[CP2K-user] [CP2K:20288] Re: cp2k and Bader analysis

[André Borrfors]

For posterity, I want to add that the ability to print density .cube files 
with a 'complete' electron density within the GAPW scheme (core+valence 
electrons) has been added to cp2k
(see the *TOTAL_HARD_APPROX* key of the *PRINT%E_DENSITY_CUBE* section in the 
input reference 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/E_DENSITY_CUBE.html#CP2K_INPUT.FORCE_EVAL.DFT.PRINT.E_DENSITY_CUBE.DENSITY_INCLUDE>
)

This is done by approximating the non-valence part of the density as a 
spherical gaussian, thus avoiding the artifacts described by Axel earlier 
in this thread.
Hope this helps anyone who have found their way to this thread.

André
On Friday 20 June 2014 at 12:32:21 UTC+2 wolfshow wrote:

> Dear ALL
> Can we  use cp2k to generate the wavefunktion-file of Bader's type now? 
>
> I saw Axel said that "for AIM you need the _complete_ wavefunction, 
> whereas 
> cp2k usually only outputs the valence part (even with *PAW) and 
> that can have a significant impact on the validity and accuracy 
> of the results. so you have to first add the core wavefunction 
> part back that is subtracted out during pseudopotential generation 
> or through the PAW procedure. "
>
> Is it possible to get the _complete_ wavefunction in CP2K now?
>
> Thanks all in advance!
>
> Fengchao
>
>
> 在 2009年9月18日星期五UTC+8下午10时02分32秒，Jörg Saßmannshausen写道：
>
>> Dear Axel,
>>
>> > > I actually tried the Bader code from the group in Texas once and 
>> after a
>> > > long calculation it segfaulted. So I gave up on that and went back to 
>> the
>> > > AIM2000 program.
>> >
>> > the Utexas code is the fastest and best bader code, that i have
>> > ever come across. same as cp2k, it puts some demands on the compiler,
>> > so if it crashed for you, most likely it was miscompiled or you fed
>> > it bad data. i have been using it several times and it was always
>> > working well, fast, and efficient.
>>
>> That was the original intension for using the code: speed.
>> I had downloaded their binary file (Linux x86-64) and was running it on 
>> Debian 
>> Lenny 64bit (Intel i7 quadcore) machine. The input file was a Gaussian 
>> calculation and I thus generated the cube file with Gaussian. The 
>> calculation 
>> itself was ok, I was using the G03 generated wfn file as the input file 
>> for 
>> the AIM2000 program which worked well (same calculation).
>> So, assuming their compiled binary file is ok and assuming the 
>> calculation was 
>> ok, the problem could be a missgenerated cube file. Maybe I should look 
>> into 
>> it again now that I got a bit more time on my hands.
>>
>> All the best from Glasgow!
>>
>> Jörg 
>>
>> -- 
>> *************************************************************
>> Jörg Saßmannshausen
>> Research Fellow
>> University of Strathclyde
>> Department of Pure and Applied Chemistry
>> 295 Cathedral St.
>> Glasgow
>> G1 1XL
>>
>> email: jorg.sassm... at strath.ac.uk
>> web: http://sassy.formativ.net
>>
>> Please avoid sending me Word or PowerPoint attachments.
>> See http://www.gnu.org/philosophy/no-word-attachments.html
>>
>>

-- 
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+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/b4dbdc15-b9fe-4686-b7f4-c8db41e1352fn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240610/b7215f16/attachment.htm>