[CP2K:6948] KPoint Implmentation in CP2K

hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri Sep 4 16:53:38 UTC 2015


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 
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.


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. 




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[attachment "declan.inp" removed by Jürg Hutter/at/UZH]

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