[Pw_forum] projwfc.x crashes when natomwfc iz zero

[Paolo Giannozzi]

On Tue, Jun 30, 2015 at 3:40 PM, Jure Varlec <jure.varlec at ki.si> wrote:


> I have run into a situation where projwfc.x crashes with error
>
>   On entry to ZHEEV parameter number  5 had an illegal value
>
> [...] I have tracked the error down to the basis::natomwfc variable, which
> for some reason is zero


it is (I guess but I am quite sure) for a very specific reason: there are
no atomic wavefunctions. These are read from pseudopotential files, but not
all PP files contain them. Most computations do not use, or anyway do not
require, them. Projection on atomic wavefunctions, of course, requires at
least one of them.


> This happens when the scf is done using sg15_oncv norm-conserving
> pseudopotentials, but not when using GBRV ultrasoft pseudopotentials; apart
> from ecut{wfc,rho}, everything is the same
>

See above

A related question. Not being very familiar with fortran, finding my way
> around QE code is tedious.


it is even if you are very familiar with fortran


> I could not figure out where basis::natomwfc is actually set


For calculations performed by pw.x, in PW/src/setup.f90, line 355:
  natomwfc = n_atom_wfc( nat, ityp, noncolin )
Other executables read it from file (routine qexml_read_bands_info)

To me, this looks like NC pseudopotentials don't use natomwfc, but surely
> this
> can't be, this variable is used all over the place.


See above: it is useful (but not needed) to start self-consistency and
iterative diagonalization; it is required by DFT+U, by projection over
atomic wavefunctions, by projected DOS, and likely in a few more cases


> My ignorance of the inner workings of QE now being obvious :)


I beg to disagree: you were able to track an error to its cause

Paolo
-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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