[xcrysden] Reg: Limit of maximum number of K points to plot Fermi surfaces for different structures

[Martin Kroeker]

Check your outputkgen file - this looks as if the kpoint sequence numbers
in the first column are replaced by stars at some point (as the number
of digits exceeds the field width programmed into the kgen program,
meaning you would have to find and change the appropriate line in the
wien code, or edit the outputkgen file so that it always has increasing
numbers in the first column where it now shows stars).
On the other hand IF it can be assumed that the kpoints will always be
in a consecutive order and with no omissions, wn_readbakgen.f could just
skip the first column and simply increment its "itk" value with each
line read (?)

> Dear Sir,
> 
> The error details are as below.
> 
> "At line 125 of file wn_readbakgen.f (unit =8, file= '100.outputkgen')
> Fortran runtime error: Bad integer for item 1 in list input".
> 
> Thanking you.
> 
> 
> On Wed, Nov 16, 2016 at 3:19 PM, Tone Kokalj <tone.kokalj at ijs.si> wrote:
> 
> > On Thu, 2016-11-10 at 19:59 +0530, Peram sreenivasa reddy wrote:
> > >
> > > Dear Wien2k and XCrySDen,
> > >
> > > I am working on FCC compounds (which have four atoms in a unit cell)
> > > with Wien2k code. To get Fermi surface i used 44x 44x 44 K-mesh,
> > > which will create 2168 k points in the Brillouin Zone. With this
> > > number of K points, i get smooth Fermi surfaces.
> > >
> > > After this, i created a supercell which is 8 times larger than the
> > > initial one (which have 32 atoms). In this case, i used 10x10x10 k-
> > > mesh(overall 1000 points) to get Fermi surface (which gave 516 k
> > > points). But i am getting errors while generating Fermi surfaces.
> >
> >
> > Please post some details of the errors that you get.
> >
> > Best regards, Tone
> > --
> > J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
> > (tel: +386-1-477-3523 // fax: +386-1-251-9385)
> >
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> >
> 
> 
> 
> -- 
> *P.V.SREENIVASA REDDY*
> 
> *Research ScholarDepartment of Physics *
> *Indian Institute of Technology*
> *Hyderabad*

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-- 
Dr. Martin Kroeker            martin at ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg