[Wien] how to extact lattice parameters from optimised lattice parameters

[Lyudmila]

17.11.2017 10:29, chin Sabsu wrote:

> Fitparameter are
>      -29999.688055          0.058053 *10.219548* 0.060908
> *9.775200*          0.096818 0.077741 *9.925333*
>           0.067440          0.111824 0.097182          1.569009
> a, b and c should be 10.219548,  9.775200,  9.925333 which is not in 
> according to original cell parameters.
Why do you think that it "is not in according to original cell parameters"?
> 10.239440       9.791260       9.856390       1.571000 
> -29999.687838      -0.000000
>       10.137040       9.890160       9.955950 1.571000  
> -29999.687719       0.000259
>       10.239440       9.890160       9.955950 1.571000  
> -29999.685846      -0.000615 ...
Here a,b, and c change, but angle is always one and the same 1.57
Most likely program parabolfit not correctly took the changing angle 
from scf files (there is 3 angles, and it takes one of them). Find the 
place in parabolfit and adjust it to your case in such a way that the 
generated ZrO2.latparam contain the correct a, b, c, and angle.
> Maybe I need to do more processing after parabolicfit_lapw "x 
> eosfit6". Is it?. if I execute this command it asks various scales 
> that I do not understand how to feed.
Better try and find the place in parabolfit that determines which part 
of the output should be rewritten in the ZrO2.ene and ZrO2.latparam. I 
think that this line should be changed somehow:
   grepline :lat '*mon*.scf' 1 -s| cut -c27->$file.latparam
> Where is optimised gamma angle?
>  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)
>         + x11(d-x12)^2 + x13(a-x3)(d-x12) + x14(b-x5)(d-x12) + 
> x15(c-x8)(d-x12)
d is angle, x12 is gamma. As you had only 1.57 for it, the output is 1.569:
> Fitparameter are
>      -29999.688055          0.058053 10.219548          0.060908
>           9.775200          0.096818 0.077741          9.925333
>           0.067440          0.111824 0.097182     -->1.569009 <-- gamma
>           0.098754          0.116837 0.096268
Best wishes,
Lyudmila Dobysheva
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