`zŽ{(RMM-DISS, blocked DavidsonÚ
ÝFÝ{)Çp ­½5Ð"

• ,vkã/.¡§´¦^© [§\€¯"

• ¤|±OŽÅ²(üÅ!OŽ8+!‡?IþOŽÅڇ?•þOŽÅ)š~2§A
3¤ke(IntelPentiumX!AthlonXCPU!DECAlphaÅ)OŽÅì
þÑkš~p$1Ç"

VASP^‡äkrŒOŽõU§V)/ù§§äk±eõUµ

• æ^±Ï5>.^‡(½‡œ.)?nf!©f!ìq!B’‚(½+)! !¬N!
O¬Úý5᧱9L¡NX!—NXÚN¶

• OŽá(ëê( , ,¬‚~ê§f ˜)Ú.¶

• OŽáG§ÚåÆ5Ÿ(N5þÚ5~ê)¶

• OŽá>f((U?!>֗ݩÙ!U‘!>f—ÝÚELF)§¿«á¥
zÆ A¶

• lÞ©fÄåÆ[¶

• OŽá1Æ!^ÆÚ¬‚ÄåÆ5Ÿ¶

• 8c3mu§OŽá-u(GWOâf?)¡5Ÿ"

8cVASP^‡3¥I/«˜“nû´®÷ê^‡úi(http://www.hongcam.com.cn)§
XJsŽ ïVASP^‡Œ±éXTúi"

§2 VASP§S?ÈÚSC

e¡±VASP4.6‡~§0 ÙG1Œ‰1¬?ÈSC"

§2.1 ¤I©‡
• VASP “èµvasp.4.6.tar.gzÚvasp.4.lib.tar.gz

• êÆ¥µLAPACKÚBLAS (http://www.netlib.org/)§
½mkl(Üintelfotran?Èì^)§
½ATLAS (http://math-atlas.sourceforge.net/)§
½Lib GOTO (http://www.cs.utexas.edu/users/flame/goto/)

3
 • Fortran?ÈìµPGI fortran –4.0±þ‡(http://www.pgroup.com/)§
½Intelifc (8.0±þ‡´ifort, http://www.intel.com/software/products/compilers/flin/)"

§2.2 ?ÈSCÚ½
VASP?Èæ^´makefile5?1§XJ\éLinux^‡SCØÙG§Œ±k3Intelnet
þ^google5|¢' c/makefile linux )”5Ö¿ƒ'SN"
e¡æ^PGI fortan?Èìpgf90!ATLASêÆ¥éVASP4.6?1?È"ùpb½®²SC
Ð fortran?È짤k©‡Ñ˜3/home/xxxx/VASP SRC8¹e§Åì´LinuxRedhat9.0ö
ŠXÚ"

• e1atlas3.6.0 Linux P4SSE2.tar.gz§¿^Xe·-)ص

tar xzvf atlas3.6.0_Linux_P4SSE2.tar.gz

)Ø ˜‡8¹Linux P4SSE2§3d8¹ek‡libf8¹§Tlibf8¹¥©‡
libatlas.a, libcblas.a, libf77blas.a, liblapack.a, ù Ò´?Èvaspž¤I‡êÆ¥©‡
ƒ˜"

• ^Xe·-)Øvasp.4.6.tar.gzÚvasp.4.lib.tar.gzµ

tar xzvf vasp.4.6.tar.gz

tar xzvf vasp.4.lib.tar.gz

)Ø ©O8¹vasp.4.6Úvasp.4.lib§8¹vasp.4.6¥©‡´vasṗ “è§vasp.4.lib´
?ÈvaspžI‡˜ A½êÆ¥§S§3ùü‡8¹¥Ñk?Ȟ¤^makefile©
‡§éÅìÚfortran?Èì§ÀJƒAmakefile"

• ?\vasp.4.lib8¹§ÀJmakefile.linux pg§¿r§€¤makefile§, \make·-m

©?È"‡·-Xeµ

cd vasp.4.lib
cp makefile.linux_pg makefile
make

?Ȥõ §libdmy.a©‡"

4
 • òÑvasp.4.lib8¹§?\vasp.4.68¹§ÀJmakefile.linux pg§¿r§€¤makefile§?
6makefile©‡§ÏL?U311291?ATLASHOMECþDŠ§˜§Šc¡)
ØLinux P4SSE2¤38¹(/home/xxxx/VASP SRC/Linux P4SSE2)"?UcSN:

# Atlas based libraries

ATLASHOME= $(HOME)/archives/BLAS_OPT/ATLAS/lib/Linux_ATHLONXP_SSE1/
BLAS= -L$(ATLASHOME) -lf77blas -latlas

?U SNµ

# Atlas based libraries

ATLASHOME= $(HOME)/VASP_SRC/Linux_P4SSE2/lib/
BLAS= -L$(ATLASHOME) -lf77blas -latlas

?U makefile©‡§ \make·-m©?Èvasp"‡·-µ

cd ..
cd vasp.4.6
cp makefile.linux_pg makefile
?6?Umakefile©‡
make

?Ȥõ §ÒŒ±VASP^‡G1Œ‰1©‡vasp¬"XJ‡?Èmakeparam
¬(ù´VASP˜‡óä)§Œ±$1make makeparam·-5"

• ±rootáÒ¹Åì§r¤õ?ÈVASPvasp˜/bin8¹e§K?ۘ‡ÊÏ^
rь±¦^vasp"džvaspŒ±¤u˜‡linux·-5¦^ §Ø2I‡rvasp€
cOŽ8¹e"

