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
Dear Gavin Sir,
I got the point.
Thank you very much.
Thanking you.
On Tue, Mar 19, 2019 at 9:55 AM Gavin Abo wrote:
> I suggest the readings:
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17735.html
>
I suggest the readings:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17735.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18243.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16889.html
On 3/18/2019 9:32 PM, Peram sreenivasa reddy
Dear Wien2k,
I am trying to get the DOS for a system which i included -so and -orb.
My scf calculation successfully completed with "runsp_lapw -so -orb -ec
0.01 -p".
I tried "x lapw2 -qtl -so -orb -up -p". It is ended with an error
"ERROR: -qtl and -orb switches are not compatible
Unmatched
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.
Thanks for your valuable suggestion, Stefaan sir.
On Mon 18 Mar, 2019, 5:45 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
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
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> wrote:
> Yes, optimization of the
Yes, optimization of the atomic positions is absolutely necessary to have a
meaningful value for Vzz and eta in a supercell.
Stefaan
From: Wien On Behalf Of Ramsewak
Kashyap
Sent: Monday, March 18, 2019 12:23 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] Large difference in
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
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