[Wien] optimization for 225 (cubic) space group

[Dr. K. C. Bhamu]

Hii,

I do not see file.


Please attached them.

Bhamu


> 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
>>
>>
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>>
>
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