try to
1) decrease POTIM for the first step
2) choose a different ionic optimization algorithm.
[help] relax of hp structure
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admin
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[help] relax of hp structure
Last edited by admin on Thu Jan 18, 2007 10:34 am, edited 1 time in total.
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dido
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[help] relax of hp structure
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?
Did you have the same error message when u increase NSW to 15?
Last edited by dido on Fri Jan 19, 2007 5:06 pm, edited 1 time in total.
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admin
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[help] relax of hp structure
as you have neither changed IBRION nor POTIM, you should not expect different results.
[ Edited Mon Jan 22 2007, 01:47PM ]
[ Edited Mon Jan 22 2007, 01:47PM ]
Last edited by admin on Mon Jan 22, 2007 12:46 pm, edited 1 time in total.