[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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