[Wien] How to get lattice parameter as a function of pressure?
Wangwei Lan
wl13c at my.fsu.edu
Fri May 27 17:12:30 CEST 2016
Dear WIEN2K user,
Can you tell me how to extract lattice parameter as a function of pressure?
I didn't find it in case.eosfit as mentioned here
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg04276.html
After x eosfit, in the case.eosfit, I can only find three colums, which I
think corresponding to volum, energy and pressure. But no lattice constant
information. I can't find any lattice constant information in
case.outputeos either.
I guess eosfit6 probably can do this job, however, I don't know how to use
it. Before doing x eosfit, I did, parabolfit_lapw, but it always gives me
errors. (see blow)
I hope you can give me some idea. Thanks in advance.
What I have already done,
1) do x optimize and create 36 cases.
2) run optimize.job with "save_lapw -d optimize ${i}" which saves all my
data into directory optimize.
3) grepline :ENE "optimize/*scf" 1 >> case.analysis
grepline :VOL "optimize/*scf" 1 >> case.analysis
4) eplot_lapw -t vol This step gives me the plot Energy vs Vol.
5) x eosfit
6) parabolfit_lapw -t 2 -f optimize -scf 'optimize/*.scf' : This step
gives error like this
ls: No match.
ls: No match.
optimize.ene and optimize.latparam generated
ERROR IN OPENING UNIT: 10
FILENAME:
ZrPSe.ene
STATUS: old FORM:formatted
OPEN FAILED
0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
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