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How TO use B3LYP to compute bandstructrue?

Posted: Tue Nov 03, 2009 8:02 pm
by deltz
I use B3LYP to relax the system ,and do self-consistant with B3LYP.But when I use B3LYP compute band ,the log file write out:
error in IBZKPT_HF: two k-points are equivalent 20 21
error in IBZKPT_HF: two k-points are equivalent 20 21
this will cause problems in the HF routine
error in IBZKPT_HF: two k-points are equivalent 20 21
error in IBZKPT_HF: two k-points are equivalent 20 21
this will cause problems in the HF routine
error in IBZKPT_HF: two k-points are equivalent 20 21
error in IBZKPT_HF: two k-points are equivalent 20 21
this will cause problems in the HF routine
error in IBZKPT_HF: two k-points are equivalent 20 21
error in IBZKPT_HF: two k-points are equivalent 20 21
this will cause problems in the HF routine
this will cause problems in the HF routine
this will cause problems in the HF routine
this will cause problems in the HF routine
this will cause problems in the HF routine
this will cause problems in the HF routine

and my INCAR file like this :

ENCUT =400
ISMEAR = 0
SIGMA =0.1

EDIFF =1.0E-4
EDIFFG =-1.0E-2

LREAL = AUTO
LSCALU =.FALSE.
ALGO =Damped
LPLANE =.TRUE.

NELMIN =4
NELMDL = -5
NELM = 60



ISTART =0


IBRION = -1

POTIM =0.5



LCHARG =.TRUE.
ISIF = 2
ICHARG =11

ISYM =0

ISPIN =2

NSW = 0


AEXX =0.2
AGGAX =0.72

AGGAC =0.81
ALDAC =0.19

LHFCALC =.TRUE.
ENCUTFOCK =0

LMAXFOCK = 4

ADDGRID =.TRUE.


LEXCH = B3

GGA =B3

TIME =0.5
What's wrong with it ?Could other users to point out the question ??

How TO use B3LYP to compute bandstructrue?

Posted: Thu Nov 05, 2009 2:48 am
by VASP001
I same the same questions !Waiting for the reply!

How TO use B3LYP to compute bandstructrue?

Posted: Mon Nov 09, 2009 4:15 pm
by panda
your k point sampling is wrong, you should start over at the scf step, generate a correct kpoint sampling, then try the band structure calculation again. Remember ICHARG = 2 in scf and 11 in non scf (eg band) calculation