[Pw_forum] Error 61 in rdiaghg

[Marcos Verissimo Alves]

Hi Eyvaz,

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 0.50 - is this the correct setting for the NaCl
structure? 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").

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
>>
>> --------
>>
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>> 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!