[Wien] issue in getting parameters from tetragonal optimization

[Lyudmila Dobysheva]

Wen 20 Dec 2017, 11:51 +04:00 "Dr. K. C. Bhamu" < kcbhamu85 at gmail.com >:
>I did renaming from v+c to a+c and below is the output now. But still I do not see whether it is helpful or Where are the optimised data? 
> Parabolic equation of state:         info           3
> E = x1 + x2(a-x3)^2
>        + x4(b-x5)^2 + x6(a-x3)(b-x5)
this is the fitting equation.
>Fitparameter are
>    -263105.007322          0.017876         10.796524         -0.021286      
>         21.903355          0.174322 
these are x1,x2, ...  x6.
x3=a, x5=c

| How to plot data?
I do not know if we have an automatic 3dim plotting in WIEN2k If you want to see the energy surface you need a 3-dimensional package. Sometimes I use gnuplot. But, here, I think, some slicing is better (by hands).
x optimize makes for you two sets of struct parameters. Look at them and chose a better presentation.

Best wishes
Lyudmila Dobysheva

Wed, Dec 20, 2017 at 11:59 AM, Lyudmila  < lyuka17 at mail.ru > wrote:
>19.12.2017 13:08, Dr. K. C. Bhamu wrote:
>>1.
>>>I have optimized a doped  AFM structure with option 8 [VARY C/A RATIO and VOLUME (2D-case) (tetr and hex lattices)]. > *bhamu at bhamu-pmc:~/wien_work/case$*e plot -a " "
>>>getting the below error:
>>>type   "boa"  for b/a or
>>>        "coa"  for c/a or
>>>        "vol"  for volume curve
>>>coa
>>>ls: No match.
>>>ls: No match.
>>I do not know this, but see below.
>>2.
>>>bhamu at bhamu-pmc:~/wien_work/case$*parabolfit_lapw *
>>>enter dimensionality (2-4) of fit:
>>>2
>>the parabolfit takes data for fitting from scf files, and the option dim=2 searches for *a+c*scf files, but 'x optimize' 8 makes files with mask *v+c*, so it tells you
>>ls: No match
>>ls: No match
>>The files *ene and *latparam are zero, and you can see  in the output that there are no points inside.
>>Try and rename the files from *v+c*scf to *a+c*scf
>>I think this should help.
>>and the first point is surely also connected with the name of scf's files.
Best regards,
Lyudmila
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