GGA tag

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saswata
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GGA tag

#1 Post by saswata » Mon Feb 04, 2008 11:28 am

In VASP manual I am bit confused with the GGA tag.
In LDA PAW POTCAR the default xc type is CA.If I write GGA = PE in the INCAR and use this LDA PAW POTCAR, am I doing a GGA calculation with PBE xc type?Please reply.
Last edited by saswata on Mon Feb 04, 2008 11:28 am, edited 1 time in total.
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admin
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GGA tag

#2 Post by admin » Mon Feb 04, 2008 4:20 pm

yes.
But why don't you use the paw-PBE potential if you want to use PBE-xc?
Last edited by admin on Mon Feb 04, 2008 4:20 pm, edited 1 time in total.
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saswata
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GGA tag

#3 Post by saswata » Tue Feb 05, 2008 4:17 am

I definitely can use pawPBE POTCAR, but I wanted to make myself clear on the basic tags used in VASP.
But I checked that if you do two calculations one with LDA potPAW POTCAR with GGA=91 in the INCAR and the other with potPAW_GGA POTCAR with nothing regarding GGA in the INCAR.So according to you these two must be identical calculations.But the total energy has significant deffernce between these two.Why is it so?
Last edited by saswata on Tue Feb 05, 2008 4:17 am, edited 1 time in total.
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