[xcrysden] Problem with case.outputkgen reading during Fermi Surface rendering

[Gavin Abo]

As a quick test, a single scf cycle was ran with the struct file you 
provided to try to reproduce the error.  With the steps below, though, 
the error wasn't encountered and a fermi surface plot appeared:


username at computername:~/LuNb6Sn6_fs1$ ls -l
total 4
-rw-r--r-- 1 username username 3859 Oct 17 15:14 LuNb6Sn6_fs1.struct
username at computername:~/LuNb6Sn6_fs1$ init_lapw -b
...
   init_lapw finished ok
username at computername:~/LuNb6Sn6_fs1$ ls -l *.outputkgen
-rw-rw-r-- 1 username username 20468 Oct 17 23:48 LuNb6Sn6_fs1.outputkgen
username at computername:~/LuNb6Sn6_fs1$ run_lapw -i 1
  LAPW0 END
  LAPW1 END
  LAPW2 END
  CORE  END
  MIXER END
ec cc fc and str_conv 0 1 1 1

 >   energy in SCF NOT CONVERGED
username at computername:~/LuNb6Sn6_fs1$ xcrysden --wien_fermisurface 
../LuNb6Sn6_fs1

Set "Number of k-points" to 500.
Clicked Generate k-mesh
username at computername:~/LuNb6Sn6_fs1$ ls -l *.outputkgen
-rw-rw-r-- 1 username username 42722 Oct 17 23:56 
LuNb6Sn6_fs1.outputkgen <- File size was 20468 after init_lapw above but 
changed to 42722 after Generate k-mesh in XCrySDen.
Clicked Done
Clicked Calculate Eigenvalues [x lapw1 ]
Clicked Calculate energy [x lapw2 -fermi]
Clicked Render Fermi Surface
Clicked OK (without changing value 0.7276477978 in box)
Selected checkbox for Band number 94 and clicked Selected

Fermi surface plot appeared (but not shown here)


On 10/16/2024 4:11 PM, Samolyuk, German D. wrote:
> Dear colleagues,
>
> I'm trying to plot Fermi Surface in LuNb6Sn6 compound.
>
> Error happens during - Executing: 
> xcrysden-1.6.2-bin-shared/bin/wn_readbakgen bakgen.def
>
> At line 136 of file wn_readbakgen.f (unit=8, file = 
> 'LuNb6Sn6_fs1.outputkgen'  )
> Fortran runtime error: Bad integer for item 1 in list input
>
> I attached LuNb6Sn6_fs1.struct. The LuNb6Sn6_fs1outputkgen file is to 
> big to be attached. It has been obtained executing  >x klist -fbz for 
> 500 kpoints.
>
> Do you know how to resolve the issue?
>
> I need BXSF file, didn't fine any other ways to obtain the files from 
> Wien2K calculations
>
> Thank you,
>
> German
>
> Dr. German D Samolyuk
> Materials Theory Group
> Materials Science & Technology Division
> Oak Ridge National Laboratory
> Post Office Box 2008
> Oak Ridge, TN 37831-6138
> (865) 241-5394
> (865) 241-3650 (FAX)
>
> _______________________________________________
> XCrySDen mailing list
> XCrySDen at democritos.it
> http://www.democritos.it/mailman/listinfo/xcrysden
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