As far as I recall, "x optimize" creates a range of struct files that
you specify when running that program for searching for the optimized
structure parameters. The scf calculations are completed on each one.
The energy and lattice parameter results generated from that are then
fitted using WIEN2k's parabolfit_lapw (or by using another fitting
program such as Origin) to interpolate/extrapolate values for the
optimized parameters. The program usually does not create a struct file
with the optimized parameters. Though, depending on how dense you make
the optimization calculations, say a course set of 10 struct files or a
fine set of say 100,000 struct files, a struct file close or identical
to the optimization parameter may or may not be among them that the user
could chose to use. Although, it should be graphically checked if the
data is fit well or not. If the fit is well, then the fitted structure
parameters could be manually taken to create a new struct file so that a
calculation can be ran to get the electronic structure output with the
optimized parameters.
I haven't tried WIEN2k 21.1's new optimize_abc_lapw that can be used for
orthorhombic (3D) cases that is mentioned on the updates page [1] that
the userguide mentions creates a optimize_abc_summary.out file (which
should be possible to take the data from to a create optimized struct
file using makestruct_lapw for example).
[1] http://susi.theochem.tuwien.ac.at/reg_user/updates/
[2] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
On 6/28/2021 12:36 PM, Anupriya Nyayban wrote:
Dear experts and users,
I have run the the volume optimization for the orthorhombic structure
with the option '1) vary volume with constant a:b:c ratio', also
edited the optimize.job by using 'dstart -p' and 'min -I -j "run_lapw
-I -fc 1.0 -i 40 -p"'. I have observed that the lattice parameters
(from the struct file) after the volume optimization do not match with
the lattice parameters corresponding to any of the optimized volumes
obtained from the equation of states. If the struct files are the
updated one after the volume optimization, why are the values different?
Thank you!!
--
With regards
Anupriya Nyayban
Ph.D. Scholar
Department of Physics
NIT Silchar
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