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[Juan María García Lastra <garcialjm@unican.es>]

Hi and thank you for the quick answer, but the calculations were not done in
parallel.

Regards,

Juanma

-----Mensaje original-----
De: Anglade Pierre-Matthieu [mailto:anglade@gmail.com] 
Enviado el: martes, 04 de septiembre de 2007 17:07
Para: forum@abinit.org
Asunto: Re: [abinit-forum] Problem with KSS files

Hi,

Are you running in parallel ?
In the case you answer yes to this question, it is possible that the
error message is in
some temporary log files generated by each processor. Have you had a
look there (notice that processor logs may differ) ?

regards

PMA

On 9/4/07, garcialjm@unican.es <garcialjm@unican.es> wrote:
> Dear Abinit forum members,
>
> I have problem to generate the KSS file with the latest version of ABINIT
(I had also problems with previous versions). I have run the calculation in
several plataforms, but it always stops without any error message. This is
the input file:
>
> INPUT FILE
>
> acell 17.598 9.059 6.643 angstrom
>
> enunit 1
>
> nbandkss -1
>
> istwfk 1 1
>
> symmorphi 0
>
> ntypat 5
> znucl 78 17 7 6 1
>
> nband 200
>
> natom  92
> natrd  12
> typat 1 2 3 4 4 4 4 4 5 5 5 5
> xred
>               0.0000000000E+00  9.6676409262E-01  2.5000000000E-01
>               9.0333387142E-02  7.8432314128E-01  2.5000000000E-01
>               7.3025422589E-02  1.3533939083E-01  2.5000000000E-01
>               1.4813222070E-01  1.2225211910E-01  2.5000000000E-01
>               1.9485628558E-01  2.4350167592E-01  2.5000000000E-01
>               1.6261311096E-01  3.8229164940E-01  2.5000000000E-01
>               8.4976076507E-02  3.9592559651E-01  2.5000000000E-01
>               4.0852452778E-02  2.7033082504E-01  2.5000000000E-01
>               5.9040593898E-02  5.0560926362E-01  2.5000000000E-01
>               1.9795018781E-01  4.8105832937E-01  2.5000000000E-01
>               2.5652968255E-01  2.3009169426E-01  2.5000000000E-01
>               1.6890816530E-01  1.0086529108E+00  2.5000000000E-01
>
> spgroup 63
> chkprim 0
>
> ecut 20.0
>
> kptopt 1
> ngkpt 1 1 2
> shiftk 0.0 0.0 0.0
>
> nstep 90
> toldfe 1.0d-6
> diemac 1.0
> diemix 0.5
>
> END OF THE INPUT FILE
>
> And this is the output point in which it stops:
>
> OUTPUT FILE
>
>  At SCF step   13, etot is converged :
>   for the second time, diff in etot=  9.266E-08 < toldfe=  1.000E-06
>
>  Cartesian components of stress tensor (hartree/bohr^3)
>   sigma(1 1)=  3.65720097E-04  sigma(3 2)= -1.38904380E-10
>   sigma(2 2)=  3.80621182E-04  sigma(3 1)=  0.00000000E+00
>   sigma(3 3)=  3.37704677E-04  sigma(2 1)=  0.00000000E+00
>
>
> ======================================================================
>  Calculating and writing out Kohn-Sham electronic Structure file  Using
diagonalized wavefunctions and energies (kssform=1)  number of Gamma
centered plane waves  32327
>  number of Gamma centered shells   8279
>  number of bands  30510
>  maximum angular momentum components      4
>  Diagonalized eigenvalues
>    k    eigenvalues [eV]
>
> END OF THE OUTPUT FILE
>
> Do you know anything about this error? Thank you in advavnce,
>
> Dr. Juan Maria Garcia Lastra
> ETSF. San Sebastian. Spain.
>


-- 
Pierre-Matthieu Anglade