[Pw_forum] Band Structure plot

[Tsogbadrakh N]

Dear All,

I have plotted the Band Structure using the tpiba_b option for K point in the non SCF and bands calculations.

Thanks.

-------
Dr. Tsogbadrakh Namsrai

________________________________________
From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] on behalf of Andrea Dal Corso [dalcorso at sissa.it]
Sent: Tuesday, November 20, 2012 4:47 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] Band Structure plot

Please choose some path in reciprocal space. The plotting program gets
confused if the k points do not follow a path.
Points 9-14 are not along a line:

            0.098305  0.056756  0.000000
            0.491523  0.283781  0.000000
            0.000000  0.000000  0.000000
            0.081921  0.141891  0.000000
            0.054614  0.094594  0.000000
            0.081921  0.141891  0.000000

The same for the last three points

            0.300375  0.520265  0.000000
            0.327682  0.567562  0.000000
            0.393219  0.397293  0.000000
            0.491523  0.283781  0.000000

HTH,

Andrea

On Tue, 2012-11-20 at 05:12 +0000, Tsogbadrakh N wrote:
> Dear All,
>
> I have checked interactively, the problem is same.
> Main problem is "NaN" on the output file for plotband. The postscript does not understand it.
>
> My input file for plotband is not properly ?
>
>
>
> -------
> Dr. Tsogbadrakh Namsrai
>
> ________________________________________
> From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] on behalf of Paolo Giannozzi [giannozz at democritos.it]
> Sent: Monday, November 19, 2012 6:11 PM
> To: PWSCF Forum
> Subject: Re: [Pw_forum] Band Structure plot
>
> On Mon, 2012-11-19 at 06:07 +0000, Tsogbadrakh N wrote:
>
>
> > My input file for plotband.x is below:
> > -------------
> >  Bulk_MoS2_NM_BANDS.dat
> >    -8.0 10.0
> >    Bulk_MoS2_NM_BANDS.gnuplot
> >    Bulk_MoS2_NM_BANDS.ps
> >    7.7085
> >    0.05  7.7085
> > -------------
> >
> > The output file for plotband.x looks like
>
>
> ... a mess. Run plotband,x interactively. It will prompt for what
> it needs
>
> PG
>
> --
> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
>
>
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--
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Bonomea 265              Fax. 0039-040-3787249
I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it


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