convergence
Posted: Tue Jun 02, 2009 3:55 pm
I am doing structure relaxation with EDIFFG=-0.01.
Every now and then I get the following message
"aborting loop because EDIFF is reached"
and termination of the structural relaxation
without typical message
"reached required accuracy - stopping structural energy minimisation"
Looks like it is not a normal ending of the atomic relaxation?
Every now and then I get the following message
"aborting loop because EDIFF is reached"
and termination of the structural relaxation
without typical message
"reached required accuracy - stopping structural energy minimisation"
Looks like it is not a normal ending of the atomic relaxation?