Sorry sir, It has 24 non equivalent site with 32 atoms in 2x2x2 cell and RKmax is 7.5 and 100 k-points and Ti replaced by Ta Convergence criteria- ec 0.001 cc 0.001 fc 1mRy/bohr
Similarly for 3x3x2 supercell 48 non equivalent site and same condition On Tue 19 Mar, 2019, 12:02 PM Peter Blaha, <[email protected]> wrote: > I guess you said it is TiNi. > > How can a 2x2x2 supercell have 24 atoms ? This implies it has 3 atoms in > the original cell, but that cannot be TiNi. > > Even more puzzling: 3x3x2 times 3 is for sure not 48 atoms ???? > > PS: I'd definitely go first to about 60 atoms cells, later on test > convergence with 120 atoms cells !!! > > More problems: What is your RKmax ? You definitely should increase it > from the default 7.0 ! What is your k-mesh ?? It is a metal ! > > And finally: Is it know whether the Ta sits on a substitutional site ? > Which one, Ti or Ni ? Or is it some interstital site ?? > > Most likely this is not well known experimentally. So several different > model calculations may be necessary and you can use E-tot (lowest) as > well as the EFG/eta to decide which structural model is the correct one. > > Am 19.03.2019 um 05:56 schrieb Ramsewak Kashyap: > > 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, <[email protected] > > <mailto:[email protected]>> 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 <[email protected] > > <mailto:[email protected]>> *On Behalf Of > > > *Ramsewak Kashyap > > > *Sent:* Monday, March 18, 2019 12:41 PM > > > *To:* A Mailing list for WIEN2k users > > <[email protected] > > <mailto:[email protected]>> > > > *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 > > > <[email protected] <mailto:[email protected]> > > <mailto:[email protected] > > <mailto:[email protected]>>> 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 <[email protected] > > <mailto:[email protected]> > > > <mailto:[email protected] > > <mailto:[email protected]>>> *On Behalf Of > > > *Ramsewak Kashyap > > > *Sent:* Monday, March 18, 2019 12:23 PM > > > *To:* A Mailing list for WIEN2k users > > > <[email protected] > > <mailto:[email protected]> > > > <mailto:[email protected] > > <mailto:[email protected]>>> > > > *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 > > > [email protected] > > <mailto:[email protected]> > > <mailto:[email protected] > > <mailto:[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 > > > > > > > > > -- > > > > > > Ramsewak Kashyap > > > Saha Institute of Nuclear Physics > > > 9473811023 > > > > > > > > > _______________________________________________ > > > Wien mailing list > > > [email protected] > > <mailto:[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] > > <mailto:[email protected]> WIEN2k: http://www.wien2k.at > > WWW: http://www.imc.tuwien.ac.at/TC_Blaha > > > -------------------------------------------------------------------------- > > _______________________________________________ > > Wien mailing list > > [email protected] <mailto: > [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 > > > > > > _______________________________________________ > > 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 > > > > -- > -------------------------------------------------------------------------- > 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/tc_blaha------------------------------------------------------------------------- > > _______________________________________________ > 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 >
_______________________________________________ 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
