[Wien] Constrained LDA calculations to find effective U

[Peter Blaha]

Look at the document describing constraint LDA calculations in the 
textbook section of wien2k.at


On 05/30/2016 07:13 AM, SOHAN LAL wrote:
>
> Dear Wien2k users,
>
>
>       I am new inWien2k code. I want to calculate the effective U for NiO. I want to
> know, how to put the constrained number of d electrons in the core. Ni2+
> has 8 d electrons. In order to calculate U, two calculations one with
> 4.5 up, 4 dn electrons, and second one with 4.5 up and 3 dn constrained
> d-electrons for one of the Ni atoms are necessary according to ref: G.
> K. H. Madsen and P. Nov´ak, Europhys. Lett. 69, 777 (2005).I want to
> know, how NiO.incup and NiO.incdn files are made such that the 4.5 up
> and 4 dn constrained d electrons are included in the core for 1st
> calculations. Plese shed a light on this. Thanks $ Regards Sohan Lal
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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