Queries about input and output files, running specific calculations, etc.
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cenwanglai
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- Posts: 16
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- Location: Hangzhou City, Zhejiang Province, P.R.China
#1
Post
by cenwanglai » Tue Sep 21, 2010 6:45 am
I have added SO4 in a cubic box, and set my INCAR file like this:
ENCUT = 300 ,
IBRION =2,
NSW = 30,
NELECT = 32 (+2e) ,
EDIFF = 1E-4.
Then, the running was seen to be divergent.
After relaxation as neutral SO4 cluster, it was also seen to be divergent for dipole correction with NELECT = 32 in a static SCF run.
Any one can give me some advice?
<span class='smallblacktext'>[ Edited ]</span>
Last edited by
cenwanglai on Tue Sep 21, 2010 6:45 am, edited 1 time in total.
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support_vasp
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#2
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by support_vasp » Wed Sep 11, 2024 2:27 pm
Hi,
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