atomic positions optimization means force relaxation.. I have did that. but I am asking about cell parameter optimization. Is it necessary for .cif file getting form COD?? Thanks
On Mon, Mar 18, 2019 at 4:55 PM Stefaan Cottenier < stefaan.cotten...@ugent.be> wrote: > Yes, optimization of the atomic positions is absolutely necessary to have > a meaningful value for Vzz and eta in a supercell. > > > > Stefaan > > > > > > *From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> *On Behalf Of *Ramsewak > Kashyap > *Sent:* Monday, March 18, 2019 12:23 PM > *To:* A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> > *Subject:* [Wien] Large difference in calculated and experimental EFG > > > > Hi Wien2k users, > > I am doing EFG calculation for TiNi monoclinic phase, but I am getting > large difference in Calculated and measured value, I have taken parameters > from COD, then make 2x2x2 supercell and replace one Ti with Ta atom... is > structural optimization is necessary?? and eta value was also quite large > as compare to measured value. > > > > -- > > Ramsewak Kashyap > Saha Institute of Nuclear Physics > 9473811023 > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Ramsewak Kashyap Saha Institute of Nuclear Physics 9473811023
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