[Pw_forum] pseudopotentials type

[Axel Kohlmeyer]

On Sun, 26 Oct 2008, yumin qian wrote:

YQ> >
YQ> >  generally pseudopotetials can be divided into two classes GGA and LDA  by
YQ> > the exchange correlation   type,but there are many way to do it .the mostly
YQ> > used form are  USPP , NCPP ; TM,HGH, etc.
YQ> 
YQ>    My question are
YQ>    1   How to discern the downloaded psudopotentials from the PWSCF web site
YQ> ,is it GGA  or LDA?

by looking at the name or inspecting the functional code in the 
PP_HEADER section. if you have the NOGX and NOGC flags set, you
have an LDA type pseudopotential.

YQ>    2   Can I mix NCPP with USPP or PAW, or mix TM with HGH ,for different
YQ> types of atom in a multi-type atoms crystal calculation ?

please have a closer look at the F.A.Q. in the quantum espresso wiki
at http://www.quantum-espresso.org/

axel.


YQ> 

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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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