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developers:pseudos:psp5_spinorbit_format

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developers:pseudos:psp5_spinorbit_format [2015/02/25 13:28] – created Matteo Giantomassidevelopers:pseudos:psp5_spinorbit_format [2020/08/10 18:05] (current) – Xavier Gonze
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 +==== 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