§3 VASP§ṠÑ\©‡

VASP§ṠÑ\©‡kINCAR, POTCAR, POSCARÚKPOINTS"INCAR©‡››

vasp?1Û«5ŸOŽ§POTCAR©‡¹
NX¥ˆaƒ³§POSCAR©‡£ã
¤OŽNX¬œë꣝)Ä¥½²£¥þ§¬‚~ê§f ˜&E¤§KPOINTS£
ã ،Ùp
«¥k:§=k:˜"

5
§3.1 INCAR©‡

d©‡››vasp?1Û«5ŸOŽ§±9˜ OŽ{¥˜ ­‡ëê"Ù¥'

cŒ±©XeAaµ

• é¤OŽNX?15ºµSYSTEM

• ½ÂXÛÑ\½EЩ>֗ÝÚżêµISTART, ICHARG, INIWAV

• ½Â>f`zµ

– ²¡ÅƒäÄUÚM\>֞ƒäŠµENCUT, ENAUG
– >fÜ©`z{µALGO, IALGO, LDIAG
– >֗ݷܐ{µIMIX, AMIX, AMIN, BMIX, AMIX MAG, BMIX MAG, WC,
INIMIX, MIXPRE, MAXMIX
– gUS“ÚêÚÂñIOµNELM, NELMIN, NELMDL, EDIFF

• ½Âlf¢½f`zµ

– f ˜`z{!£ÄÚÚÚêµIBRION, NFREE, POTIM, NSW

– ©fÄåƃ'ëêµSMASS, TEBEG, TEEND, POMASS,NBLOCK, KBLOCK,
PSTRESS
– lf¶þÂñIO:EDIFFG

• ½Â—ÝÈ©{Úëê:

– smearing{ÚëêµISMEAR, SIGMA
– OŽ—ÝžUþ‰ŒÚ:ê:EMIN, EMAX, NEDOS
– OŽ©Å—ÝëêµRWIGS, LORBIT

• Ù¦µ

– OŽ°Ý››:PREC
– ^5OŽ:ISPIN, MAGMOM, NUPDOWN
– †'é¼ê:GGA, VOSKOWN
– OŽELFÚoۍ³:LELF, LVTOT
– (`zëê:ISIF
– "Ù¦Ñ§žë„VASP=©manual"

˜„‡˜' cµSYSTEM, ENCUT, ISTART, ICHARG, PREC, ISMEAR, SIGMA"

éOŽØÓ5Ÿ§2, O\ƒA' c"
~fµ

6
 General:
SYSTEM = fcc Si !gUOŽfcc(Si
ISTART = 0 !m©#OŽ
ICHARG = 2 !lf>֗ݭUEЩ>֗Ý
ENCUT = 240 !²¡ÅƒäÄU
ISMEAR = 0; SIGMA = 0.1 !æ^Gaussian smearing{§Ð°0.1eV
PREC = Accurate !OŽ°Ý

§3.2 POTCAR©‡

³©‡§­‡Ñ\©‡ƒ˜"³¥¥³©‡Œ±?1Xe©aµ

• Šâ{ØÓkUltra-soft³(USPP)ÚÝKM\ų(PAW)

• Šâ†'é¼êØÓkLDAÚGGA(qŒ±2©PW91ÚPBE)

• Šâ?n ŒkA, A svÚA pvØÓ

• ŠâENMAXŒkA, A sÚA hØÓ

ùpA´ƒ¶¡"
XÛO?
XJ\<³©‡‚ª^ƒA·-rˆƒ³Ü¿˜‡©‡POTCAR¥:

• ´±Z*橇§^·-µ
zcat POTCAR.Z >>aa

• ´)Ø ©‡POTCAR§^·-:
cat POTCAR >>aa
£kõafž§UPOSCAR©‡ˆaf^S§g¦^þ¡·-§rƒAf
POTCAR.ZÜ¿aa©‡¥¤

• , raa©‡£‡OŽ8¹¥(mv aa OŽ8¹/POTCAR).

5ºµ3?n^5᧤OŽNX¹kw7á!wè7á!±ÏL†>3dLÞ
ƒ!JXÚXƒž§í^PAW³§OŽ°ÝkJp"3æ^‡³(USPP)ž§¦
^PW91GGAž§í˜VOSKOWN = 1"3æ^PAW³ž§˜„í^LDAÚPBE"
e¡‰ÑPAWéØÓƒ§æ^Û«a.PAW±9ENCUTŠ–‡õ§¤L‚§
øÀJ³žŠë£e¡A‡L‚¥§NL«3˜„œ¹eÄÀ^ù«a.PAW³§
L‚¥êiL«´ƒäÄUŠ§ù˜Ü©SN´ëG.Kressew¥SN¤µ
5ºµX dL«´§d>fŠŒ5?n" pOŽ°Ý§˜„íæ
^X d³"X hL«T³'M§´ƒäÄU‡^錧§‚˜„´^¹kùaf
zÔOŽ¥§ JpOŽ°Ý"Ù¥Si h˜„^3¹Si£œá¥"
5ºµù ƒ˜„éJz§AO´†>K5érƒ£'XF¤(ܞ§OŽ
Ø Ñ'Œ"X svL«rs>fŠŒ?n§X pvÄrp>fŠŒ5?n"

7
 Bh 700 Ch 700 Nh 700 Oh 700 Fh 700
B 318 C 400 N 400 O 400 F 400
Bs 250 Cs 273 Ns 250 Os 250 Fs 250
Al 240 Si 245 P 270 S 280 Cl 280
Al h 295 Si h 380 Ph 390 Sh 402 Cl h 409
Ga 134 Ge 173 As 208 Se 211 Br 216
Ga d 282 Ge d 287
Ga h 404 Ge h 410
In 95 Sn 103 Sb 172 Te 174 I 175
In d 239 Sn d 241
Tl 95 Pb 98 Bi 105
Tl d 239 Pb d 237 Bi d 242

