[CP2K:6948] KPoint Implmentation in CP2K

[Declan Scullion]

Hi Jeurg,

Thank you for your quick reply. I can't seem to find the directory 
tests/QS/regtest-kp-1 in the latest CP2K version available for download 
(2.6.1). Would you be able to perhaps send me a copy or point me in the 
direction where I could find one?

Regards,

Declan

On Friday, 4 September 2015 17:53:43 UTC+1, jgh wrote:
>
> Hi 
>
> there is currently only a limited number of features available with 
> k-points. 
> This not available features include especially many options on wave 
> function 
> propagation and restarts. 
> The error message you see is a general safeguard to trap all unimplemented 
> features. 
> You can see working examples in the tests/QS/regtest-kp-1 directory. 
> I suggest to start with one of those and adapt to your system step by 
> step. 
> This way you can see if and what option is not implemented. 
>
> regards 
>
> Juerg Hutter 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: cp2k <
> cp... at googlegroups.com <javascript:>> 
> From: Declan Scullion 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 09/04/2015 03:19PM 
> Subject: [CP2K:6948] KPoint Implmentation in CP2K 
>
> 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 
>
>
>
>
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> [attachment "declan.inp" removed by Jürg Hutter/at/UZH] 
>
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