[CP2K:9471] Full band structure from Gamma point calculation

[Xiaoming Wang]

Hi,

Thank you for your explanation. But one is usually interested in the band 
structure of the unit cell or even the primitive cell. I am asking because 
I am doing defect calculations, so I want to figure out the defect effect 
on the unit cell band structure, which is widely used for the community. 
 In general, the calculation of a unit cell with n*n*n k mesh is the same 
thing as the calculation with n*n*n supercell with only Gamma point.  The 
eigenstates are all there, so I am wondering if anyone has done similar 
mappings.

Best,
Xiaoming 

On Friday, September 22, 2017 at 3:31:46 AM UTC-4, jgh wrote:
>
> Hi 
>
> you can get a band structure calculation at the end of a gamma point 
> optimization using 
>
>  CP2K_INPUT / FORCE_EVAL / DFT / PRINT / BAND_STRUCTURE 
>
> BUT no hybrid functionals for k-points !!! 
>
> regards 
>
> Juerg 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: cp2k <
> cp... at googlegroups.com <javascript:>> 
> From: Xiaoming Wang 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 09/22/2017 03:59AM 
> Subject: [CP2K:9471] Full band structure from Gamma point calculation 
>
> Hello, 
> Is there a way to get the band structure (E~k relation) from a supercell 
> gamma only calculation? Or is it possible to get the gamma point orbital 
> energies unfolded back on a corresponding (4*4*4 supercell gamma point to 
> unit cell with 4*4*4 k mesh ) regular k mesh of the unit cell? 
> Best, 
> Xiaoming 
>
>
>
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