L1

H 250
Hh 700
Li 140 Be 300
Li sv 271 Be sv 308
Na 81 Mg 210
Na pv 300 Mg pv 265
Na sv 700

L2

5ºµÀJ¦^X pv!X sv„´X³§˜‡†\‡OŽ°Ýk'§, éù

ƒ3ÀJ‡5¿ µ

• 3dƒ§˜„À^X pv§´X³´U‰Ñ'Ün(J"

• 4dƒ§´k¯K§rí^X svÚX pv³"

• 5dƒ§du5p>fۍzér§lHfƒm©§Œ±À^X³§íÀ^ØÓ
³§?1ÿÁ˜e§, À^Ü·³"

5ºµXJf>f´itinerant£Ñ£¤§KŒ±?n¹ù ƒNX"XJf>f´Û5
ér£Ò´r'éA¤§OŽÑy¯K†˜ LÞ7ázÔ£'XNiO, V2 O3 ÚFeO¤
ž˜"

§3.3 POSCAR©‡

£ã¤OŽNX¬œëê,f‡ê9¬œ¥f ˜§±9©fÄåÆOŽžf
Щ„Ý(Ø~^)"

8
 Ti 178 V 192 Cr 227 Mn 269
Sc sv 222 Ti pv 222 V pv 263 Cr pv 265 Mn pv 269
Mo 224 Tc 228
Y sv 211 Zr sv 229 Nb pv 207 Mo pv 224 Tc pv 228
Hf 220 Ta 223 W 223 Re 226
Hf pv 220 Ta pv 223 W pv 223 Re pv 226

Fe 267 Co 267 Ni 269 Cu 273 Zn 276

Fe pv 293 Ni pv 367 Cu pv 368
Ru 213 Rh 228 Pd 250 Ag 249 Cd 274
Ru pv 230 Rh pv 271 Pd pv 350
Os 228 Ir 210 Pt 230 Au 229 Hg 233
Os pv 228

L3

Ce 300 Pr 252 Nd 253 Pm 258 Sm 225 Eu 249 Gd 256

Tm 257 Yb 291 Lu 255

La 219 Ac 169 Th 247 Pa 252 U 252 Np 254 Pu 254

La s 136 Ac s 119 Th s 169 Pa s 193 Us 209 Np s 210 Pu s 211

L4

~fµ

Si-fcc !5º1§{á£ãNX
5.43 !Ä¥ ˜Xê,Œ@´¬‚~ê
0.00 0.50 0.50 !ĥر ˜Xê §†þ˜1Š˜å£ãÄ¥
0.50 0.00 0.50
0.50 0.50 0.00
2 !f‡ê
Direct !L«f‹I´ƒéuÄ¥‰Ñ.
0.00 0.00 0.00 !f ˜
0.25 0.25 0.25

1Ô1´Ci1mÞ§KL«e¡‹I´±k(‹IX5‰Ñ‰fýé‹I£
ر 11 ˜Xê ‹IŠ¤"'Xþ¡~fŒ±æ^e¡ªµ

9
 Si-fcc !5º1§{á£ãNX
5.43 !Ä¥ ˜Xê,Œ@´¬‚~ê
0.00 0.50 0.50 !ĥر ˜Xê §†þ˜1Š˜å£ãÄ¥
0.50 0.00 0.50
0.50 0.50 0.00
2 !f‡ê
Carti !L«f‹I´±k(‹IX‰Ñ‹I.
0.00 0.00 0.00 !f ˜
0.25 0.25 0.25

§3.4 KPOINTS©‡

˜Ùp
«k:‚Œ½U‘(OŽž÷p顐•k:µ

• ÃÄÑ\=g½Âˆ‡k:‹IÚ­µí3U‘OŽž^§Ù¦œ¹eØæ^
ù«{"3 ¡U‘(OŽ¬[0 XÛOÃÄÑ\k:"
~f:

k-points along high symmetry lines !5º1§ÃAO¿Â

11 !÷G-XAÏ:ƒm11‡k:
Reciprocal !ˆk:ƒéu‚fÄ¥5
0.00 0.00 0.00 1.00 !k:‹IڃA­
0.05 0.00 0.05 1.00
,,.
0.50 0.00 0.50 1.00

• Line-modeµ3OŽU‘ž^(4.6±þ‡â|±)"
~fµ

k-points along high symmetry lines !5º1§ÃAO¿Â

10 !÷G-XAÏ:ƒm)10‡k:
Line-mode !§SgÄ)AÏk:mk:
Reciprocal !ˆk:ƒéu‚fÄ¥5
0.00 0.00 0.00 !Gamma
0.50 0.00 0.50 !X

J«µXJk:´ƒéuk(†‹IX§K1o1UCartesian(±i1cmÞ?Û
cь±)

10
 • §SgÄ)k:µ~^§½Â‚Œ
~fµ

Automatic generation !5º1

0 !gÄ)k:§ù˜17L0
Monhkorst-Pack !Monhkorst-Pack{)k:
9 9 9 !3ˆ‡Ä¥•þ©ˆÄ¥:ê
0.0 0.0 0.0 !´Ä£Ä‚:±9£Äõ(ùpØ£Ä)

J«µ˜„ˆÄ¥•þ©êÛꧦ)k:´±Gamma:¥%"Šâ
Ä¥á5˜Ü·©ê"
é8¬X:æ^Gamma centered‚
~f:

Automatic generation !5º1

0 !gÄ)k:§ù˜17L0
Gamma !²(½Â±Gamma:¥%,ŠâM-P{)k:
9 9 7
0.0 0.0 0.0

§4 VASP§ṠÑÑ©‡

VASPÑÑ©‡Ì‡kOUTCAR, CHG, CHGCAR, WAVECAR, DOSCAR, EIGENVAL,

OSZICAR, CONTCAR, PCDAT, IBZKPT, XDATCAR"

