Dear Colleagues,
Does some one know if it is possible to recover the l-dependent
potentials from the 'atomic'/'ld1' code for educational, or plotting
purpose? This of course only in the norm-conserving, Troullier-Martins
case. We tried to look up both the options in the input and the items
written into the .UPF file (after I had already written a Python script
to extract various fields), but could not find it in either of them. As
the last resort, I guess that the 'beta' function would be
beta(r) = [ V_l(r) - V_local(r) ] phi(r) ,
so as phi(r) is given, one could obtain the V_l(r) by inverting the 'beta'
from this equation? And the normalisation, are the matrix elements D_ij
contain the (Kleinman-Bylander) factors 1 / < psi(r) | V_l(r) - V_local(r)
| psi(r) >, or are there some hidden coefficient for normalisations (à
la 4pi).
Sorry if this is a FAQ. :(
Greetings from van Beethoven-city Bonn,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935_______________________________________________
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