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

[hut... at chem.uzh.ch]

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
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: Xiaoming Wang 
Sent by: cp... at googlegroups.com
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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