§4.1 OUTCAR©‡

OUTCAR©‡¹ vaspOŽ
ýŒÜ©(J§zÚS“[œ¹"e¡0
XÛlOUTCARј k^&Eµ

• w¤OŽNXNȧ¦^e¡·-:
grep -volume.OUTCAR
Xeaq(J

volume/ion in A,a.u. = 32.92 222.17

volume of cell : 65.84

11
 1˜1‰ÑNXNÈ©O±Å3 /atomÚa.u.3 /atomü "11‰ÑNXNÈ´
±Å3 /unit cellü "

• w¤OŽNXoU§¦^e¡·-:

– ISMEAR = -5ž§Free energy TOTEN´†energy without entropy´ƒ§K^:

grep -TOTEN. OUTCAR

Xeaq(J

free energy TOTEN = -7.910804 eV

– ISMEARuÙ¦Šž§Free energy TOTEN´†energy without entropy´Øƒ

§K^

grep -entropy=. OUTCAR

Xeaq(J

energy without entropy= -7.910804 energy(sigma-$>$0) = -7.910804

3OŽNX(ÜUž§NXoUenergy without entropy ¡Š"

£XÛO
ŽNX(ÜU§3 ¡¬[0 ¤

• w¤OŽNX¤’U?§¦^e¡·-:

grep ’Fermi’ OUTCAR | tail -1

Xeaq(Jµ

12
 BZINTS: Fermi energy: 6.171330; 20.000000 electrons

þ˜1¥1˜‡êÒ´NX¤’U?§1‡êÒ´NXod>fê"
5ºµéŒNNX§VASPd‘ºŠ¤’U?"é¥y7á5NX§¤’U?
Ò´TNXý¢£äkÔn¿Â¤¤’U?"

• w¤OŽNX‚fÄ¥§3æ^viéOUTCAR?6ž§^e¡·-5é

g/reciprocal lattice vectors ½ g/recip

• w¤OŽNX¥fÉ圹§3æ^viéOUTCAR?6ž§^e¡·-5é

g/TOTAL-FORCE

f¤Éåü ´eVangstrom"

§4.2 CHGÚCHGCAR©‡

ùü‡Ñ´‰Ñ NX>֗ݩ‡§§‚SN´ƒÓ§´cö‰Ñêâ
°Ý‡' ö°ÝÑ$˜ "e¡´CHGCAR©‡~fµ

Au-Zn_zig
1.00000000000000
15.000000 0.000000 0.000000
0.000000 15.000000 0.000000
0.000000 0.000000 6.600000
1 1
Direct
0.000000 0.000000 0.000000
0.000000 0.000079 0.500000

160 160 72
0.18441120499E+05 0.17909524567E+05 0.16406959292E+05 0.14179806898E+05 0.11554638997E+05
0.88581841033E+04 0.63620171557E+04 0.42583169365E+04 0.26537018923E+04 0.15676950926E+04
...................................

d©‡Þ91‰ÑNX¬‚ë꧆POSCAR¥SNăӧ3111¥n‡ê©
O´NGX, NGY, NGZŠ§§‚L«3n‡Ä¥•þ§é¤OŽœ?1©§NGX
* NGY * NGZ‡:§¤OŽœ¥>֗Ý^˜‡n‘Ý A(NGX, NGY, NGZ)5Ñ"

13
 ùü‡©‡3zÚS“L§¥Ñ¬#£Ø 3INCAR©‡¥k˜ICHGAR=11½12 ¤"
²LS“ gUCHGÚCHGCARŒ±^5xã©Û¡>֗ݩ٣Xۉ§3 ¡
¬[0 ¤"3 ¡Ú½¥U‘(Ú—Ýž§¤Ö\>֗ݩ‡CHGÚCHGCAR7
L´²LS“gU©‡"

§4.3 DOSCARÚEIGENVAL©‡

DOSCAR‰Ñ¤OŽNX>f—ݧEIGENVAL‰Ñ´¤OŽNXŠ"ù
ü‡©‡¥UþŠ§Ñ´ýé§ Ø´±¤’U?Šë":"

§4.4 Ù¦©‡
• WAVECAR‰Ñ´¤OŽNX>fżê§?›©‡§ØŒ?6"

• OSZICARzgS“½lf£Äœ¹{ü®o"

• CONTCAR‰Ñlf?1¶þž§zg£Ä NX¬‚ë꧆POSCARSNƒÓ"
3éNX?1¶þ½©fÄåÆOŽž§ CONTCARŒ±†€¤POSCAR§
?1 ¡OŽ"

• PCDATÚXDATCAR‰Ñ k'©fÄåÆ[¥˜ (J§'Xpair correlation ¼

ê"

• IBZKPT‰Ñ´ØŒÙp
«k:‹I"

§5 ëꘆÀJE|

e¡é˜ ̇' c˜?1`²"

§5.1 ENCUT

²¡ÅƒäÄU"æ^%@Š„´ÃÄÑ\"í‰{´æ^ ö§3?Û5Ÿ
OŽƒc§?1ENCUTÂñœ¹OŽ§dd5(½˜‡Ü·ƒäÄUŠ§, ÃÄ/
˜"
e¡±7fœ(Si¿æ^USPP!LDA~§?1`²µ
ÙPOSCAR©‡µ

Si-Diamond
5.430
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
2
Direct
0.0 0.0 0.0
0.25 0.25 0.25

