The ABINIT Users Mailing List ( CLOSED )

[David Vanderbilt <dhv@physics.rutgers.edu>]

Nuno,

Assuming the problem comes from USPP and is unrelated to the
translator:

Certain combinations of input parameters (ifqopt, nqf, etc.) could
cause an error message like this.  Also note that, if you turn on
gga xc, these parameters may have to be changed, and you may get
an error like this if you do not change them.  If you consult the
documentation for my package, you should be able, with some effort,
to track down what combinations are allowed.  But it is strange if
an improper combination was contributed in
Work/079-Au/079-Au-ca--ts/, as these are normally tested before
they are contributed.  Did you use what was there without any
modification?  If so, you may wish to check with the author (see
the README in that directory) to see if there is a known problem
with it.

                                        David Vanderbilt

On Fri, 9 Sep 2005, Nuno A. G. Bandeira wrote:

> marc.torrent@cea.fr wrote:
>
> > That means that the problem comes from USPP code and not from USPP2Abinit.
> > The choice we made (writing Uspp2Abinit) was to leave USPP unchanged...
>
> I tried to run 
> /uspp-735-181/Work/079-Au/079-Au-ca--ts/Au_ae_5d9.56s16p0.5.ae.adat inputs 
> and got this strange error message:
>
> beginning execution pseudopotential program version  7.3.5
> beginning the all electron calculation
> completed self-consistent cycle   1 delta =  0.2242653D-05
> completed self-consistent cycle   2 delta =  0.6922452D-06
> all electron calculation completed
> > USpp->Abinit translator: first call
> make: *** [Au_ps.uspp] Error 1
>
> and in the output file I got this:
>
>   subroutine pspcor: tinit = F
> ***error in subroutine pspcor
> nqf must be .gt. nconx, but nqf=            3
>
> Any idea what it means ?
>
> --
> Nuno A. G. Bandeira, AMRSC
> Graduate researcher and molecular sculptor
> Inorganic and Theoretical Chemistry Group,
> Faculty of Science
> University of Lisbon - C8 building, Campo Grande,
> 1749-016 Lisbon,Portugal
> http://cqb.fc.ul.pt/intheochem/nuno.html
> Doctoral student @ IST,Lisbon
> --