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

[Peram sreenivasa reddy]

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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