I found a problem in PP/pw2casino zmesh is set to zero
Syntoms Line 262 of PP/pw2casino.f90 WRITE(io,'(i6,3f20.14)') INT(zmesh(ityp(na))), (alat*tau(j,na),j=1,3) Is supposed to write the atomic number Z of the atom "na". However the vector zmesh (defined in Modules/atom.f90) is zero. It seams that my problem is that my pseudopotential is in UPF format. It appears to me that in that format the only way to set values for zmesh is to include a <PP_ADDNFO> tag with additional parameters in the pseudopotential file According to the soubroutine read_pseudo_upf, zmesh appears to be read under that tag. But if i add the <PP_ADDINFO> tag I will leave upf%has_so=.true. And I would also have to set spin-orbit information into the pseudopotential file with uncertain outcome for me. The quit fix for me has been to change pw2casino in the following way Add atm to line 63 that is USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau, zv,atm Change line 262 by write(io,'(a6,3f20.14)') atm(ityp(na)), (alat*tau(j,na),j=1,3) In this way I have the atoms identified and I can replace the symbols for the atomic number before running CASINO. This is not an important problem, only for the large systems with different atoms that I am running it is tedious replace. However, there might be other routines or post-processing tools that use zmesh. Please let me know if there is another way to fix this. Hopping to be a little usefull Fernando Reboredo
