Queries about input and output files, running specific calculations, etc.
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ts25
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#1
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by ts25 » Wed Jan 30, 2008 4:18 pm
Hi,
How can I setup GGA+U calculations?
Thanks
Last edited by
ts25 on Wed Jan 30, 2008 4:18 pm, edited 1 time in total.
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admin
- Administrator
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#2
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by admin » Fri Feb 01, 2008 1:33 pm
please read the corresponding chapter in the online handbook (LDA+U) about the parameters which have to be set. Use GGA pseudopotentials instead of LDA ones.
Last edited by
admin on Fri Feb 01, 2008 1:33 pm, edited 1 time in total.