[Pw_forum] Problem with concept of parameters in pseudopotentials
bahaareh tavakoli nejad
bahaartv at gmail.com
Thu Apr 7 08:26:11 CEST 2011
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
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