Stress convergence
Moderators: Global Moderator, Moderator
-
The Evasperator
Stress convergence
Is there a way to specify convergence criteria for the stresses in VASP? It would be nice to control the stresses in the calculation similar to EDIFF in energy for electronic steps and EDIFF in the forces (or energy) for ionic steps.
Last edited by The Evasperator on Wed Oct 18, 2006 9:49 pm, edited 1 time in total.
-
The Evasperator
Stress convergence
Oops! That second EDIFF should be EDIFFG in the previous message.
Last edited by The Evasperator on Wed Oct 18, 2006 9:50 pm, edited 1 time in total.
-
admin
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
Stress convergence
please set EDIFFG to negative values. this applies to both, the forces on the atoms and the stress on the unit cell.
Last edited by admin on Thu Oct 19, 2006 12:58 pm, edited 1 time in total.
-
The Evasperator
Stress convergence
I usually use negative values for EDIFFG, but I thought that the value used only applies to the forces (i.e. the maximum force on an atom that stops further ionic steps). I don't understand how EDIFFG applies to the stress tensor.
Last edited by The Evasperator on Thu Oct 19, 2006 2:09 pm, edited 1 time in total.