[CP2K:4854] The order of Wannier orbital indices in the output files.

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Jan 9 13:23:21 UTC 2014


the order of Wannier functions cannot be controlled. It depends on
the internal numerics of library functions.
This applies to different run environments (hardware, parallelization)
as well as changes along MD trajectories.
The association of Wannier centers to atoms/molecules is done internally
always using distance criteria, never by indices.


Juerg Hutter

Juerg Hutter                         Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: JQ 
Sent by: cp... at googlegroups.com
Date: 12/20/2013 03:24PM
Subject: [CP2K:4854] The order of Wannier orbital indices in the output files.

Dear CP2K users,

I have a moderate sized system which I am interested to print out the Wannier orbitals at a particular site. For example, the Wannier orbital positioned between carbon and phosphorus atoms.

First, I started with an energetic calculation and print out Wannier centers. After getting the corresponding centers' indices, I can determine the interested sites and I will restart the calculation with exactly the same input files and parameters, except that asking CP2K to print out the selected cube files for the selected sites. However, I notice the indices of Wannier centers will not always be consistent as compared to the first calculation and I can't always get the orbitals I am interested in.

I guess one possibility could be due to the parallel calculation on a computer cluster. The collection of wannier information may not be arranged in the same order due to the parallel processing. Or could this be the case related to the algorithm calculating the Wannier orbitals (which can't be unique)?

Please find the attached files for your information (system size = 91) and the output for your reference. Input parameters like SCF and etc are for testing purpose only. Thanks.  
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[attachment "au24.xyz" removed by Jürg Hutter/at/UZH]
[attachment "input.inp" removed by Jürg Hutter/at/UZH]
[attachment "output.out" removed by Jürg Hutter/at/UZH]

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