[QE-users] workaround for projwfc with SG15 ONCV

[Paolo Giannozzi]

The projwfc.x code checks that the number of available atomic wavefunctions
is the same as in the scf calculation. There are two good reasons to do
that:
1.  to provide a consistency check, and
2.  to be able to use the variable "natomwfc", read from the xml data file,
to allocate atomic wavefunctions and related arrays.
In principle however one might use different sets of atomic (or not even
atomic) wavefunctions for starting the scf and for computing projection. I
think that "natomwfc" is the only variable, related to atomic
wavefunctions, that is taken from the scf calculation . So you may try to
set natomwfc to the desired value after the call to read_file_new. If this
does not work, it will fail in a spectacular way, so no danger (or no more
than usual) of producing bad numbers.

Also, when I run projwfc.x without adding PSWFC section to Pb
> pseudopotential located in outdir/prefix.save/, the projwfc runs without
> giving an error but it assumes all atoms are I. Is this a bug?
>

it's not that the code "assumes all atoms are I": it considers only I atoms
because Pb atoms have no atomic wavefunctions so they are nonexistent for
the code.

Paolo


> Thanks,
> Zeeshan
>
> --
> Zeeshan Ahmad
> Postdoctoral Researcher
> Pritzker School of Molecular Engineering
> University of Chicago
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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