Using AM05 calculate the bandstructure facing the questions?

Message

VASP001 · #1 Post by **VASP001** » Tue Apr 13, 2010 2:07 am

When I using AM05 calculate the bandstruecture of the system ,I face a question .And the band structrue is very puzzling ,my band structure ,and My INCAR for bandstructure is as follows :

SYSTEM = C Si
ISTART = 1
IBRION = -1
ICHARG = 11
GGA = AM

NSW = 0

NPAR = 32
ENCUT = 400
ISPIN = 1

ISMEAR = 0
SIGMA =0.2
EDIFF =1.0E-5
EDIFFG =-0.01

ISIF =2

# Accelarate the computation
LREAL =.FALSE.
LSCALU=.FALSE.
NSIM =4
LPLANE =.TRUE.

NELM =60
NELMIN = 6
NELMDL = -5

#AEXX = 0.25
#AGGAX = 0.75
#AGGAC = 1.0
#ALDAC = 1.0

POTIM =0.5
LCHARG =.TRUE.
LWAVE =.TRUE.

The bandstructure is as follows :
[link=hyperlink url][/link]
http://cid-c7a5d11f077fa833.skydrive.li ... k/band.jpg

I don't know what's the matter with is ?

Can you give some suggestions ?

#2 Post by **admin** » Tue Apr 13, 2010 3:08 pm

sorry, which line(s) along the BZ should this band structure correspond to?

VASP001 · #3 Post by **VASP001** » Wed Apr 14, 2010 1:01 am

[quote="admin"]sorry, which line(s) along the BZ should this band structure correspond to?
[/quote]
My Kpont is like this :
KPOINS ALONG HIGH SYMMETRY
20
Line-mode
Direct
0.0000000000 0.0000000000 0.0000000000
0.0000000000 0.5000000000 0.0000000000

0.0000000000 0.5000000000 0.0000000000
0.0000000000 0.5000000000 0.5000000000

0.0000000000 0.5000000000 0.5000000000
0.0000000000 0.0000000000 0.5000000000

0.0000000000 0.0000000000 0.5000000000
0.0000000000 0.0000000000 0.0000000000

I do it in order to compare the result with the B3LYP ,and my Kpoints is follows the MS ,and the bandstructure computed in MS/Dmol3 is as follows :
http://cid-c7a5d11f077fa833.skydrive.li ... E-band.PNG,

VASP001 · #4 Post by **VASP001** » Sat Apr 24, 2010 7:45 pm

Waiting your reply

forsdan · #5 Post by **forsdan** » Sat Apr 24, 2010 8:43 pm

There is nothing in AM05 that would be problematic in order for you to obtain the bandstructure. Did you first perform a self-consistency run with a k-point grid covering the entire Brillouin zone? First after this is done you can move on to do a non-selfconsistency run to obtain the bandstructure with the k-point file you have. If you already done this please repeat it to make sure you didn't do any mistake along the way.

Cheers,
/Dan