VASP 5.2 hybrid functionals

Message

Sonny · #1 Post by **Sonny** » Wed Oct 06, 2010 3:09 pm

I cannot calculate my lattice constant with the loop script.
works fine with PBE and U...
is there any suggestions please..

regards
<span class='smallblacktext'>[ Edited ]</span>

Sonny · #2 Post by **Sonny** » Sat Oct 09, 2010 8:29 am

Further information
The job starts with the first five steps and then stalls and eventually gives a segmentation fault.
..Perhaps my desktop is insufficient for a HFCALC...

alex · #3 Post by **alex** » Mon Oct 11, 2010 9:39 am

You should keep in mind that hybrid calculations take > 100 times the DFT time ... So you might need more patience ...

Hth

alex

Sonny · #4 Post by **Sonny** » Tue Oct 12, 2010 7:57 am

Yes right thanks;

I actually saw another post and unlimited my stack and lowered KPOINTS.

alex · #5 Post by **alex** » Tue Oct 12, 2010 11:12 am

A good start to check whether or not it works at all. You might also look with the UNIX command top if your memory is sufficient or if the OS starts to swap.