k-point in CP2K

[Lila Bouëssel Du Bourg]

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

[hut...@chem.uzh.ch]

Hi

the k-point implementation in CP2K is only active for a reference
method (SCPTB). For all other electronic structure methods, most
notably KS-DFT, we hope to get it ready for one of the next releases.

best regards

Juerg
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp...@googlegroups.com wrote: -----To: cp...@googlegroups.com
From: Lila Bouëssel Du Bourg
Sent by: cp...@googlegroups.com
Date: 03/02/2015 02:02PM
Subject: [CP2K:6169] k-point in CP2K

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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[Lila Bouëssel Du Bourg]

Ah ok, that's why it didn't work for me. Well, thanks for this answer anyway!

Lila

[janos...@gmail.com]

Dear All,

I have seen in version history that a partial implementation of k-point sampling is already done also for DFT in the Trunk. I grepped the source code for k-point, but I have found some "does not yet handle k-points" comments in the code. So I would like to ask if geometry optimization or single-point DFT energy evaluation is already available in CP2K with k-point sampling. I am also interested if it can be combined with libxc for pure functionals.

Could you also comment on the efficiency of the implementation? Have you by any chance compared the performance of k-point sampling of CP2K with some other codes like Quantum Espresso?

Thanks for the developers for implementing the new features! With every release I have some points less in my wishlist :).


Best regards,

Janos 

[hut...@chem.uzh.ch]

Hi

the implementation is at an early stage:

- when it runs through it is not tested
- when it stops, it is not implemented

Some notable unimplemented features are:

- restarts
- most density/wavefunction propagations
- hybrid functionals
- most properties
- band structures

No performance data is available: I expect it to be
very competitive for system with about 100 atoms and many k-points.

regards

Juerg Hutter

--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp...@googlegroups.com wrote: -----To: cp2k <cp...@googlegroups.com>
From: "Janos...@googlemail.com"
Sent by: cp...@googlegroups.com
Date: 08/10/2015 10:29AM
Subject: Re: [CP2K:6880] k-point in CP2K

Dear All,

I have seen in version history that a partial implementation of k-point sampling is already done also for DFT in the Trunk. I grepped the source code for k-point, but I have found some "does not yet handle k-points" comments in the code. So I would like to ask if geometry optimization or single-point DFT energy evaluation is already available in CP2K with k-point sampling. I am also interested if it can be combined with libxc for pure functionals.Could you also comment on the efficiency of the implementation? Have you by any chance compared the performance of k-point sampling of CP2K with some other codes like Quantum Espresso?

[janos...@gmail.com]

Dear Juerg Hutter,

Thanks for the prompt reply about this promising implementation! Once it will be ready for use if will be very handy!

Best regards,

Janos 

[Declan Scullion]

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