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[Josef Zwanziger <jzwanzig@gmail.com>]

Soc is discussed in later tutorials, it is possible in abinit.

On 7/26/09, Bartosz Slomski <bartek1982@gmx.de> wrote:
> sorry, but i already fixed that problem. of course i have to find proper
> pseudopot. files for lead :)
>
> but still i want to know something about simulating bandstructure with SOC.
>
> thanks
> -------- Original-Nachricht --------
>> Datum: Sun, 26 Jul 2009 21:31:13 +0200
>> Von: "Bartosz Slomski" <bartek1982@gmx.de>
>> An: forum@abinit.org
>> Betreff: [abinit-forum] Calculating Bandstructure of Pb
>
>> 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