[Pw_forum] Error 61 in rdiaghg

[Eyvaz Isaev]

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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