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 GĂ©nie Physique
Université Ibn Khaldoun - Tiaret
Algerie
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
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