How TO use B3LYP to compute bandstructrue?

Queries about input and output files, running specific calculations, etc.


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deltz
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How TO use B3LYP to compute bandstructrue?

#1 Post by deltz » Tue Nov 03, 2009 8:02 pm

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 ??
Last edited by deltz on Tue Nov 03, 2009 8:02 pm, edited 1 time in total.

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VASP001
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How TO use B3LYP to compute bandstructrue?

#2 Post by VASP001 » Thu Nov 05, 2009 2:48 am

I same the same questions !Waiting for the reply!
Last edited by VASP001 on Thu Nov 05, 2009 2:48 am, edited 1 time in total.

panda

How TO use B3LYP to compute bandstructrue?

#3 Post by panda » Mon Nov 09, 2009 4:15 pm

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
Last edited by panda on Mon Nov 09, 2009 4:15 pm, edited 1 time in total.

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