no WAVECAR/CHGCAR

Message

kambiz · #1 Post by **kambiz** » Wed Feb 16, 2011 12:13 am

Hi dear all,

Why when a job is killed (i.e. due to cpu walltime) there is nothing written in WAVECAR and CHGCAR?

And what should I do if I want to continue that job when there is no written WAVECAR and CHGCAR?

Thanks

Kambiz

#2 Post by **admin** » Thu Feb 24, 2011 2:38 pm

1) those files are written at the end of a run, before vasp finishes regularly. Therefore, if the job is killed before ending, they will be empty.
2) if you have an updated CONTCAR (a few ionic steps have been done successfully), copy it to POSCAR and start from that file (with ISTART=0).
If not, you have to re-start from scratch

kambiz · #3 Post by **kambiz** » Fri Feb 25, 2011 2:51 am

Thanks dear Admin

chelman · #4 Post by **chelman** » Mon Mar 14, 2011 10:12 pm

Hi head admin

Let me understand, VASP 5.2 don't save every self-consistent step?
because vasp 4.6 do it.
Is there anyway to force write the wavefunction or charge density.
Thanks

Christian

boris · #5 Post by **boris** » Tue Mar 15, 2011 2:12 pm

Hi Christian,

It seems to me that VASP 4.6 does not print the CHGCAR and WAVECAR file until the end of the calculation either. And there's no way to get them printed at each ionic steps.

Boris

#6 Post by **admin** » Tue Mar 15, 2011 2:22 pm

the (latest) default version of vasp.4.6 and vasp.5.2 behave the same with respect to the writing WAVECAR. Maybe your vasp.4.6 code was slightly modified to write WAVECAR for every ionic step?