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Stress convergence
Posted: Wed Oct 18, 2006 9:49 pm
by The Evasperator
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.
Stress convergence
Posted: Wed Oct 18, 2006 9:50 pm
by The Evasperator
Oops! That second EDIFF should be EDIFFG in the previous message.
Stress convergence
Posted: Thu Oct 19, 2006 12:58 pm
by admin
please set EDIFFG to negative values. this applies to both, the forces on the atoms and the stress on the unit cell.
Stress convergence
Posted: Thu Oct 19, 2006 2:09 pm
by The Evasperator
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.