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
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--
Ramsewak Kashyap
Saha Institute of Nuclear Physics
9473811023
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--
P.Blaha
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