On Fri, Jun 17, 2016 at 12:07 PM, Peter Blaha <[email protected]> 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 >> ?> >> >> >> >> >> >> >> >> >> >> _______________________________________________ >> Wien mailing list >> [email protected] >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/[email protected]/index.html >> >> > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: [email protected] WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html >
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