14
 ÙKPOINTS©‡µ

Automatic generation
0
Monhkorst-Pack
9 9 9
0.0 0.0 0.0

^5?1OŽshell §Sµ

#!/bin/sh
rm WAVECAR
for i in 150 200 250 300 350 400
do
cat > INCAR <<!
SYSTEM = Si-Diamond
ENCUT = $i
ISTART = 0 ; ICHARG = 2
ISMEAR = -5
PREC = Accurate
!
echo "ENCUT = $i eV" ; time vasp
E=‘grep "TOTEN" OUTCAR | tail -1 | awk ’{printf "%12.6f \n", $5 }’‘
echo $i $E >>comment
done

OŽ¤ comment©‡§§Ñ 3z‡ENCUTžOŽƒAoU"SNXeµ

150 -11.900655
200 -11.938864
250 -11.944599
300 -11.945248
350 -11.945503
400 -11.945622

oUCz30.001eV†mÒv "3ù‡~f¥§Ïd§ÀJENCUT = 250 eV"

5¿Ì‚1˜‡Š§˜„POTCAR¥ENMAX(XJkõ‡ENMAX§K^Ù¥Œ
˜‡)§Ì‚m ˜„50 eV", 3éNXCNÈ(`zž§ÐyENCUT´
ENMAX1.3§±B˜‡Ün°Ý"´æ^±þ{²L`zENCUT˜„
Œ±÷vd^‡"

15
§5.2 PREC

PREC´››OŽ°Ý­‡˜‡ëꧧû½ ENCUT!FFT‚Œ!ÚROPT
%@Š"ŒUŠLow, Medium, High, Normal, Accurate ( ü‡U34.5±þ‡¥â
åŠ^)"3˜„OŽžíµ4.5‡¥^Normal§4.4‡¥^Medium"‡JpåÚStress
tensorOŽ°Ýž§Œ±æ^High½Accurate§¿ÃĘENCUTŠ"

§5.3 EDIFFÚEDIFFG

EDIFF´>f(Ü©gUS“Ì‚ž§ä´ÄgU ^‡§þgÚcügS“
¥oUÚŠCzÑuEDIFF§K>f(Ü©S“Ì‚ÊŽ"XJEDIFF = 0§K?
1NELMÚS“ ʎS“"%@Š1E-4§˜„œ¹vk7‡˜Š"
EDIFFG´››lfÜ©¶þ§lf¶þ3þÚÚcÚ¥oUCzuEDIFFG§
Klf¶þʎ"Ù%@ŠEDIFF*10"5¿´µkEDIFFGKê§â´^5››lf¶
þž§lf½f¤Éå"EDIFFGŒ±0§KL«lf¶þNSWÚ Òʎ"EDIFFG3
©fÄåÆ¥ØåŠ^"

§5.4 ISTARTÚICHARG

ùü‡' c©O½Â XÛïЩżêÚ>֗Ý!Ö\þ˜gżêÚ>

֗Ý"VASPmanualþù õ«œ¹§ùpí‰{´µ3?1U‘(!>f—
Ý5ŸOŽž§˜ISTART = 1, ICHARG = 11¶Ù¦œ¹§˜„јISTART =
0, ICHARG = 2"XJduä>½Ù¦œ¹§§Sʎ$1 §´qŽXOŽ§dž
3INCAR˜ISTART = 1§ICHARG = 1§Ù¦ëêØC§©‡Ø^Ä"

§5.5 GGAÚVOSKOWN

GGA' cL«†'é¼êæ^2ÂFÝCq"GGA = 91ž§L«æ^Perdew -

Wang 91†'é¼ê¶GGA = PE§L«æ^Perdew-Burke-Ernzerhof †'é¼ê£U
^34.5±þ‡¤"GGAÀJ˜½‡†³a.ƒ˜—§Ò´`3æ^LDA³ž§Ø
U½ÂGGA§, æ^PW91³§ØU½ÂGGA = PE"VOSKOWN´L«3?n
†'é¼êž§æ^Û«Súª"VOSKOWN = 1§æ^Vosko Wilk and NusairJÑS
úª§§˜„´5?nGGA¥'é¼ê§Ïd3æ^PW91GGAž§A˜VOSKOWN
= 1"Ù¦œ¹e§Œ±Ø7˜VOSKOWN§ d§Sæ^%@Š"

§5.6 ISIF

ISIF´˜‡š~k^ëê§^5››(ëê`z"IBRION = 0ž§Ù%@Š0§
Ù¦œ¹e2"
Trace onlyL«=koØå´(§oØ叴3OUTCAR©‡¥ù˜1/external pressure
= ... kB0‰Ñ"3éœNȽ/G?1`zž§ENCUT‡ÑŒ˜ £'X1.3
* ENCUT%@Š½ö˜PREC = High¤±žØPulay Stress—Ø "

16
 ISIF OŽf OŽœ f ˜ UCœ UCœ
¤Éå stress tensor ¶þ /G NÈ
0 ´ Ä ´ Ä Ä
1 ´ trace only ´ Ä Ä
2 ´ ´ ´ Ä Ä
3 ´ ´ ´ ´ ´
4 ´ ´ ´ ´ Ä
5 ´ ´ Ä ´ Ä
6 ´ ´ Ä ´ ´
7 ´ ´ Ä Ä ´

L 5 ISIFŒUŠ±9ƒA¿g

§5.7 ISMEARÚSIGMA

ISMEAR^5(½XÛ½^Û«{5˜z‡Å¼êÜ©Ókêfnk "3æ^k
§Ý{˜fnk ž§smearing{¥smearing°Ýσ"§‚%@Š©OISMEAR = 1,
SIGMA = 0.2"ŒUŠ-5, -4, -3, -2, -1, 0, N£NL«ꤧ˜„é^-2Ú-3"

• ISMEAR = -5§L«æ^Blöchl?o¡N{"

• ISMEAR = -4§L«æ^o¡N{§´vkBlöchl?"

