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Re: [abinit-forum] equal input leads to different results

From: Willy Offermans <Willy@offermans.rompen.nl>
To: forum@abinit.org
Subject: Re: [abinit-forum] equal input leads to different results
Date: Thu, 10 Jul 2008 17:44:16 +0200

Dear abinit friends,

I have tested the O-GGA-hard-uspp.paw and it performs much better with
respect to energy convergence than the O_GGA_abinit PAW file. Therefore
I will not consider the use of the O_GGA_abinit paw file. Is there a
way to obtain more uspp.paw files. I'm looking for Co Zn C N O and H.
H, C, N and O are available, but Co and Zn not. Of course I'm willing
to test them, but I'm not sure if I can make the paw files myself.

I will test the H, C and N uspp.paw files as well.

I could also use the Zn_GGA_abinit and Co_GGA_abinit, but I'm not sure
how these perform.

Any feedback is very much appreciated.

On Thu, Jul 10, 2008 at 05:05:10PM +0200, TORRENT Marc wrote:
> <!DOCTYPE html PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
> <html>
> <head>
> <meta content="text/html;charset=ISO-8859-1" http-equiv="Content-Type">
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> Willy, 
>  
> You chose to download a PAW dataset from the atompaw table. 
>  
> Such datasets are generated on a regular grid (here, more than 4000)
> points, and: 
>  - this is not efficient for Abinit; it's better to use datasets on
> logarithmic grids (less cpu-demanding) 
>  - it seems that there is a problem with regular grids in the last
> version of Abinit; this problem was already mentioned to me and I had
> forgotten it; it's now up in my personnal list... 
> Regular grids where accepted in older versions of Abinit, but a new
> developpement seems to have broken this capability. 
>  
> So, what is the solution ?: 
> If you absolutely want to use this PAW dataset, you have to convert it
> on a logarithmic grid. 
> You have to use the atompaw tool (+atompaw2abinit translater). 
> Download the input file from
> <a class="moz-txt-link-freetext"
> href="http://www.wfu.edu/%7Enatalie/papers/pwpaw/periodictable/atoms/NO/O_GGA_input";>http://www.wfu.edu/%7Enatalie/papers/pwpaw/periodictable/atoms/NO/O_GGA_input</a> 
> Add "loggrid" (without quotes) at the end of the second line 
> Download the atompaw and atompaw2abinit tools from
> <a class="moz-txt-link-freetext"
> href="http://www.abinit.org/PAW/AtomPAW2Abinit-Manual-html/AtomPAW2Abinit.htm";>http://www.abinit.org/PAW/AtomPAW2Abinit-Manual-html/AtomPAW2Abinit.htm</a> 
> Compile them and use them as: 
> atompaw < O_GGA_input 
> atompaw2abinit (reply O.atomicdata to the first question and type enter
> to the others) 
> You get a abinit.pawps file which is exactly the same PAW dataset as
> O_GGA_abinit except that it is defined on a logarithmic grid. 
>  
> I enclose the result I get with your input file, using the new PAW
> dataset; O-O bond length seems acceptable. 
>  
> Also note that the O_GGA_abinit dataset uses only 2 non-local
> projectors for the PAW on-site parts... this seems to be enough for the
> dimer, but couldn't be for other systems. 
>  
> Don't be surprised by the several WARNING about negative densities;
> they generally appear when the simulation cell contains vaccuum (this
> is the case here) and should disappear before the end of the
> computation. You can forget them is the printed negative value is low
> (10-5, 10-6...). 
>  
>  
> Marc 
>  
> Willy Offermans a écrit :
> <blockquote cite="mid:20080710142002.GA4387@wiz.vpn.offrom.nl"
> type="cite">
> <pre wrap="">Dear abinit friends,
>
> I have installed the abinit versions 5.5.3 and 5.5.4 on my laptop running
> debian linux 2.6.22 kernel.
>
> In both cases, I could perform calculations with the 08-O.GGA.fhi PP file
> and
> O-GGA-hard-uspp.paw. The results look promising. At least the O-O
> bond length is reasonable.
>
> However, in both cases, I obtained an error msg by using the O_GGA_abinit
> PAW file.
> <snip>
>
> Fast computation of inverse cubic root failed.
> Action : contact ABINIT group.
>
> </snip>
>
> I was advised to contact the abinit group. I will include the input
> files and the log files.
>
> So I cannot yet conclude that 5.5.4 will give a reasonable result.
>
>
> I hope someone can provide feedback.
>
> On Thu, Jul 10, 2008 at 11:33:57AM +0200, Anglade Pierre-Matthieu wrote:
> </pre>
> <blockquote type="cite">
> <pre wrap="">Matthieu, In this case I think you meant "full proof" not
> "fool proof" right ?
>
> On Thu, Jul 10, 2008 at 11:07 AM, matthieu verstraete
> <a class="moz-txt-link-rfc2396E"
> href="mailto:matthieu.jean.verstraete@gmail.com";><matthieu.jean.verstraete@gmail.com></a>
> wrote:
> </pre>
> <blockquote type="cite">
> <pre wrap="">Hello Willy,
>
> alwayts take the latest (5.5.4 and soon 5.5.5): the last number implies it
> has had the most number of bug fixes - also incorporating, e.g. bugs which
> are found and fixed in 5.6 (not released yet) and which were present in 5.5.
>
> It would be good to hear PAW is stable and platform independent. The
> automatic tests do a lot to this end, but obviously are not fool proof.
>
> Matthieu
>
>
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> NEW ADDRESS/TELEPHONE 15/5/2008
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> Dr. Matthieu Verstraete
>
> European Theoretical Spectroscopy Facility (ETSF)
> Dpto. Fisica de Materiales, Phone: +34-943018393
> U. del Pais Vasco, Fax : +34-943018390
> Centro Joxe Mari Korta, Av. de Tolosa, 72, Mail : <a
> class="moz-txt-link-abbreviated"
> href="mailto:mjv500@york.ac.uk";>mjv500@york.ac.uk</a>
> E-20018 Donostia-San Sebastian, Spain
>
> <a class="moz-txt-link-freetext"
> href="http://www-users.york.ac.uk/~mjv500";>http://www-users.york.ac.uk/~mjv500</a>
>
> </pre>
> </blockquote>
> <pre wrap="">
>
> --
> Pierre-Matthieu Anglade
> </pre>
> </blockquote>
> <pre wrap="">
> </pre>
> </blockquote>
>  
> </body>
> </html>

