[CP2K:6015] Definition of supercell and normalisation of Wannier functions

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Jan 21 16:50:28 UTC 2015


1) The supercell = computational cell is specified in

2) Wannier functions are just a special representation of orbitals.
   They are normalized as <W_i | W_j> = delta_ij, where the integral
   is over the supercell. Remember to correctly include PBC and
   that CP2K uses the Gamma point approximation.


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: cp... at googlegroups.com
From: Karl Leikanger 
Sent by: cp... at googlegroups.com
Date: 01/20/2015 05:30PM 
Subject: [CP2K:6015] Definition of supercell and normalisation of Wannier functions

I use CP2K Hartree-Fock and DFT to calculate the Wannier functions. I have a few simple (and possibly stupid) questions that i have problems figuring out given the information in the reference manual.
1) How do you specify the size of the supercell of the periodic system and 
2) how is the Wannier functions normalised in the code. 
Regards,Karl R. Leikanger.


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