[Wien] Constrained LDA calculations to find effective U

[Peter Blaha]

Checking your description:

You cannot use the default in1 file (you point 5).

Modify it as indicated in the instructions on the web.

On 06/16/2016 02:40 PM, SOHAN LAL wrote:
> Respected Dr. P. Blaha,
>
>             Thank you for your reply.  I tried to reproduce the
> effective U for NiO according to the procedure given in the textbook
> section of wien2k.at <http://wien2k.at>. I computed the value of U=0.09
> Ry, which is much less than as mentioned in notes where U=0.438 Ry. I
> think some mistake may be done in modifying the various files like in1,
> in2 and inc etc. I have attached the separate file containing these
> modified files and the procedure to calculate U. Please shed a light on
> this. I shall be thankful to you for your kindness.
> Thanks & Regards
> Sohan
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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