[gpaw-users] Calculating IPR and Y_lm analysis

[Andrew Logsdail]

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;                                                                                                                                                                         
                                                                                                                                                                                                                                                                                                                                                    

for filename in
files:                                                                                                                                                             

    count +=
1                                                                                                                                                                     

                                                                                                                                                                                   

    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.

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

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