<div dir="auto">In 2x2x2 supercell, total no. of atoms was 24 and it gave EFG value 6.5 <span style="font-family:sans-serif">10**21V/m**2 with</span> eta 0.81.<div dir="auto">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</div><div dir="auto"><br></div><div dir="auto">While experimental is about EFG is 4.4 with eta 0.60..</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">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>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">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 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 parameters <br>
> (but with position optimization).<br>
> <br>
> If that EFG does not agree with experiment, then this is a trigger to <br>
> search further. There can be many reasons (assuming both the 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 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" rel="noreferrer noreferrer" target="_blank">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 <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
> *Subject:* Re: [Wien] Large difference in calculated and experimental EFG<br>
> <br>
> atomic positions optimization means force relaxation.. I have did that. <br>
> but I am asking about cell parameter optimization. Is it 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" rel="noreferrer noreferrer" target="_blank">Stefaan.Cottenier@ugent.be</a> <mailto:<a href="mailto:Stefaan.Cottenier@ugent.be" rel="noreferrer noreferrer" target="_blank">Stefaan.Cottenier@ugent.be</a>>> wrote:<br>
> <br>
> Yes, optimization of the atomic positions is absolutely 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" rel="noreferrer noreferrer" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a><br>
> <mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">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" rel="noreferrer noreferrer" target="_blank">wien@zeus.theochem.tuwien.ac.at</a><br>
> <mailto:<a href="mailto:wien@zeus.theochem.tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>>><br>
> *Subject:* [Wien] Large difference in calculated and 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 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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> <br>
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-- <br>
<br>
P.Blaha<br>
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</blockquote></div>