• ISMEAR = -1§L«æ^Fermi-Dirac smearing{"

• ISMEAR = 0§L«æ^Gaussian smearing{"

• ISMEAR = N§L«æ^Methfessel-Paxton smearing{§Ù¥N´L«d{¥ê"

˜„œ¹N1Ú2ÒЧ Œõꜹ§N = 1Ú2‰Ñ(JéC"

5¿µ?1?Û·OŽ½—ÝOŽ§ k:ê8Œu4ž§ISMEAR = -5¶duœ

Œ k:ê8£u4‡¤ž§ISMEAR = 0§¿˜˜‡Ü·SIGMAŠ", éŒN½
ýNOŽ£ØØ´·„´(`z¤§ISMEAR = -5¶NX¥y7á5ž§ISMEAR
= 1Ú2§±9˜˜‡Ü·SIGMAŠ"3?1U‘(OŽž§ISMEARÚSIGMA^%@
ŠÒÐ"˜„`5§ÃØ´éÛ«NX§?1Û«5ŸOŽ§æ^ISMEAR = 0§¿ÀJ˜
‡Ü·SIGMAŠÑUÜn(J"
æ^ISMEAR = 0½Nž§XÛ`zÀJSIGMAŠº
±fcc(Al§æ^LDA!USPP~5?1`²µ
ÙPOSCAR©‡

Al-fcc
5.430
0.0 0.5 0.5

17
0.5 0.0 0.5
0.5 0.5 0.0
2
Direct
0.0 0.0 0.0
0.25 0.25 0.25

ÙKPOINTS©‡µ

Automatic generation
0
Monhkorst-Pack
9 9 9
0.0 0.0 0.0

^5(½SIGMA §Srun sigma§ÙSNµ

#!/bin/sh
rm WAVECAR
for i in 0.10 0.12 0.14 0.16 0.18 0.20 0.22 0.24 0.26 0.28 0.30
do
cat > INCAR <<!
SYSTEM = Al-fcc
ENCUT = 250
ISTART = 0 ; ICHARG = 2
ISMEAR = 0; SIGMA = $i
PREC = Accurate
!
echo "SIGMA = $i eV" ; time vasp
TS=‘grep "EENTRO" OUTCAR | tail -1 | awk ’{printf "%12.6f \n", $5 }’‘
echo $i $TS >>comment
done

OŽ comment©‡§ÙSNµ

0.10 -0.003426
0.12 -0.004408
0.14 -0.005645
0.16 -0.007127
0.18 -0.008833
0.20 -0.010763
0.22 -0.012928
0.24 -0.015336
0.26 -0.017988
0.28 -0.020878
0.30 -0.023999

18
ÀJentropy T*S EENTROŠ¥@‡¤éASIGMA"d~f¥§KÀJSIGMA = 0.1"
ISMEAR = 1½2ž§Œ±Uù‡~f5?1", §k:ê8Cz §dSIGMA Š¬
‡2?1`z"

§5.8 RWIGS

Wigner SeitzŒ»§^3OŽ©Å—ݱ9zŠU‘éAżêUspdژÝKž"
RWIGS = 1.2 1.5 ,,UPOSCAR©‡¥zaf^SƒA/‰Ñ"¦+3VASPmanual¥
‰Ñ ˜‡oKµNRWIGSŠ§¿OŽ §u3OUTCAR©‡¥§zafWigner
Seitz¥NȃÚAÑC†œNÈ"NX¥kõafž§˜„éJN§Ï~҆
POTCAR©‡¥±Åü RWIGSŠ"

§5.9 k:ê8½k-meshŒ`z

±fcc(AlOŽ~?1`²µ
INCAR±˜„‰·OŽžœ¹5˜"

SYSTEM = Al-fcc
ENCUT = 250
ISTART = 0 ; ICHARG = 2
ISMEAR = -5
PREC = Accurate

ù‡`zL§Œ±^e¡ §Srun k5¤µ

#!/bin/sh
rm WAVECAR
for i in 5 7 9 11 13 15
do
cat > KPOINTS <<!
Automatic generation
0
Monhkorst-Pack
$i $i $i
0.0 0.0 0.0
!
echo "k mesh = $i x $i x $i" ; time vasp
E=‘grep "TOTEN" OUTCAR | tail -1 | awk ’{printf "%12.6f \n", $5 }’‘
KP=‘grep "irreducible" OUTCAR | tail -1 | awk ’{printf "%5i \n", $2 }’‘
echo $i $KP $E >>comment
done

OŽ k:ê8†UþéAŠ§oUCz30.001eV†mҚ~v §, dd5À

JÜ·k:ê8"

19
 §6 áÄ5ŸOŽ{ÚÚ½

3OŽc§‡²(æ^´Û«³¶²¡ÅƒäÄUõŒ¶k:‚õ¶æ^Gaussian-
,Fermi-smearing{½Methfessel-Paxton smearing{ž§SIGMAõŒ¶OŽ¤À°ÝPREC¶
æÛ«†'é¼ê"
, §3zÚOŽ §‡Æ¬©‡£INCAR, KPOINTS, POSCAR, OUTCAR±9Ù¦
†¤OŽ5Ÿƒ'©‡DOSCAR, EIGENVAL¤"'X·OŽ gU>֗
ݧŒ±ïá8¹scf§, rINCAR, KPOINTS, POSCAR, OUTCAR, CHGCAR, CHG
e5§ùŒ±æ^e¡·-5¤µ

mkdir scf
tar czvf chg.tgz CHG*
cp INCAR KPOINTS POSCAR OUTCAR chg.tgz scf/.

