The ABINIT Users Mailing List ( CLOSED )

[Josef Zwanziger <jzwanzig@gmail.com>]

Hi, you probably should back up and start with lesson 1 ;) You haven't
changed the inputs sufficiently, especially the "file of files" which
defines which pseudopotential to use.

On 7/26/09, Bartosz Slomski <bartek1982@gmx.de> wrote:
> Hello,
>
> i am very new to abinit. because i am actually mostly interested in
> simulating bandstructure i started
> with lesson 3, calculating the bandstructure of silicon.
> so far, everything went fine. now, i wanted to check whether i could also
> calculate the bandstructure
> of lead. i only changed some input parameter of the t35.in file.
> running t3x.files was okay, but the data were very similar to that of
> silicon.
> i noticed that by running t3x.files the code takes data from
> /psps_for_tests/14si.pspnc to calculate
> the bandstructure.
>
> so how can i simulate data of pb?
>
> in the next future i want also to simulate some bandstructures taking
> spin-orbit splitting into accout as
> the case for surface states. is that possible with abinit and how?
>
> thanks for answering!
>
> bartek
> --
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>


-- 
Josef W. Zwanziger
Professor of Chemistry
Canada Research Chair in NMR Studies of Materials
Director, Nuclear Magnetic Resonance Research Resource (NMR-3)
Dalhousie University
Halifax, NS B3H 4J3 Canada
tel: +1 (902) 494-1960
fax: +1 (902) 494-1867
web: http://jwz.chem.dal.ca
jzwanzig@gmail.com, jzwanzig@dal.ca