[CP2K:6948] KPoint Implmentation in CP2K

[hut... at chem.uzh.ch]

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]