Frequency calculation with ibrion=5

Message

Ghorbanpour · #1 Post by **Ghorbanpour** » Mon Jan 06, 2014 6:36 am

Hi all,

I'm trying to calculate frequencies of the acid OH group in a zeolite unit cell with IBRION=5. Here is the INCAR I've used:

ENCUT = 540.000000
AGGAC = 0.000000
SIGMA = 0.100000
POTIM = 0.010000
PREC = Accurate
GGA = OR
ALGO = Fast
ISMEAR = 0
NELM = 250
NFREE = 2
IBRION = 5
NPAR = 4
LUSE_VDW = .TRUE.
LREAL = Auto

But I got the error below:

"VASP internal routines have requested a change of the k-point set. Unfortunately this is only possible if NPAR=number of nodes. Please remove the tag NPAR from the INCAR file and restart the calculations."

The job didn't work even after removing the NPAR tag as requested. Any help on fixing this would be appreciated.

#2 Post by **admin** » Thu Jan 16, 2014 4:45 pm

what did not work exactly after you had removed the NPAR tag?

Ghorbanpour · #3 Post by **Ghorbanpour** » Wed Jan 29, 2014 2:29 am

It exited with the error below:

RuntimeError: Vasp exited with exit code: 256