I'm trying calculate density of state and other quantities for SrS but i have problems about concept of different parameters in pseudopotentials, for example on top of Teter pseudopotential we have :
(Ar+3d10) + 4s2 4p6 5s0 4d0; rcs=rcp=rcd=1.7, no chem-hard, exnc(11);ecut 25/34 38.00000 10.00000 950923 z,zion,pspdat 4 3 2 2 2001 0 pspcod,pspxc,lmax,lloc,mmax,r2well 0 0 0 2 1.69654886360351576 l,e99.0,e99.9,nproj,rcpsp: .000 .000 .000 .000 rms,ekb1,ekb2,epsatm 1 0 0 2 1.69654886360351576 l,e99.0,e99.9,nproj,rcpsp .000 .000 .000 .000 rms,ekb1,ekb2,epsatm 2 0 0 0 1.69654886360351576 l,e99.0,e99.9,nproj,rcpsp .000 .000 .000 .000 rms,ekb1,ekb2,epsatm .000 .000 .000 rchrg,fchrg,qchrg 0 = l is the first line of this pseudopotenial means that only 8 valence electrons are used in calculations (for example calculation of density of states, bandstructure....)and 4d and 5s orbitals are empty and don't participate in calculation? Thanks -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110406/0dbcdf71/attachment.htm
