[gpaw-users] LDOS with non-orthogonal unit cells

[Andrew Logsdail]

Hi Jens,

Thank you for the reply.

I have used the PDOS, but am concerned that the results are only
qualitative - as documented on the page you reference - and am
interested in getting quantitative information as well, for which the
LDOS is most suitable.

Any other suggestions or should I just bite the bullet and use an
orthogonal cell? (Also while I have contact with you, could you confirm
that GPAW calculates with hexagonal PBC conditions if defined, i.e. a
rhmobic unit cell? I have been searching for confirmation online, and
though my calculations all seem to work it'd be nice to hear it from the
authors mouth!)

With best wishes,


Andy

On 11/10/10 08:53, Jens Jørgen Mortensen wrote:
> On Tue, 2010-10-05 at 20:11 +0100, Andrew Logsdail wrote:
>   
>> Hi all,
>>
>> I hope you are all well - I am in need of some advice. I am still
>> relatively new to GPAW and so please excuse any naivety...
>>
>> For my particular calculations, if I were to want the LDOS for specific
>> atoms within a rhombic unit cell, does anyone have any recommendations
>> for how this can be achieved?
>>
>> After initial failure with the Wigner Seitz LDOS I've trawled the code
>> and literature and it seems I can only achieve it with an orthogonal
>> unit cell - however as can be expected changing my unit cell alters the
>> DOS for the system. Are there alternative methods?
>>     
> Have you tried to use atomic orbital DOS:
>
> https://wiki.fysik.dtu.dk/gpaw/documentation/pdos/pdos.html?highlight=ldos#atomic-orbital-pdos
>   
> Jens Jørgen
>
>   
>> 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