[CPMD-list] CPMD Exercises

[kohsj at ihpc.a-star.edu.sg]

Dear Prof Kohlmeyer,

Thanks for your kind response.  I've proceeded on to the first exercise and managed to generate the output file.  I've used the potentials "H_GIA_BLYP", "H_SG_BLYP" and "H_SG_LDA" (hope you know what these files mean).

I noticed that there's this warning message:

 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 WARNING! XC FUNCTIONALS INCONSISTENT FOR H_GIA_BLYP
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

when the two potentials with subcript "BLYP" were used.  What do they mean?  Are there any implications for this?

Thanks for your attention.


Adrian.




----- Original Message -----
From: Axel Kohlmeyer <axel.kohlmeyer at theochem.ruhr-uni-bochum.de>
Date: Wednesday, May 12, 2004 3:48 pm
Subject: Re: [CPMD-list] CPMD Exercises

 On Wed, 12 May 2004 kohsj at ihpc.a-star.edu.sg wrote:
 
 AK> Dear Prof Hutter,
 
 dear adrian,
 
 although i am not prof. hutter <g>, i hope i can provide 
 the answers you need.
 
 AK> I'm currently trying out the exercises listed on your website.  
 I'm on
 AK> practice for the h2 molecule.  My questions are as follows:
 AK> 
 AK> 1.     What does it mean by the keyword "NEWCODE" under section 
 &DFT?
 there a two implementations of the functionals in CPMD. this activates
 the newer one (which is also the default and recommended). this is
 featured in the manual, but at the _end_ of the list of keywords.
 
 
 AK> 2.  What do the contents under section &ATOMS refer to?  They 
 couldn'tAK> be found anywhere in the manuals.
 
 the format of the &ATOMS section _is_ explained in the manual. just
 look under 'Further details of the input'.
 
 AK> 3.  Also, I realized that there was a section in the Appendix
 AK> explaining the generation of pseudopotentials for this set of
 AK> practice.  Where and how will these be used?
 
 you can take the pseudopotentials you need from the pseudopotential
 library in the CPMD dowload section. if you want to create 
 pseudopotentials for CPMD yourself (not recommended if you are a 
 beginner) or learn some more about their properties and derivation, 
 then you can for example have a look at the documention provided
 with paolo gianozzi's pseudopotential code. 
 <" target="l">http://www.nest.sns.it/~giannozz/software.html>
 
 
 AK> 4.  A general question... What are the most basic sections and
 AK> keywords we need to use in creating an input file?  How are the
 AK> pseudopotentials referred to in the input file?
 
 you need the sections &CPMD, &DFT, &SYSTEM, and &ATOMS.
 the syntax of pseudopotential specification is discussed 
 in the manual.
 
 as for the h2-example. some weeks ago, i started working on a
 real cpmd-tutorial starting with the material from juerg hutters
 homepage. since i can only work on it in my (currently very 
 sparse) free time, there is very little there yet (basically only 
 the h2 wavefunction optimization and the and a discussion of the 
 input and output). also it has not been reviewed by anybody, 
 so there are likely to be many errors or omissions.
 
 if this doesn't scare you, you can still have a peek at it at:
 http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-
 tutor/part2.html
 also there is a (much more involved) example for studing 
 proton transport in bulk water which, however, assumes, that you 
 have some previous experience in classical MD, at
 
 http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-intro.html
 
 hope this will help you,
 	axel kohlmeyer.
 
 AK> Thank you very much for your kind attention.
 AK> 
 AK> 
 AK> Rgds,
 AK> Adrian.
 AK> 
 
 -- 
 
 
 =======================================================================
 Dr. Axel Kohlmeyer                        e-mail: axel.kohlmeyer at rub.de
 Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
 Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
 D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
 =======================================================================
 
 
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