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[help] relax of hp structure
Posted: Thu Jan 18, 2007 10:34 am
by admin
try to
1) decrease POTIM for the first step
2) choose a different ionic optimization algorithm.
[help] relax of hp structure
Posted: Fri Jan 19, 2007 5:06 pm
by dido
well, before you changed you NSW tag of INCAR, I think that too few NSW steps caused the problem. the system simply cannot converge within 5 iterations.
Did you have the same error message when u increase NSW to 15?
[help] relax of hp structure
Posted: Mon Jan 22, 2007 12:46 pm
by admin
as you have neither changed IBRION nor POTIM, you should not expect different results.
[ Edited Mon Jan 22 2007, 01:47PM ]