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

[JQ]

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.   
>>   -- 
>>  You received this message because you are subscribed to the Google 
>> Groups "cp2k" group. 
>>  To unsubscribe from this group and stop receiving emails from it, send 
>> an email to cp2k+... at googlegroups.com. 
>>  To post to this group, send email to cp... at googlegroups.com. 
>>  Visit this group at http://groups.google.com/group/cp2k. 
>>  For more options, visit https://groups.google.com/groups/opt_out. 
>>   
>>
>> [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] 
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150501/53ca1244/attachment.htm>