[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 [dalco...@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  0.00
0.491523  0.283781  0.00
0.00  0.00  0.00
0.081921  0.141891  0.00
0.054614  0.094594  0.00
0.081921  0.141891  0.00

The same for the last three points

0.300375  0.520265  0.00
0.327682  0.567562  0.00
0.393219  0.397293  0.00
0.491523  0.283781  0.00

HTH,

Andrea

On Tue, 2012-11-20 at 05:12 +, 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 +, 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
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
--
Andrea Dal CorsoTel. 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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[Pw_forum] Band Structure plot

[Andrea Dal Corso]

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  0.00
0.491523  0.283781  0.00
0.00  0.00  0.00
0.081921  0.141891  0.00
0.054614  0.094594  0.00
0.081921  0.141891  0.00

The same for the last three points

0.300375  0.520265  0.00
0.327682  0.567562  0.00
0.393219  0.397293  0.00
0.491523  0.283781  0.00

HTH,

Andrea

On Tue, 2012-11-20 at 05:12 +, 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 +, 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
> 
> 
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
-- 
Andrea Dal CorsoTel. 0039-040-3787428
SISSA, Via Bonomea 265  Fax. 0039-040-3787249
I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it

[Pw_forum] Band Structure plot

[Tsogbadrakh N]

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 [giann...@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 +, 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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[Pw_forum] Band Structure plot

[Priyanka Goud]

That opens through a Postscript viewer. Download the Postscript viewer
software ,install it and visualize "XX.ps" file through it.


Regards,
Priyanka.
**
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[Pw_forum] Band Structure plot

[Paolo Giannozzi]

On Mon, 2012-11-19 at 06:07 +, 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

[Pw_forum] Band Structure plot

[Axel Kohlmeyer]

On Mon, Nov 19, 2012 at 7:07 AM, Tsogbadrakh N  
wrote:
> Dear All,
>
> I am a new user for QE.
>
> I would like to plot the Band Structure for MoS2. In order to do this, I
> first calculated the SCF, NSCF and BANDS calculations at the large number of
> K points. So I created the bands.dat using the band.x program.

[...]

> -
>
> When I use the plotband.x program, the postscript file is created. But it
> does not open as pdf.

postscript is not pdf. if you run on a linux machine
with a standard installation, you'll have a tool called
ps2pdf installed, that you can use to convert (most)
postscript files to pdf files.

> My input file for plotband.x is below:
> -
[...]

> output file (xmgr) > bands in xmgr format written to file
> Bulk_MoS2_NM_BANDS.gnuplot
> output file (ps) > Efermi > deltaE, reference E (for tics)  n=   2
> 3
>   0.4540492  0.4540492
>   -7.237000  -5.603000
>  NaNNaN
>  n=   2   3
>   0.4540492  0.4540492
>   -5.603000  -7.373000
>  NaNNaN

the fact that you get "NaN" is suspicious.
this is usually the result of some illegal math
happening due to unsuitable input parameters
somewhere (not always easy to tell where)
and may render the entire plot output unreadable.

i would recommend to check your entire
set of output data for NaNs and then recheck
and redo those steps that produce them and
find out which is the problem causing them
and eliminate that problem.

good luck,
 axel.


>  n=   2   3
>   0.4540492  0.4540492
>   -7.373000  -7.095000
>  NaNNaN
>  n=   2   3
>   0.4540492  0.4540492
>   -7.095000  -7.247000
>  NaNNaN
> ...
> ...
> ...
> n=   2   3
>1.000185   1.000185
>9.449000   9.291000
>  NaNNaN
> bands in PostScript format written to fileBulk_MoS2_NM_BANDS.ps
> --
>
> Why does not create the PostScript file properly ?
>
> Please help me.
>
> ---
>
>  Tsogbadrakh Namsrai
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum



--
Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.

[Pw_forum] Band Structure plot

[Tsogbadrakh N]

Dear All,

I am a new user for QE.

