[Pw_forum] small bug zmesh=0
Fernando A Reboredo
reboredofa at ornl.gov
Tue Sep 19 23:23:52 CEST 2006
I found a problem in PP/pw2casino zmesh is set to zero
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
<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
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
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