J«µduCHGCAR©‡'Œ§Ø ±~^˜m"‡^ž§rchg.tgz)Ø
Ҍ±^ "
'XOŽU‘(§Œ±ïá8¹band§, rINCAR, KPOINTS, POSCAR, OUT-
CAR, EIGENVAL, syml©‡e5§ÏLe¡·-5¤µ

mkdir band
cp INCAR KPOINTS POSCAR OUTCAR EIGENVAL syml band/.

, ?\8¹bande¡^pbnd.x§S5?nEIGENVAL"
'XOŽ>f—ݧŒ±ïá8¹dos§, rINCAR, KPOINTS, POSCAR, OUTCAR,
DOSCAR©‡e5§ÏLe¡·-5¤µ

mkdir dos
cp INCAR KPOINTS POSCAR OUTCAR DOSCAR dos/.

, ?\8¹dose¡^split dos§S5?n©DOSCAR"

§6.1 ü‡fOŽ
ü‡fOŽkü‡8µ

• 1)!u³Ѐ

• 2)!é¡5»€ g^4zœ¹efÄUþ§é(ÜU?1?"

20
é1¤œ¹§3VASP³¥§duVASP´û’z^‡§ù ƒ³Ñ´²Lu
L"˜„œ¹e§‡ƒäÄUENCUTv Œ§±9OŽü‡fœ¬‚~êv Œ§
UþŠAT31meV*10meVƒm§Ò´VASPOŽü‡fUþ†f
ë|žUþƒ "3VASP¤OŽoUÑ´ž OŽfë|ž
Uþ§Ò´POTCAR¥EATOMŠ"
±OŽ1‡Alœ¹~µ
KPOINTSSNµ

Automatic
0
Gamma
1 1 1
0 0 0

POSCARSNµ

atom
15.00
1.00000 .00000 .00000
.00000 1.00000 .00000
.00000 .00000 1.00000
1
Direct
0 0 0

INCARSNµ

SYSTEM = Al: atom

ENCUT = 250.00 eV
NELMDL = 5 !make five delays till charge mixing
ISMEAR = 0; SIGMA=0.1 !use Gaussian smearing method

OŽ wOUTCAR©‡¥/energy without entropy0ƒ UþŠ"ù‡Š˜„‡

31meV*10meVƒm"œŒé¤kƒ§15Å´v §é, ƒ„Œ±
 "
é2)œ¹§„´±OŽü‡fAl~?1`²µ
INCAR©‡SNµ

SYSTEM = Al: atom

ENCUT = 250

21
ISYM = 0 ! no symmetry
ISPIN = 2 ! allow for spin polarisation
VOSKOWN = 1 ! this is important, in particular for GGA
ISMEAR = 0 ! Gaussian smearing, otherwise negative occupancies
SIGMA = 0.1 ! intermid. smearing width
AMIX = 0.2 ! mixing set manually
BMIX = 0.0001
NELM = 20 ! 20 electronic steps
ICHARG = 1

ëYOŽüg§wOUTCAR©‡¥/energy without entropy0ƒ UþŠ§ù‡ŠÒ´

^5?Ná(ÜU"œŒ§†1¤œ¹¥ƒÓ"þ¡INCAR¥SNl131
å ¡˜§Œ±^3OŽÙ¦fœ¹¥"

§6.2 (ë꣬‚~êÚf ˜ëê¤`z

Šâ‡`z¬œëêE,5Œ±©±eAaµ

§6.2.1 {üœ¹
‡`z˜‡ëê=¬‚~êa§ÙÚ½Xe£±OŽfcc(Al¬‚~ê~?1`
²¤µ

• OÐINCAR§=½ÂENCUT§ISTART = 0§ICHARG = 2§ISMEAR = -5

SYSTEM = Al-fcc
ENCUT = 250
ISTART = 0; ICHARG = 2
ISMEAR = -5
PREC = Accurate

• OÐKPOINTS§POTCAR£USPP, LDA¤

Automatic generation
0
Monhkorst-Pack
9 9 9
0.0 0.0 0.0

• OÐPOSCAR©‡§±¬‚~ꢊaexp Ä:§3aexp †mOŽ10‡:Volume-

Etotalêâ"ù‡Œ±ÏL §Srun a05¤

22
 #!/bin/sh
rm WAVECAR
for i in 3.80 3.85 3.90 3.95 4.00 4.05 4.10 4.15 4.20 4.25 4.30
do
cat > POSCAR <<!
Al-fcc
$i
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
1
Direct
0.0 0.0 0.0
!
echo / a = $i angstrom /; time vasp
E=‘grep /TOTEN0 OUTCAR | tail -1 | awk -{printf /%12.6f \n0, $5 }.‘
V=‘grep /volume0 OUTCAR | tail -1 | awk -{printf /%12.4f \n0 , $5}.‘
echo $V $E >>EtVo.dat
done

EtVo.dat©‡§ÙSNXeµ

13.7200 -4.094976
14.2700 -4.137590
14.8300 -4.163643
15.4100 -4.176403
16.0000 -4.176731
16.6100 -4.166067
17.2300 -4.145942
17.8700 -4.117937
18.5200 -4.083448
19.1900 -4.043300
19.8800 -3.998039

Ù¥1˜êâ´Nȧü Å3 §1êâ´Uþ§ü eV"

• æ^Birch-MurnaghanG§[ܬ‚~ê"

§6.2.2 E,œ¹
¹ü‡±þëê§'Xo½8¬X(a,c)§¬X(a,b,c)¶±9¹kf ˜ëê
I‡`z§Ú½£±OŽ8(Mg¬‚ëê~?1`²¤µ

• ±¢¬‚(ëêÄ:§‰ÐPOSCAR§k(½ÐENCUT§k-meshŒ§SIGMA
Š§2O˜‡¶INCAR.relax©‡§ÙSNŒ—Xeµ

23
 SYSTEM = Mg-hex
ENCUT = 250
ISTART = 0; ICHARG = 2
ISMEAR = 1; SIGMA = 0.2
NSW = 60; IBRION = 2
ISIF = 5
POTIM = 0.2
EDIFF = 1E-5; EDIFFG = -1E-3
PREC = Accurate

