By volume on the w2web page, are you referring to the estimated actual
optimized volume (or lattice constants) given by the Equation of State
fit(s) such as by Birch-Murnaghan seen in the post at [1]? As you have
probably read in the post [2] or noticed, the case.struct files from "x
optimize" do not contain the structure parameters for the estimated
actual optimized volume. Therefore, you have to take the fitted
structure parameters and enter them in StructGen for example to create
the optimized struct file unless you specified a very dense set of
structure changes in "x optimize" around the energy minimum, usually
pinpointed from a previous "x optimize" using a course set of structure
changes, in which taking the struct file closest to the minimum
approximately gives the same parameters as that from a fit. There was a
previous example given for one of the cases [3] that might help with
other cases. If you know Fortran, I think it was
SRC_optimize/optimize.f that contained the code on how the input
structure parameters are changed by "x optimize" to become the output
struct files. It your looking for fit results outside of w2web, those
seem to be found in the case.outputeos* files [4-6]. Hopefully [1-12]
will be helpful to you on the topic of structure optimization.
[1]
https://www.mail-archive.com/[email protected]/msg16043.html
[2] http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-June/014835.html
[3]
https://www.mail-archive.com/[email protected]/msg10071.html
[4]
https://www.mail-archive.com/[email protected]/msg15957.html
[5]
https://www.mail-archive.com/[email protected]/msg08565.html
[6]
https://www.mail-archive.com/[email protected]/msg14372.html
[7]
https://www.mail-archive.com/[email protected]/msg02002.html
[8]
https://www.mail-archive.com/[email protected]/msg06932.html
[9]
https://www.mail-archive.com/[email protected]/msg02859.html
[10]
https://www.mail-archive.com/[email protected]/msg09397.html
[11]
https://www.mail-archive.com/[email protected]/msg17074.html
[12]
https://www.mail-archive.com/[email protected]/msg17347.html
On 6/12/2020 11:14 PM, shamik chakrabarti wrote:
Dear All,
I am sending the LiNiNbO4_ca_initial.struct file which
is obtained after volume optimization with a:b:c =constant. Also I am
sending LiNiNbO4_ba_initial.struct which is obtained after c/a
optimization with constant volume and b/a. Both the structures are
showing same unit cell volume as ~ 2144 bohr^3 as I have obtained in
my calculation where as the printed volume in the w2web page obtained
after c/a optimization is 2058.7690 bohr^3 which is different than
the actual optimized volume we have obtained. Please comment on this.
with regards,
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