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["Nuno A. G. Bandeira" <nuno.bandeira@ist.utl.pt>]

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
--