Re: [Wien] Regarding problem in insp file

2017-05-23 Thread Lyudmila Dobysheva 
> Thu 23 May 2017, 17:22 +04:00 from mandeep hooda :
> I don't think that the exe-file of spaghetti is corrupted. I run calculations 
> for TiC, it's working fine. I also deleted insp file and regenerated. This 
> time it is showing error at different line. I don't know what it is.

You should give details. Now it is not clear, for example: what means 
"regenerated"?
What is the new insp file?
"Showing error at different line" - what line?
Look at error files in the directory, are they all empty?
As far as I understand you make with w2web? If so - repeat in terminal the 
command "x spaghetti" and copy the output. 

Usually, flying error may appear if the memory during calculation is 
overwritten, due to large arrays, for example.

Best wishes
Lyudmila
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[Wien] Regarding problem in insp file

2017-05-23 Thread mandeep hooda 
I don't think that the exe-file of spaghetti is corrupted. I run
calculations for TiC, it's working fine. I also deleted insp file and
regenerated. This time it is showing error at different line. I don't
know what it is.
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Re: [Wien] insp file of band structure for Zr5Te4

2017-05-23 Thread Lyudmila Dobysheva 

23.05.2017 16:14, mandeep hooda wrote:

I am using w2web sever,
possibly I did not change anything in the file. Please check the
attached file to see what is wrong in it.


I see nothing bad in it... Looks o'k
Does the error repeat? Maybe some mysterious failure?
Is the exe-file of spaghetti not-corrupted?

I am bewildered, a puzzle...

Best wishes
  Lyudmila Dobysheva
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426001 Izhevsk, ul.Kirova 132
RUSSIA
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Re: [Wien] insp file of band structure for Zr5Te4

2017-05-23 Thread Dr. K. C. Bhamu 
your insp file is okay.
I used your template and could reproduce the band structure.
Someone expert user may help you.




On Tue, May 23, 2017 at 5:44 PM, mandeep hooda  wrote:

> Thanks you all  for the quick responses. I am using w2web sever, possibly
> I did not change anything in the file. Please check the attached file to
> see what is wrong in it.
>
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Re: [Wien] xy average of electrostatic potential along [001]

2017-05-23 Thread Gavin Abo 
I could be wrong, but I don't think WIEN2k currently outputs averages of 
electrostatic potentials.  That is probably why Oleg had to write a 
script to do something like that.  You should see the matlab script in 
the post at:


http://zeus.theochem.tuwien.ac.at/pipermail/wien/2013-October/019943.html

To generate the plots in the WIEN2k literature that you refer to, I 
don't know.  You would have to contact the corresponding authors for 
those papers and ask them.  The corresponding author's email address is 
usually given in the article.


I am able to generate the case.rho_onedim file. 
But, potential profile doesn't look like the expected "xy average of 
electrostatic potential along [001]" which I intended to calculate. I 
am pretty sure in this regard because several literatures show the 
overall similar potential profile for different hererostructures which 
I didn't get.


If my understanding was wrong, please correct me and give some 
suggestions how calculate  "xy average of electrostatic potential 
along [001] " using wien2k.

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[Wien] insp file of band structure for Zr5Te4

2017-05-23 Thread mandeep hooda 
Thanks you all  for the quick responses. I am using w2web sever, possibly I
did not change anything in the file. Please check the attached file to see
what is wrong in it.


Zr5Te4.insp
Description: Binary data
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Re: [Wien] Regarding problem in bandstructure plotting

2017-05-23 Thread Dr. K. C. Bhamu 
Did you change band range in case.insp?

At line number 33 in inview.f you see: read(5,*) nb_min, nb_max.

copy case.insp from templates and try to replot the band structure. Just
insert the FER and leave everything as such for the test. If you could plot
the band structure with this test then adjust case.insp for what you want.


Regards

Bhamu



On Tue, May 23, 2017 at 3:01 PM, mandeep hooda  wrote:

> Dear Wien2k users,
>   I am facing problem in bandstructure
> plotting for compound Zr5Te4 having spacegroup I4/m, it is showing
>
> At line 33 of file inview.f (unit = 5, file = 'Zr5Te4.insp')
> Fortran runtime error: Bad integer for item 1 in list input
> 0.1u 0.0s 0:00.16 100.0% 0+0k 0+12520io 0pf+0w
> error: command   /home/csy/wein2k/WEIN2k/spaghetti spaghetti.def
> failed
>
> Please give your suggestions, it will be appreciated.
>
> Thanking you in advance
>
> Mandeep Hooda
>
>
>
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Re: [Wien] Regarding problem in bandstructure plotting

2017-05-23 Thread Lyudmila Dobysheva 

23.05.2017 13:31, mandeep hooda wrote:

I am facing problem in bandstructure
plotting for compound Zr5Te4 having spacegroup I4/m


The program spaghetti [3] tells you that in the file Zr5Te4.insp [1] you 
inserted something wrong instead of some integer [2]


1.At line 33 of file inview.f (unit = 5, file = 'Zr5Te4.insp')
2.Fortran runtime error: Bad integer for item 1 in list input
3.error: command   /home/csy/wein2k/WEIN2k/spaghetti spaghetti.def

If you do not find the place attach - the file.

Best wishes
Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
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[Wien] Regarding problem in bandstructure plotting

2017-05-23 Thread mandeep hooda 
Dear Wien2k users,
  I am facing problem in bandstructure plotting
for compound Zr5Te4 having spacegroup I4/m, it is showing

At line 33 of file inview.f (unit = 5, file = 'Zr5Te4.insp')
Fortran runtime error: Bad integer for item 1 in list input
0.1u 0.0s 0:00.16 100.0% 0+0k 0+12520io 0pf+0w
error: command   /home/csy/wein2k/WEIN2k/spaghetti spaghetti.def
failed

Please give your suggestions, it will be appreciated.

Thanking you in advance

Mandeep Hooda
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