<div dir="auto">Sorry sir,<div dir="auto"><br><div dir="auto"> 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</div><div dir="auto">Convergence criteria- ec 0.001 cc 0.001 fc 1mRy/bohr</div><div dir="auto"><br><div dir="auto">Similarly for 3x3x2 supercell 48 non equivalent site and same condition</div><div dir="auto"><br></div></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue 19 Mar, 2019, 12:02 PM Peter Blaha, <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">I guess you said it is TiNi.<br>
<br>
How can a 2x2x2 supercell have 24 atoms ? This implies it has 3 atoms in <br>
the original cell, but that cannot be TiNi.<br>
<br>
Even more puzzling: 3x3x2 times 3 is for sure not 48 atoms ????<br>
<br>
PS: I'd definitely go first to about 60 atoms cells, later on test <br>
convergence with 120 atoms cells !!!<br>
<br>
More problems: What is your RKmax ? You definitely should increase it <br>
from the default 7.0 ! What is your k-mesh ?? It is a metal !<br>
<br>
And finally: Is it know whether the Ta sits on a substitutional site ? <br>
Which one, Ti or Ni ? Or is it some interstital site ??<br>
<br>
Most likely this is not well known experimentally. So several different <br>
model calculations may be necessary and you can use E-tot (lowest) as <br>
well as the EFG/eta to decide which structural model is the correct one.<br>
<br>
Am 19.03.2019 um 05:56 schrieb Ramsewak Kashyap:<br>
> In 2x2x2 supercell, total no. of atoms was 24 and it gave EFG value 6.5 <br>
> 10**21V/m**2 with eta 0.81.<br>
> I have also calculated for 3x3x2 supercell has 48 atoms and it gave EFG <br>
> value 6.3 10**21V/m**2 with eta 0.88<br>
> <br>
> While experimental is about EFG is 4.4 with eta 0.60..<br>
> <br>
> On Mon 18 Mar, 2019, 7:39 PM Peter Blaha, <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank" rel="noreferrer">pblaha@theochem.tuwien.ac.at</a> <br>
> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank" rel="noreferrer">pblaha@theochem.tuwien.ac.at</a>>> wrote:<br>
> <br>
> Most importantly: You talked about a 2x2x2 supercell ???<br>
> <br>
> We don't know how big your original cell was, but a 16 atome cell<br>
> with 1<br>
> T is not an impurity as measured in PAC.<br>
> How many atoms are in this supercell ???<br>
> <br>
> You must probably increase the supercell size and check convergence of<br>
> the EFG.<br>
> <br>
> On 3/18/19 1:15 PM, Stefaan Cottenier wrote:<br>
> > If the goal is to have a EFG that is a predictive as possible for<br>
> > experiment, then it is advised to take the experimental cell<br>
> parameters<br>
> > (but with position optimization).<br>
> ><br>
> > If that EFG does not agree with experiment, then this is a<br>
> trigger to<br>
> > search further. There can be many reasons (assuming both the<br>
> experiment<br>
> > and the calculation are correctly done):<br>
> ><br>
> > * You have an unusually sensitive case, where small details that<br>
> > usually do not matter do affect the EFG<br>
> > * The effect of temperature might be unusually large (your<br>
> calculation<br>
> > is at 0 K)<br>
> > * Maybe the Ta atom is associated with a defect (vacancy, oxygen,…)<br>
> > and the experiment measures that complex.<br>
> > * …<br>
> ><br>
> > Stefaan<br>
> ><br>
> > *From:*Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien-bounces@zeus.theochem.tuwien.ac.at</a><br>
> <mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien-bounces@zeus.theochem.tuwien.ac.at</a>>> *On Behalf Of<br>
> > *Ramsewak Kashyap<br>
> > *Sent:* Monday, March 18, 2019 12:41 PM<br>
> > *To:* A Mailing list for WIEN2k users<br>
> <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien@zeus.theochem.tuwien.ac.at</a><br>
> <mailto:<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien@zeus.theochem.tuwien.ac.at</a>>><br>
> > *Subject:* Re: [Wien] Large difference in calculated and<br>
> experimental EFG<br>
> ><br>
> > atomic positions optimization means force relaxation.. I have<br>
> did that.<br>
> > but I am asking about cell parameter optimization. Is it<br>
> necessary for<br>
> > .cif file getting form COD??<br>
> ><br>
> > Thanks<br>
> ><br>
> > On Mon, Mar 18, 2019 at 4:55 PM Stefaan Cottenier<br>
> > <<a href="mailto:Stefaan.Cottenier@ugent.be" target="_blank" rel="noreferrer">Stefaan.Cottenier@ugent.be</a> <mailto:<a href="mailto:Stefaan.Cottenier@ugent.be" target="_blank" rel="noreferrer">Stefaan.Cottenier@ugent.be</a>><br>
> <mailto:<a href="mailto:Stefaan.Cottenier@ugent.be" target="_blank" rel="noreferrer">Stefaan.Cottenier@ugent.be</a><br>
> <mailto:<a href="mailto:Stefaan.Cottenier@ugent.be" target="_blank" rel="noreferrer">Stefaan.Cottenier@ugent.be</a>>>> wrote:<br>
> ><br>
> > Yes, optimization of the atomic positions is absolutely<br>
> necessary to<br>
> > have a meaningful value for Vzz and eta in a supercell.<br>
> ><br>
> > Stefaan<br>
> ><br>
> > *From:*Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien-bounces@zeus.theochem.tuwien.ac.at</a><br>
> <mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien-bounces@zeus.theochem.tuwien.ac.at</a>><br>
> > <mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien-bounces@zeus.theochem.tuwien.ac.at</a><br>
> <mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien-bounces@zeus.theochem.tuwien.ac.at</a>>>> *On Behalf Of<br>
> > *Ramsewak Kashyap<br>
> > *Sent:* Monday, March 18, 2019 12:23 PM<br>
> > *To:* A Mailing list for WIEN2k users<br>
> > <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien@zeus.theochem.tuwien.ac.at</a><br>
> <mailto:<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien@zeus.theochem.tuwien.ac.at</a>><br>
> > <mailto:<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien@zeus.theochem.tuwien.ac.at</a><br>
> <mailto:<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien@zeus.theochem.tuwien.ac.at</a>>>><br>
> > *Subject:* [Wien] Large difference in calculated and<br>
> experimental EFG<br>
> ><br>
> > Hi Wien2k users,<br>
> ><br>
> > I am doing EFG calculation for TiNi monoclinic phase, but I am<br>
> > getting large difference in Calculated and measured value, I have<br>
> > taken parameters from COD, then make 2x2x2 supercell and<br>
> replace one<br>
> > Ti with Ta atom... is structural optimization is necessary?? and<br>
> > eta value was also quite large as compare to measured value.<br>
> ><br>
> > --<br>
> ><br>
> > Ramsewak Kashyap<br>
> > Saha Institute of Nuclear Physics<br>
> > 9473811023<br>
> ><br>
> > _______________________________________________<br>
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> ><br>
> ><br>
> > --<br>
> ><br>
> > Ramsewak Kashyap<br>
> > Saha Institute of Nuclear Physics<br>
> > 9473811023<br>
> ><br>
> ><br>
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> P.Blaha<br>
> --------------------------------------------------------------------------<br>
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