[CP2K:6956] KPoint Implmentation in CP2K

[Juerg Hutter]

Hi

You need the trunk version from the SVN repository. K points are that new.

Juerg




> On Sep 6, 2015, at 2:55 PM, Declan Scullion <dec... at hotmail.co.uk> wrote:
> 
> 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 
>> Winterthurerstrasse 190 
>> CH-8057 Zürich, Switzerland 
>> --------------------------------------------------------------- 
>> 
>> -----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com> 
>> From: Declan Scullion 
>> Sent by: cp... at googlegroups.com 
>> 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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