Re: [Wien] Energy vs Volume is linear!

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

Re: [Wien] Energy vs Volume is linear!

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

Re: [Wien] Energy vs Volume is linear!

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:

[Wien] Energy vs Volume is linear!

Dear Prof.Blaha & Tran I have calculated optimization of supercell (1*1*2). But Energy vs Volume is linear! case.outputeos: 10575.3364 -88567.151612 11162.8553 -88566.366642 12925.4112 -88561.471064 11750.3745 -88565.095045 12337.8929 -88563.437182 Is this normal? If