[Pw_forum] gamma_only problem with bands.x

[Prasenjit Ghosh]

Please look into the archive......it has already been reported.......you
can download the svn version where this has been fixed, or else you can
make the following changes:
In PP/src/bands.f90, the ine
    IF (gamma_only) CALL errore('bands','gamma_only case not implemented',1)
should be moved just after line
    CALL read_file()


Prasenjit


On 28 February 2013 17:11, Surender <surender_kumar at iitb.ac.in> wrote:

> Dear QE users,
>
> I am using PWSCF v.5.0.2 (svn rev. 9392) ( compiled with IFROT-11.1.073,
> MKL-10.2.04,
> OpenMPI-1.5 & internal FFTW) to calculate dos and band structure of Si. I
> had used only
> one processor and got the dos with out any problem but when I used the
> bands.x to create
> the "si.band" file, the following ERROR appeared
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      task #         0
>      from bands : error #         1
>      gamma_only case not implemented
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
> I look up the forum there were some "gamma_only case not implemented"
> errors but in
> differ net context and may be I did not search properly. Any way I get
> around the
> problem by changing line# 105
>
> IF (gamma_only) CALL errore('bands','gamma_only case not implemented',1)
>  TO
>
> IF (.not.gamma_only) CALL errore('bands','gamma_only case not
> implemented',1)
>
> So, I want to know whether the above trick has some unintended effect on
> results.
>
> Thanks
> Surender
> IIT Bombay, India
>
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> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
PRASENJIT GHOSH,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

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