Sorry, I didn't check the output of "parabolfit_lapw -h". After
generating "case.ene" and "case.latparam" with parabolfit_lapw, WIEN2k's
non-linear least squares fitting tool "x eosfit6" is used. I think you
are right, that gnuplot's non linear fitting tool could be used instead
of eosfit6 on the data in the files. Also, Origin's Nonlinear Curve
Fitting [ https://www.originlab.com/doc/Origin-Help/Nonlinear-Curve-Fit
], Matlab's Nonlinear Least Squares [
https://www.mathworks.com/help/optim/nonlinear-least-squares-curve-fitting.html
], or another nonlinear data fitting program would likely work too.
Though, eosfit6 should be working, while the other tools may take some
additional effort to read, format, and/or fit the data.
username@computername:~/wiendata/TiC$ parabolfit_lapw -h
parabolfit_lapw is an interface for fitting E vs. 2-4-dim lattice
parameters
by a non-linear least squares fit (eosfit6) using PORT routines.
Once you have several scf calculations at different volumes (usually
generated
with "optimize.job") it generates the required "TiC.ene" and "TiC.latparam"
parabolfit_lapw [ -t 2/3/4 ] [ -f FILEHEAD ] [ -scf '*xxx*.scf' ] [-a/b/g]
-a/b/g allows to specify alpha,beta or gamma in 4D fit.
On 5/8/2018 7:34 AM, Víctor Luaña Cabal wrote:
On Tue, May 08, 2018 at 06:22:25AM -0600, Gavin Abo wrote:
Currently, I believe parabolfit_lapw is the best way available at this
time. I'm not currently aware of any better fitting methods. If you
find a better way, feel free to share.
I don't even know parabolfit_lapw, but I ever try the simplest tool
available, and the non linear fitting tool of gnuplot works for almost
anything. You create first a data file
# comment
# data description
# var1 var2 var3 function
# a b c E
1.234 1.342 1.785 -764.456
.....
then create in gnuplot the mathematical description of the f(v1,v2,v3)
and then, ggain in gnuplot
E(V,k1,k2,k3) = ......
fit f(x,y,z) 'datafile' using ($1*$2*$3):4 via k1,k2,k3
whithin gnuplot a 'help fit' will provide you a detailed description
and examples.
It will not be the best method but an all-purpose tool.
Best regards,
Víctor Luaña
--
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