On Wed, Sep 09, 2015 at 10:49:57AM +0200, pieper wrote:
> I took the freedomn to use your data to test a little fitting procedure
> I just wrote. I tried to fit parameters a, b, c of the function
> y=a(x-b)**2+c
> to your data.
>
> The fit crashed - probably like the one you may have used - when
Hello Marzieh,
I took the freedomn to use your data to test a little fitting procedure
I just wrote. I tried to fit parameters a, b, c of the function
y=a(x-b)**2+c
to your data.
The fit crashed - probably like the one you may have used - when
presented the data and asked to fit the parabola
It looks like it is starting to curve at the volume of 10575.3364. So
you probably need calculations at smaller volumes.
On 9/8/2015 7:43 PM, Marzieh Gh wrote:
Dear Prof.Blaha & Tran
I have calculated optimization of supercell (1*1*2). But Energy vs
Volume is linear!
case.outputeos:
10
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