2O˜‡¶INCAR.static©‡§ÙSNŒ—Xeµ

SYSTEM = Mg-hex
ENCUT = 250
ISTART = 0; ICHARG = 2
ISMEAR = -5
PREC = Accurate

Ù¥KPOINTSSNXeµ

Auto generation
0
Gamma
9 9 7
0.0 0.0 0.0

• k?1˜gNȱØClf¶þOŽ£ÏLISIF5˜§džISIFŒUŠ2§4½5¤
ISIFÀJŠâ¤‡`z(ëê5?1ÀJ§„þ˜Ü©éISIF`²"Ù¥
/UCœ/G0§Ò´Nœ¥c/aÚb/aŠ"

• 2r`zCONTCAR€¤POSCAR§?1˜g·OŽ

• éaŠ10‡†m:§z‡:­Eþ¡üÚ§·OŽeVolume-Etot'X"ù
nڌ±ÏL$1 §Srun cell5?1§Ù¥run cellSNXeµ

#!/bin/sh
rm WAVECAR
for i in 2.81 2.91 3.01 3.11 3.21 3.31 3.41 3.51 3.61 3.71
do
cat > POSCAR <<!
Mg-hex

24
 $i
0.0 -1.0 0.0
0.8660254037844 0.5 0.0
0.0 0.0 1.6230529595
2
Direct
0.6666666666666667 0.3333333333333333 0.750
0.3333333333333333 0.6666666666666667 0.250
!
cp INCAR.relax INCAR
echo "a = $i angstrom " ; time vasp
cp CONTCAR POSCAR
cp INCAR.static INCAR
echo "a = $i angstrom " ; time vasp
E=‘grep "TOTEN" OUTCAR | tail -1 | awk ’{printf "%12.6f \n", $5 }’‘
V=‘grep "volume" OUTCAR | tail -1 | awk ’{printf "%12.4f \n", $5 }’‘
echo $V $E >>EtVo.dat
done

3run cell$1 §EtVo.dat©‡"

• æ^G§[ܲïGeNȧN5þ

• 3TNÈe§­Eþ¡12Ú13Ú§²ïGeÙ¦¬œëê"ù˜ÚÒ´µ3
 E(V)­‚ §ÏLG§[ܲïGeNȧOŽÑþ¡ ¥Cþ$i
Š§¿UC$2$1run cellOŽ˜g§Ù¦(ëêcÚ ˜u."

§6.2.3 ˜g.`z½Ü`z
, ˜«{Ò´éNX(ëê?1˜g5.OŽ£ù«{˜„´^5O§
OŽÜn§´°ÝØp¤"ùÏL˜ISIF5?1"„´±OŽ8(Mg~µ
OŽžINCAR©‡µ

SYSTEM = Mg-hex
ENCUT = 250
ISTART = 0; ICHARG = 2
ISMEAR = 1; SIGMA = 0.2
NSW = 60; IBRION = 2
ISIF = 3
POTIM = 0.2
EDIFF = 1E-6; EDIFFG = -1E-3
PREC = Accurate

5ºµdžŒ±rEDIFFÚEDIFFG°ÝJp˜ ±O(¬‚ëê"
KPOINTS†c¡ƒÓ"POSCARSNµ

25
Mg-hex
3.21
0.0 -1.0 0.0
0.8660254037844 0.5 0.0
0.0 0.0 1.6230529595
2
Direct
0.6666666666666667 0.3333333333333333 0.750
0.3333333333333333 0.6666666666666667 0.250

 OŽ §CONTCAR©‡Ò¹`z ¬‚ëê"ùŒ±'æ^ùü«

{¬‚ëêľ õ"

§6.3 (ÜU
VASPOŽoU®²~ 3±fë|OŽfUþ£Ò´E
³ž§oU§éAuPOTCAR©‡¥EATOM¤"‡O((ÜU§„I~c¡
ü‡fOŽ¥12¤«œ¹OŽ?Š"

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28 28 28
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28
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29
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30
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31
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7
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Direct
0.0000000000 0.0000000000 0.0000000000 F F T
0.0000000000 0.0000000000 0.1828340520 F F F
0.0000000000 0.0000000000 0.3656681039 F F F
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32
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6.6518 -.64694519E+01
6.8408 -.63284020E+01
7.0298 -.61271095E+01
7.2188 -.58843994E+01
7.4077 -.56183090E+01
-----------------------------------------

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33
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34
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ë©z

[1] G. Kresse and J. Furthmüller, VASP Guide: http://cms.mpi.univie.ac.at/vasp/vasp/vasp.html

[2] P4VASP: http://cms.mpi.univie.ac.at/odubay/p4vasp site/news.php

[3] VASP-support homepage: http://cms.mpi.univie.ac.at/vasp-forum/news.php

[4] Murnaghan eq.: http://www.fhi-berlin.mpg.de/th/fhi98md/toolkit/murn.tar

[5] VASPTips: http://cst-www.nrl.navy.mil/ erwin/vasptips/

[6] VENUS: http://homepage.mac.com/fujioizumi/visualization/VENUS.html

[7] VASP Data Viewer: http://vaspview.sourceforge.net/

[8] A. Kokalj, XCrySDen: http://www.xcrysden.org/

[9] J. Kunstmann, v2xsf: http://www.fkf.mpg.de/andersen/users/kunstman/software.html

[10] wxDragon: http://schmeling.ac.rwth-aachen.de/user/bernhard/wxdragon.html

35