Dear Admin,
I found very strange that VASP manual does not have any particular comment on the subject under the GGA-tag page. Maybe it is a silly question, but not for a newbie like me.
Which set of PAW pseudopotentials (potpaw, paw_gga, paw_pbe)
should be used in combination with PBEsol?
many thanks in advance
alistar
which PAW pseudo-potential for PBEsol
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alistar
which PAW pseudo-potential for PBEsol
Last edited by alistar on Mon May 27, 2013 6:24 pm, edited 1 time in total.
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which PAW pseudo-potential for PBEsol
Have a look at:
http://cms.mpi.univie.ac.at/vasp-forum/ ... php?4.7688
http://cms.mpi.univie.ac.at/vasp-forum/ ... php?4.7688
Last edited by admin on Tue May 28, 2013 9:54 am, edited 1 time in total.
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alistar
which PAW pseudo-potential for PBEsol
I had already looked at that thread but the reply is somewhat ambiguous.
So to resume, to apply the PBEsol we have to use the paw_pbe pseudo-potential, with GGA = PS in the INCAR file
So to resume, to apply the PBEsol we have to use the paw_pbe pseudo-potential, with GGA = PS in the INCAR file
Last edited by alistar on Tue May 28, 2013 10:46 am, edited 1 time in total.