25.06.2017 04:49, Haddou Zouaoui wrote:
I have optimized monoclinic via option 7 in wien2k , i run x optimize
and parabolfit_lapw , but where are a,b,c and gamma optimized ?
For example just now I've done parabolfit with 3 dimensions (option 6)
and in case.outputeos6 I see:
Parabolic equation of state: info 3
E = x1 + x2(a-x3)^2
+ x4(b-x5)^2 + x6(a-x3)(b-x5)
+ x7(c-x8)^2 + x9(a-x3)(c-x8) + x10(b-x5)(c-x8)
>>>> 1. this is equation that was fitted.
Fitparameter are
-118579.543312 0.814702 20.683021 0.832012
20.673482 -0.328032 0.518265 18.548521
-0.153052 -0.030452
>>>>> 2. these are parameters found (x1=-118579.543312, x2=0.814702 ...)
You can see from the equation 1 (a-x3)^2, so a=x3=20.683021 and so forth.
lattic parameters energy de(EOS)
20.752530 20.601270 18.493860 -118579.531420 0.000039
20.607270 20.746500 18.624230 -118579.528746 0.000038
20.897800 20.746500 18.624230 -118579.506164 0.000039
20.752530 20.601270 18.624230 -118579.531098 0.000039
20.752530 20.891720 18.624230 -118579.503102 0.000039
20.752530 20.746500 18.493860 -118579.534392 0.000039
20.752530 20.746500 18.754600 -118579.517284 0.000039
20.607270 20.601270 18.624230 -118579.532117 0.000038
20.607270 20.746500 18.493860 -118579.531389 0.000038
20.752530 20.746500 18.624230 -118579.534647 0.000039
>>>> 3. These are the calculated points a,b,c,ENEcalc, ENEcalc-ENEfitt
Sigma: 0.000041
As you are doing option 7, you have another equation and other set of
parameters a,b,c,angle and a lot of additional x's.
Best wishes,
Lyudmila Dobysheva
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