Printing wfn in MD

108 views
Skip to first unread message

Brandon Meza Gonzalez

unread,
Aug 10, 2019, 12:16:45 PM8/10/19
to cp2k
Dear, CP2K users,

I am calculating AIMD, and I wonder:

Is it possible to print a wfn/wfx file in each step of trajectory? 
How could I do it?

Thanks for your value time

Best regards

Brandon Meza

Patrick Gono

unread,
Aug 11, 2019, 9:19:59 AM8/11/19
to cp...@googlegroups.com
Dear Brandon,

the printing of the wavefunction file is controlled in the sub-section:
FORCE_EVAL / DFT / SCF / PRINT / RESTART

You want something like this:
&FORCE_EVAL
    &DFT
        &SCF
            &PRINT
                &RESTART
                    &EACH
                        MD 1
                    &END EACH 
                &RESTART 
                ...
            &END PRINT
            ...
        &END SCF
        ...
    &END DFT
    ...
$END FORCE_EVAL  

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/da9f11a5-671d-42c6-b12a-8e89aa3e4330%40googlegroups.com.

Brandon Meza Gonzalez

unread,
Aug 12, 2019, 1:36:59 PM8/12/19
to cp2k
Dear Patrick

Thanks for your response,

I have already noticed this section, but I don't know if you can create a wafefunction file to integrate it and obtain a topological analysis, using AIMAll software, for instance. 

Do you know this?

Thank you, again,

Best regards, 

El domingo, 11 de agosto de 2019, 8:19:59 (UTC-5), Patrick Gono escribió:
Dear Brandon,

the printing of the wavefunction file is controlled in the sub-section:
FORCE_EVAL / DFT / SCF / PRINT / RESTART

You want something like this:
&FORCE_EVAL
    &DFT
        &SCF
            &PRINT
                &RESTART
                    &EACH
                        MD 1
                    &END EACH 
                &RESTART 
                ...
            &END PRINT
            ...
        &END SCF
        ...
    &END DFT
    ...
$END FORCE_EVAL  

On Sat, 10 Aug 2019 at 18:16, Brandon Meza Gonzalez <bran...@gmail.com> wrote:
Dear, CP2K users,

I am calculating AIMD, and I wonder:

Is it possible to print a wfn/wfx file in each step of trajectory? 
How could I do it?

Thanks for your value time

Best regards

Brandon Meza

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp...@googlegroups.com.

Patrick Gono

unread,
Aug 12, 2019, 3:15:11 PM8/12/19
to cp...@googlegroups.com
Dear Brandon,

The aforementioned wave function file serves as a restart point for the solution of the KS equations. For the purpose you mention, take a look at the .cube files generated in the section:
FORCE_EVAL / DFT / PRINT / MO_CUBES  

You can print the final electronic density as well (and also spin density in the case of spin polarized calculations):

Just for the sake of completness, cube files are human-readable, and represent volumetric data on a regular grid. The format is explained here: http://paulbourke.net/dataformats/cube/
There is a handy tool on the CP2K website to process cube files: https://www.cp2k.org/tools:cubecruncher

Alternatively, you can easily write your own scripts to handle them.

Yours sincerely,
Patrick Gono

To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/2d284e94-f623-4b77-b99d-2132030b2aae%40googlegroups.com.

Brandon Meza González

unread,
May 28, 2020, 4:00:28 PM5/28/20
to cp2k
Dear Patrick,

Thank you so much for your help,

I tried your suggestion but when MO_CUBES key is added, cp2k stops and generates a empty file text.cube.
Do you know what this is happening? and how to solve it?

Best regards


El lunes, 12 de agosto de 2019, 14:15:11 (UTC-5), Patrick Gono escribió:
Dear Brandon,

The aforementioned wave function file serves as a restart point for the solution of the KS equations. For the purpose you mention, take a look at the .cube files generated in the section:
FORCE_EVAL / DFT / PRINT / MO_CUBES  

You can print the final electronic density as well (and also spin density in the case of spin polarized calculations):

Just for the sake of completness, cube files are human-readable, and represent volumetric data on a regular grid. The format is explained here: http://paulbourke.net/dataformats/cube/
There is a handy tool on the CP2K website to process cube files: https://www.cp2k.org/tools:cubecruncher

Alternatively, you can easily write your own scripts to handle them.

Yours sincerely,
Patrick Gono
Reply all
Reply to author
Forward
0 new messages