Queries about input and output files, running specific calculations, etc.
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tgakic
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#1
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by tgakic » Wed Jan 18, 2006 9:55 am
What happens if one sets the GGA tag in the INCAR file and it uses the GGA pseudopotentials? I understand that the GGA tag can be used only on LDA pseudopotentials. I am wrong?
Thank you,
Ionel
Last edited by
tgakic on Wed Jan 18, 2006 9:55 am, edited 1 time in total.
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admin
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#2
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by admin » Wed Jan 18, 2006 10:33 am
the GGA tag can be set for any kind of PP, though it is not recommended to do so (except to set it to RP)
Last edited by
admin on Wed Jan 18, 2006 10:33 am, edited 1 time in total.
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tgakic
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#3
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by tgakic » Fri Mar 30, 2007 8:53 am
So, if I want to try the RPBE I will set the GGA tag to RP in the INCAR file and then I will use the LDA POTCAR or the PBE POTCAR?
Last edited by
tgakic on Fri Mar 30, 2007 8:53 am, edited 1 time in total.
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admin
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#4
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by admin » Fri Mar 30, 2007 1:36 pm
start from the PBE POTCAR file
Last edited by
admin on Fri Mar 30, 2007 1:36 pm, edited 1 time in total.