In 2x2x2 supercell, total no. of atoms was 24 and it gave EFG value 6.5 10**21V/m**2 with eta 0.81. I have also calculated for 3x3x2 supercell has 48 atoms and it gave EFG value 6.3 10**21V/m**2 with eta 0.88
While experimental is about EFG is 4.4 with eta 0.60.. On Mon 18 Mar, 2019, 7:39 PM Peter Blaha, <pbl...@theochem.tuwien.ac.at> wrote: > Most importantly: You talked about a 2x2x2 supercell ??? > > We don't know how big your original cell was, but a 16 atome cell with 1 > T is not an impurity as measured in PAC. > How many atoms are in this supercell ??? > > You must probably increase the supercell size and check convergence of > the EFG. > > On 3/18/19 1:15 PM, Stefaan Cottenier wrote: > > If the goal is to have a EFG that is a predictive as possible for > > experiment, then it is advised to take the experimental cell parameters > > (but with position optimization). > > > > If that EFG does not agree with experiment, then this is a trigger to > > search further. There can be many reasons (assuming both the experiment > > and the calculation are correctly done): > > > > * You have an unusually sensitive case, where small details that > > usually do not matter do affect the EFG > > * The effect of temperature might be unusually large (your calculation > > is at 0 K) > > * Maybe the Ta atom is associated with a defect (vacancy, oxygen,…) > > and the experiment measures that complex. > > * … > > > > Stefaan > > > > *From:*Wien <wien-boun...@zeus.theochem.tuwien.ac.at> *On Behalf Of > > *Ramsewak Kashyap > > *Sent:* Monday, March 18, 2019 12:41 PM > > *To:* A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> > > *Subject:* Re: [Wien] Large difference in calculated and experimental EFG > > > > 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 <mailto: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 > > <mailto: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 > > <mailto: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 <mailto: > 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 > > > > > > _______________________________________________ > > 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 > > > > -- > > 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 > WWW: http://www.imc.tuwien.ac.at/TC_Blaha > -------------------------------------------------------------------------- > _______________________________________________ > 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 >
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