[Wien] How to set the d orbitals to do calculation with LDA+U

2014-12-27 Thread Abed Reg
Dear wien2k users

I'm doing a calculation of transition-metal material NiO with the LDA+U
methode and I want to know how to set the correlated states (d orbitals) .

I will be very grateful

-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
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Re: [Wien] How to set the d orbitals to do calculation with LDA+U

2014-12-27 Thread Gavin Abo

lorb = 2 in case.inorb and l = 2 in case.indm [1-3]

[1] http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-March/012306.html
[2] http://zeus.theochem.tuwien.ac.at/pipermail/wien/2004-July/003071.html
[3] For additional information on case.inorb and case.indm, see section 
7.3.3 Input and section 7.9.3 Input in the WIEN2k 14.2 usersguide, 
respectively: http://www.wien2k.at/reg_user/textbooks/usersguide.pdf


On 12/27/2014 8:39 AM, Abed Reg wrote:


Dear wien2k users

I'm doing a calculation of transition-metal material NiO with the 
LDA+U methode and I want to know how to set the correlated states (d 
orbitals) .


I will be very grateful

--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
___
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Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html