--
Met vriendelijke groeten,
With kind regards,
Mit freundlichen Gruessen,
De jrus wah,

Willy

*************************************
Dr. W.K. Offermans
CAT Postdoctoral Fellow
CAT Catalytic Center
Institut für Technische und Makromolekulare Chemie
RWTH Aachen
Worringerweg 1, Raum 38C-150
D-52074 Aachen, Germany
Phone: +49 241 80 28592
Home: +31 45 544 49 44
Mobile: +31 653 27 16 23
e-mail: Willy@Offermans.Rompen.nl
e-mail: Willy.Offermans@CatalyticCenter.RWTH-Aachen.de

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[abinit-forum] equal input leads to different results, Willy Offermans (WOffermans), 07/09/2008
- Re: [abinit-forum] equal input leads to different results, TORRENT Marc, 07/09/2008
  - Re: [abinit-forum] equal input leads to different results, Willy Offermans, 07/10/2008
    - Re: [abinit-forum] equal input leads to different results, matthieu verstraete, 07/10/2008
      - Re: [abinit-forum] equal input leads to different results, Anglade Pierre-Matthieu, 07/10/2008
        
        {Spam?} Re: [abinit-forum] equal input leads to different results, Willy Offermans, 07/10/2008
        
        Re: {Spam?} Re: [abinit-forum] equal input leads to different results, TORRENT Marc, 07/10/2008
        
        Re: [abinit-forum] equal input leads to different results, Willy Offermans, 07/10/2008
        
        Re: {Spam?} Re: [abinit-forum] equal input leads to different results, TORRENT Marc, 07/10/2008
        
        Re: [abinit-forum] equal input leads to different results, Adam Sorini, 07/10/2008
        
        Re: [abinit-forum] equal input leads to different results, Anglade Pierre-Matthieu, 07/10/2008