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developers:pseudos:psp5_spinorbit_format

This file contains information about the use of spin-orbit for format pspcod=5 of pseudopotentials

1) The 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

2) The 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

3) The pseudopotentials and pseudowavefunctions are then entered, in the order s, p1/2, p3/2, d3/2, d5/2, f5/2, f7/2.

4) 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
developers/pseudos/psp5_spinorbit_format.txt · Last modified: 2020/08/10 20:05 by Xavier Gonze