psp5
This file contains information about the use of spin-orbit for format pspcod=5 of pseudopotentials.
The first line containing Haman grid parameters must be completed by an information about the spin-orbit format of the pseudopotential. So, one replaces:
2.508991628593723E-4 0.0125 r1,al
by
2.508991628593723E-4 0.0125 2 r1,al,pspso
pspso is 1 for non spin-orbit (optional), 2 for spin-orbit
The next lines describing the number of projectors and some of their characteristics must be duplicated, as soon as l/=0. The number of projectors must be 2.
So, one replaces
0 0 0 1 2.76 l,e99.0,e99.9,nproj,rcpsp
.00000000 .0000000000 .0000000000 .00000000 rms,ekb1,ekb2,epsatm
1 0 0 1 3.91 l,e99.0,e99.9,nproj,rcpsp
.00000000 .0000000000 .0000000000 .00000000 rms,ekb1,ekb2,epsatm
2 0 0 1 1.57 l,e99.0,e99.9,nproj,rcpsp
.00000000 .0000000000 .0000000000 .00000000 rms,ekb1,ekb2,epsatm
by
0 0 0 1 2.76 l,e99.0,e99.9,nproj,rcpsp
.00000000 .0000000000 .0000000000 .00000000 rms,ekb1,ekb2,epsatm
1 0 0 2 3.91 l,e99.0,e99.9,nproj,rcpsp
.00000000 .0000000000 .0000000000 .00000000 rms,ekb1,ekb2,epsatm
1 0 0 2 3.91 l,e99.0,e99.9,nproj,rcpsp
.00000000 .0000000000 .0000000000 .00000000 rms,ekb1,ekb2,epsatm
2 0 0 2 1.57 l,e99.0,e99.9,nproj,rcpsp
.00000000 .0000000000 .0000000000 .00000000 rms,ekb1,ekb2,epsatm
2 0 0 2 1.57 l,e99.0,e99.9,nproj,rcpsp
.00000000 .0000000000 .0000000000 .00000000 rms,ekb1,ekb2,epsatm
The pseudopotentials and pseudowavefunctions are then entered, in the order s, p½, p3/2, d3/2, d5/2, f5/2, f7/2.
The local potential is specified by lloc with the following values:
lloc=0 refers to the s potential
lloc=1 refers to the p3/2 potential
lloc=2 refers to the d5/2 potential
lloc=3 refers to the f7/2 potential
lloc=-1 refers to the p1/2 potential
lloc=-2 refers to the d3/2 potential
lloc=-3 refers to the f5/2 potential