<p><font face="arial black,sans-serif"></font><br>I'm trying calculate density of state and other quantities for SrS but i<br>have problems about concept of different parameters in pseudopotentials, for<br>example on top of Teter pseudopotential we have :</p>
<div><br><font size="1" face="times new roman,serif"><font face="arial black,sans-serif">(Ar+3d10) + 4s2 4p6 5s0 4d0</font>; rcs=rcp=rcd=1.7, no chem-hard, exnc(11);ecut<br>25/34<br><font face="arial black,sans-serif"> 38.00000 10.00000</font> 950923 <font face="arial black,sans-serif">z,zion</font>,pspdat<br>
4 3 2 2 2001 0<br>pspcod,pspxc,lmax,lloc,mmax,r2well<br> 0 0 0 2 1.69654886360351576 l,e99.0,e99.9,nproj,rcpsp:<br> .000 .000 .000 .000 rms,ekb1,ekb2,epsatm<br>
1 0 0 2 1.69654886360351576 l,e99.0,e99.9,nproj,rcpsp<br> .000 .000 .000 .000 rms,ekb1,ekb2,epsatm<br> 2 0 0 0 1.69654886360351576 l,e99.0,e99.9,nproj,rcpsp<br> .000 .000 .000 .000 rms,ekb1,ekb2,epsatm<br>
.000 .000 .000 rchrg,fchrg,qchrg<br> 0 = l</font></div>
<div><font size="1" face="times new roman,serif"><br></font>is the first line of this pseudopotenial means that only 8 valence electrons<br>are used in calculations (for example calculation of density of states,<br>bandstructure....)and 4d and 5s orbitals are empty and don't participate in<br>
calculation?</div>
<p>Thanks</p>