[gpaw-users] Calculating IPR and Y_lm analysis

[Michael Walter]

Hi

2010/10/29 Andrew Logsdail <ajl340 at bham.ac.uk>

>  Hi all,
>
> Hope you are all well - I have two questions for you this morning, for
> which I'd be grateful of any suggestions:
> *
> (b) IPR*
>
> Calling the IPR function with the following code gives me the error
> included below. There is no documentation that I can find so I'm kind of
> scratching in the dark about it. My paw files contain all the previously
> calculated information (i.e. mode='all') for an small Au cluster in a
> rhombic unit cell. I am not enitrely familiar with the code, so am unable to
> pinpoint the origin of this problem. Can anyone shed any light on this? My
> intuition says perhaps I should run this fresh from a calculation, as
> opposed to reading from a saved calculation, but my gut tells me this won't
> make any difference (I'm trying it just to check).
>
> *============*
>
> import sys
> from gpaw import GPAW
> from gpaw.utilities.dos import
> get_all_electron_IPR
>
>
>
> files_length =
> int(sys.argv[1])
>
> files =
> ['']*files_length
>
>
>
> for i in
> range(files_length):
>
>     files[i] =
> sys.argv[i+2]
>
>
>
> count =
> 0;                                                                                                                                                                    &nbs
> p;
>
>
>
> for filename in
> files:
>
>     count +=
> 1                                                                                                                                                                    &nbsp
> ;
>
>
>     calc = GPAW(filename,
> txt=None)
>
>     print
> filename
>
>
>
>     get_all_electron_IPR(calc)
>
> *============
>
> Results in:
>
> ============*
> Au16_change_cell.gpw
>
> inverse participation function
> -----------------------------------
>     k  band        eps        ipr
> -----------------------------------
> Traceback (most recent call last):
>   File "ipr.py", line 23, in <module>
>     get_all_electron_IPR(calc)
>   File "/usr/local/lib/python2.6/site-packages/gpaw/utilities/dos.py", line
> 216, in get_all_electron_IPR
>     n_iter = xccorr.expand_density(D_sLq, xccorr.n_qg, None)
> AttributeError: OldXCCorrection instance has no attribute 'expand_density'
>
> *============*
>
> *(a) Y_lm analysis*
>
> I am interested in doing some Y_lm analysis on my cluster(s), and can see
> that it is implemented through the code, perhaps most prominently in
> "gpaw.analyse.expandyl". However there appears to be minimal to no
> documentation, which makes life difficult for a relative newcomer like
> myself.
>

> Is anyone able to point me in the correct direction of how to implement
> this analysis? And the requirements of the function(s)? For instance do I
> need to change my unit cells to orthogonal? etc. etc.
>
>
yes, unfortunately there is no documentation. Check test/ylexpand.py on how
to use it.

Most probably it will fail if the unit cell is not orthogonal.

Michael

As always I look forward to your responses
>
> With regards,
>
>
> Andy
>
> --
>
>
> Andrew James Logsdail
>
> Computational Chemistry
> School of Chemistry
> College of Engineering and Physical Sciences
> University of Birmingham
> Edgbaston
> B15 2TT
>
> T: +44(0)121 414 7479
> F: +44(0)121 414 4403
> E: ajl340 at bham.ac.uk
>
>
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>



-- 
------------------------------------------
Michael Walter
Address: Freiburger Materialforschungszentrum
         Stefan-Meier-Straße 21
         D-79104 Freiburg i. Br.
         Germany
Tel.: +49 761 203 4758 and +49 761 203 7695
Fax: +49 761 203 4701
email: Michael.Walter at fmf.uni-freiburg.de
www: http://omnibus.uni-freiburg.de/~mw767
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