The ABINIT Users Mailing List ( CLOSED )

[Marcel Mohr <marcel@physik.tu-berlin.de>]

Dear Abinit users

I want to relax my structure regarding cell size. To do so I need to set a 
non-zero ecutsm.
When I enter the obtained relaxed coordinates in RF calculations
I use ecutsm=0 (I think the manual says I have to use it for phonon 
calculations).
Then stress occurs, about 4 magnitudes more on the level of 50 GPa. I 
guess that introduces some error on the results.

Any suggestions?
Otherwise I have to do some a,c over energy curves to get the relaxed 
coordinates.

Kind Regards
Marcel Mohr