gt; calculation
> > > is at 0 K)
> > > * Maybe the Ta atom is associated with a defect (vacancy,
> oxygen,…)
> > > and the experiment measures that complex.
> > > * …
> > >
> > > Stefaan
>
s
mailto: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
easures that complex.
> > * …
> >
> > Stefaan
> >
> > *From:*Wien *On Behalf Of
> > *Ramsewak Kashyap
> > *Sent:* Monday, March 18, 2019 12:41 PM
> > *To:* A Mailing list for WIEN2k users
> > *Subject:* Re: [Wien] Large difference i
ay, March 18, 2019 12:23 PM
*To:* A Mailing list for WIEN2k users
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
gettin
t;
> Stefaan
>
>
>
>
>
>
>
> *From:* Wien *On Behalf Of *Ramsewak
> Kashyap
> *Sent:* Monday, March 18, 2019 12:41 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Large difference in calculated and experimental EFG
>
>
>
> atomic
with a defect (vacancy, oxygen,…) and the
experiment measures that complex.
* …
Stefaan
From: Wien On Behalf Of Ramsewak
Kashyap
Sent: Monday, March 18, 2019 12:41 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Large difference in calculated and experimental EFG
atomic
imization 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
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
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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