[Wien] monoclinic optimize

[Lyudmila Dobysheva]

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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