The ABINIT Users Mailing List ( CLOSED )

[marc.torrent@cea.fr]

Hello Franck,

Thanks for having pointed out an error !
(introduced between 5.5.x and 5.6.x versions of Abinit).

If you want your ABINIT to work, you have to replace 
~abinit/src/13paw/partial_dos_fractions_paw.F90 by the enclosed file 
(and recompile)...

... or wait for the 5.6.4 version to be soon released.

Marc Torrent
CEA-Bruyeres-le-Chatel - France


Frank Grosse a écrit :
>  
> Hello,
> I encountered an error with the PAW tutorial when trying to evaluate the PAW
> contributions to the DOS. As input I use the modified tpaw1_4.in as
> described in the tutorial (attached) with the 6c.lda.atompaw
> pseudopotential.
>
> With abinit version 5.6.3. I get the following error message:
>
> STOP Error in cprj_alloc: wrong sizes !
>
> and it does not produce the DOS output file. The last output in the log is
> for
>
> ...
>  get dens in sphere for ikpt,isppol =  110 1
> ...
>
> With the angular analysis for every band. Last band 
>
>   Angular analysis 
>  
>  Atom #   1 is   C, in-sphere charge =  0.241300
>  l=0, charge=0.006570, m=-l,l splitting: 0.007
>  l=1, charge=0.185938, m=-l,l splitting: 0.000 0.090 0.095
>  l=2, charge=0.047265, m=-l,l splitting: 0.015 0.014 0.017 0.000 0.001
>  l=3, charge=0.001077, m=-l,l splitting: 0.000 0.000 0.000 0.000 0.000 0.000
> 0.000
>  l=4, charge=0.000451, m=-l,l splitting: 0.000 0.000 0.000 0.000 0.000 0.000
> 0.000 0.000 0.000
>
>  Sum of angular contributions for all atomic spheres 
>  l=0, charge =0.006570 proportion =0.027226
>  l=1, charge =0.185938 proportion =0.770566
>  l=2, charge =0.047265 proportion =0.195875
>  l=3, charge =0.001077 proportion =0.004465
>  l=4, charge =0.000451 proportion =0.001868
>
>  Total over all atoms and l=0 to 4 :  0.241300
>  
>
>
> I tried the parallel version, and a serial version compiled with Intel 10.1
> as well as the precompiled GNU version from the abinit website. No
> difference. Using version 5.4.4. with the identical input files, everything
> is fine.
>
> I also tried 6c.lda.test-2proj.atompaw and 6c.lda.test-6proj.atompaw with
> identical behavior.
>
>
> The initial scf steps work fine, with numerical differences between version
> 5.4.4 and 5.6.3 though. 
>
> Could someone confirm that and maybe help resolve the issue?
> Thanks in advance.
>
> Regards,
>
> Frank 
>
>
>
> ============================================
> Dr. Frank Grosse
> Humboldt-Universität zu Berlin
> Institut für Physik
> AG Festkörpertheorie
> Newtonstraße 15
> D-12489 Berlin
> Tel. +49-30-20934993
> email Frank.Grosse@physik.hu-berlin.de
>
>
>

Attachment: partial_dos_fractions_paw.F90.tgz
Description: application/compressed-tar