I would like to plot the Band Structure for MoS2. In order to do this, I first 
calculated the SCF, NSCF and BANDS calculations at the large number of K 
points. So I created the bands.dat using the band.x program.

It looks like as below:
---
 nbnd=  22, nks=44 /
0.491523  0.283781  0.00
  -5.603  -5.569  -5.341  -5.307   0.986   1.102   1.930   2.026   2.529   2.813
   3.564   3.590   4.756   4.860   5.702   5.768   5.999   6.037   8.699   8.717
   9.161   9.291
0.442371  0.255403  0.00
  -5.662  -5.621  -5.369  -5.327   1.044   1.161   1.987   2.091   2.554   2.841
   3.594   3.619   4.760   4.902   5.667   5.730   5.910   6.001   8.692   8.715
   9.095   9.269
0.393219  0.227025  0.00
  -5.823  -5.771  -5.447  -5.387   1.202   1.327   2.152   2.280   2.611   2.906
   3.681   3.706   4.791   5.008   5.561   5.615   5.750   5.881   8.682   8.717
   8.935   9.215
0.344066  0.198647  0.00
  -6.057  -5.992  -5.560  -5.481   1.413   1.567   2.405   2.572   2.663   2.958
   3.823   3.847   4.869   5.165   5.388   5.430   5.650   5.778   8.696   8.747
   8.748   9.151
0.294914  0.170269  0.00
  -6.327  -6.252  -5.691  -5.594   1.592   1.822   2.712   2.715   2.939   2.961
   4.014   4.037   4.997   5.162   5.192   5.368   5.705   5.801   8.592   8.755
   8.820   9.096
0.245762  0.141891  0.00
  -6.602  -6.520  -5.827  -5.713   1.619   1.982   2.856   2.992   3.053   3.351
   4.243   4.265   4.907   4.928   5.157   5.604   5.902   5.980   8.519   8.866
   8.939   9.067
0.196609  0.113512  0.00
  -6.857  -6.771  -5.954  -5.826   1.481   1.938   3.137   3.186   3.392   3.780
   4.497   4.517   4.651   4.666   5.309   5.833   6.112   6.280   8.585   9.016
   9.083   9.092

  
  ...
  ...

-

When I use the plotband.x program, the postscript file is created. But it does 
not open as pdf.

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:

--
Input file > Reading   22 bands at 44 k-points
Range:   -7.37309.8400eV  Emin, Emax > high-symmetry point:  0.4915 0.2838 
0.   x coordinate   0.
high-symmetry point:  0.0983 0.0568 0.   x coordinate   0.4540
high-symmetry point:  0.4915 0.2838 0.   x coordinate   0.4540
high-symmetry point:  0. 0. 0.   x coordinate   0.4540
high-symmetry point:  0.0819 0.1419 0.   x coordinate   0.4540
high-symmetry point:  0.0546 0.0946 0.   x coordinate   0.4540
high-symmetry point:  0.3277 0.5676 0.   x coordinate   1.0002
high-symmetry point:  0.3932 0.3973 0.   x coordinate   1.0002
high-symmetry point:  0.4915 0.2838 0.   x coordinate   1.0002
output file (xmgr) > bands in xmgr format written to file
Bulk_MoS2_NM_BANDS.gnuplot
output file (ps) > Efermi > deltaE, reference E (for tics)  n=   2  
 3
  0.4540492  0.4540492
  -7.237000  -5.603000
 NaNNaN
 n=   2   3
  0.4540492  0.4540492
  -5.603000  -7.373000
 NaNNaN
 n=   2   3
  0.4540492  0.4540492
  -7.373000  -7.095000
 NaNNaN
 n=   2   3
  0.4540492  0.4540492
  -7.095000  -7.247000
 NaNNaN
...
...
...
n=   2   3
   1.000185   1.000185
   9.449000   9.291000
 NaNNaN
bands in PostScript format written to fileBulk_MoS2_NM_BANDS.ps
--

Why does not create the PostScript file properly ?

Please help me.

---
 Tsogbadrakh Namsrai

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