[Pw_forum] Error 61 in rdiaghg

[Eyvaz Isaev]

Hi Marcos, 

> 
> I am trying to run a test for NdS, which has the
> NaCl structure. I generated a GGA pseudo for Nd 
> based on an existing  LDA one using  Vanderbilt's 
> code, converted it to UPF (successfully according to
> uspp2upf.x) and wanted to test it to see its
> performance in a simple calculation. 

>I am using ibrav=2, and one atom at  0.00 0.00 0.00 
> and  another at 0.50 0.50 0.0 - is this the correct
> setting for the NaCl structure? 
Of course, this is OK. 

>Now I have tried to change the  diagonalization
>method to davidson, cg and diis, to no avail. The
>error is  still there, and at the very beginning of
>the scf cycle (the code stops at "Starting wfc are
>atomic").

So, I can suggest that this is due to the Nd
pseudopotential. Did you try to calculate ground state
properties of hypotetical fcc and bcc phases for Nd?

Bests,
Eyvaz.

> 
> Marcos
> 
> > Hi Marcos,
> >
> > Similar problem  was discussed before in the forum
> > many times.
> > Briefly, the problem is due to a fact that an
> > eigenvalue can not converge with a machine
> precision
> > in this particular case.
> > One reason is that a structure you used is not
> > correct. So, have a look at your input file again.
> > If it is not the case use "conjugated-gradient"
> method
> > for diagonalization in &electrons.
> >
> > Bests,
> > Eyvaz.
> >
> > --- Marcos Verissimo Alves <mverissi at ictp.it>
> wrote:
> >
> >> Hi all,
> >>
> >> I am trying to run a simple calculation (scf,
> >> ibrav=2, 2 atoms in the unit
> >> cell, gamma point) using espresso 3.0 but I'm
> >> getting
> >>
> >> from rdiaghg : error #        61
> >> info =/= 0
> >>
> >> How can I solve this? If necessary, I can post my
> >> input and pseudo files.
> >>
> >> Thanks in advance,
> >>
> >> Marcos
> >>
> >> --
> >> Dr. Marcos Verissimo Alves
> >> Post-Doctoral Fellow
> >> Condensed Matter and Statistical Physics Sector
> >> International Centre for Theoretical Physics
> >> Trieste, Italy
> >>
> >> --------
> >>
> >> I have become so addicted to vi that I try to
> exit
> >> OpenOffice by typing :wq!
> >>
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> >
> >
>
-------------------------------------------------------------------
> > Prof. Eyvaz Isaev,
> > Theoretical Physics Department, Moscow State
> Institute of Steel & Alloys,
> > Russia, and
> > Condensed Matter Theory Group, Uppsala University,
> Sweden
> > Eyvaz.Isaev at fysik.uu.se, eyvaz_isaev at yahoo.com
> >
> >
> >
> >
>
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> 
> -- 
> Dr. Marcos Verissimo Alves
> Post-Doctoral Fellow
> Condensed Matter and Statistical Physics Sector
> International Centre for Theoretical Physics
> Trieste, Italy
> 
> --------
> 
> I have become so addicted to vi that I try to exit
> OpenOffice by typing :wq!
> 
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> 


-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, and 
Condensed Matter Theory Group, Uppsala University, Sweden Eyvaz.Isaev at fysik.uu.se, eyvaz_isaev at yahoo.com


       
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