[Wien] optimization for 225 (cubic) space group

[Dr. K. C. Bhamu]

------------------------------------------------
Dr. K. C. Bhamu
(UGC-Dr. D. S. Kothari Postdoc Fellow)
Department of Physics
Goa University, Goa-403 206
India
Mob. No.  +91-9975238952

On Fri, May 5, 2017 at 12:04 AM, fatima DFT <fatimadft5 at gmail.com> wrote:

> Dear All,
> I finished an optimisation for 225 space group with -15% to 25% volume
> change.
>
> If I plot the optimization cure for different vol parameters, I see the
> shape of ENE vs. Vol curve changes and the optimised lattice parametes also
> changes (at third digit).
>
> If I plot the curve for -15 to 25% then I get the below curve
> *https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/
> <https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/>*
> 1.ps
>
> <https://sites.google.com/site/dftfatima5/letter/mailing-list-queries?pli=1/1.ps>
>


>
> <https://sites.google.com/site/dftfatima5/letter/mailing-list-queries?pli=1/1.ps>
>
>
> <https://sites.google.com/site/dftfatima5/letter/mailing-list-queries?pli=1/1.ps>
>
> and the optimised lattice parameters are
>
> 21.1924 bohr =    11.2145 Ang
>
> For -10 to 25%,
>
> <https://sites.google.com/site/dftfatima5/letter/mailing-list-queries?pli=1/2.ps>
> https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/2.ps
> <https://sites.google.com/site/dftfatima5/letter/mailing-list-queries?pli=1/1.ps>
>
> 21.1984 bohr =    11.2177 Ang
>
> For -5 to 25%
>
> <https://sites.google.com/site/dftfatima5/letter/mailing-list-queries?pli=1/3.ps>
> https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/3.ps
> <https://sites.google.com/site/dftfatima5/letter/mailing-list-queries?pli=1/1.ps>
>
> 21.1915 bohr =    11.2140 Ang
>
> 0.0 to 25 %
>
> <https://sites.google.com/site/dftfatima5/letter/mailing-list-queries?pli=1/4.ps>
> https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/4.ps
> <https://sites.google.com/site/dftfatima5/letter/mailing-list-queries?pli=1/1.ps>
>
> 21.1917 bohr =    11.2141 Ang
>  for 5.0  to 25 %
> https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/5.ps
> <https://sites.google.com/site/dftfatima5/letter/mailing-list-queries?pli=1/1.ps>
> 21.2026 bohr =    11.2199 Ang
>
>
> My query is:
>
> 1. Why the optimised lattice parameters are changing if we select
> different set of data points? The ground state should be same in all cases.
> Is it?
> 2.  We see from the lattice parameter the change is at third order, can we
> take any lattice parameters (a0)? How much the third digit changes the
> electronic properties?
>
>
> Warm regards
> Fatima
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
> wien at zeus.theochem.tuwien.ac.at/index.html
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20170505/bd5c0a5b/attachment.html>