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

JQ gohjin... at gmail.com
Thu Jan 9 14:51:45 UTC 2014


Thank you for this. I guessed the order of output is not in a controlled 
manner but I was not sure. Thanks for your confirmation on this.

On Thursday, 9 January 2014 15:23:21 UTC+2, jgh wrote:
> Hi 
> 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. 
> regards 
> 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<javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zurich, Switzerland 
> --------------------------------------------------------------- 
> -----cp... at googlegroups.com <javascript:> wrote: ----- 
> To: cp... at googlegroups.com <javascript:> 
> From: JQ 
> Sent by: cp... at googlegroups.com <javascript:> 
> 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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