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> -- ======================================================================= Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
