[Pw_forum] Band Structure Calculation stops after certain number of computing kpts

[Paolo Giannozzi]

On Tue, 2014-08-19 at 15:08 +0200, Karim Elgammal wrote:

> for disk_io I can't alter it to 'high' as a requirement from system
> administrator.

for non-scf calculations, I don't think disk_io='high' increases
I/O with respect to 'low'. If you want to do something with
Kohn-Sham states, you have to write them to disk anyway. 

> I think both options can't interfere with each other.

In principle they don't, but you are counting vdW terms twice.

P.

-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222