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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