k-point in CP2K

Declan Scullion dec... at hotmail.co.uk
Fri Sep 4 16:22:04 CEST 2015


Dear All,

Forgive me for any mistakes I may include in this post as I am new to 
posting on this CP2K forum. I've noticed there has been a partial 
implementation of KPOINTS on cp2k version 2.6 onwards. I have tried 
implementing this and have run into several problems. I have been able to 
solve most of these problems however the latest problem I have not been so 
fortunate. 

I receive an error stating:

 *****************************
********************************************
 *** 16:12:09 ERRORL2 in kpoint_transitional processor 0  :: err=-1000 ***
 *** UNIMPLEMENTED, Method not implemented for k-points                ***
 *************************************************************************
This is received during the routine calling stack:

 ===== Routine Calling Stack =====

            6 qs_rho_update_rho
            5 scf_env_initial_rho_setup
            4 init_scf_run
            3 qs_energies_scf
            2 qs_forces
            1 CP2K

I think I have narrowed the problem down to the source (src) file 
kpoint_transistional.F on line 50 however I don't fully understand the 
syntax here and the file is not commented. I also attach a copy of my input 
file in the hopes of solving this problem. Any help would be greatly 
appreciated. 

Thanks,

Declan


On Monday, 2 March 2015 13:02:31 UTC, Lila Bou√ęssel Du Bourg wrote:
>
> Hi everyone,
> To make it short, what is the weight of a k-point ? If we want more than 
> one kpoint, do we just need to repeat "kpoint" with other coordinates ? Are 
> the coordinates in Brillouin zone ? What am I suppose to write after 
> "scheme" ?
> For exemple, if I have one cell of 5A, 5A and 10A and that I want 2x2x1 
> kpoints, how do I implement that ?
> Thanks for helping !
>
> Lila
>
> PS: http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/KPOINTS.html
>
>
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