On Fri, Jun 17, 2016 at 12:07 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at>
wrote:

> 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
>>
>>
>> <
>> https://sigads.rediff.com/RealMedia/ads/click_nx.ads/www.rediffmail.com/signatureline.htm@Middle
>> ?>
>>
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> --
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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