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

JQ gohjin... at gmail.com
Sat May 2 05:32:55 UTC 2015

Hi, unless specifically mentioned, cp2k output should use atomic unit. In 
this case, it is Hatree.

On Saturday, 2 May 2015 08:11:14 UTC+3, Houwen wrote:
> Hi   in the output of wannier state file. The last column is the energy 
> and my question is that what's the unit of this energy ? Ha or eV ?
> On Thursday, January 9, 2014 at 9:23:21 PM UTC+8, 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 
>> 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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