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

Tone Kokalj tone.kokalj at ijs.si
Wed Nov 16 10:49:37 CET 2016


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)



More information about the XCrySDen mailing list