[Wien] How to extract lattice parameter as a function of pressure?

[delamora]

Did you use the option "optimize; 1) vary VOLUME..."?

after the calculation you

plot E vs. volume

and case.eosfit will appear


________________________________
De: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Nazia Erum <erum.n at hotmail.com>
Enviado: sábado, 24 de junio de 2017 08:28 a. m.
Para: wien 2k
Asunto: [Wien] How to extract lattice parameter as a function of pressure?


Dear Prof. Blaha and wien2k users,


I am  working on pressure variation study of cubic perovskite SrHfO3.

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 volume, energy and pressure. But no lattice constant information. I can't find any lattice constant information in

case.outputeos either.

I also adopt method already mention by Sir Peter Blaha and Sir Stefen http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html  and have following problem:

Messages by Thread - The Mail Archive<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
www.mail-archive.com
Messages by Thread [Wien] case.energy issue fatima DFT [Wien] optimisation of a alloyed structure fatima DFT. Re: [Wien] optimisation of a alloyed structure fatima DFT





I optimize volume using graphical user interface and save calculations in a directory specified. Then

Use command eplot –h and read the info on the screen

Then  eplot -a  gives this



####################################

#                                  #

#            E - PLOT              #

#    Extension by Morteza Jamal    #

#             (2014)               #

####################################





shift: No more words.

breaksw: endsw not found.

Then on the command line give this command:



x eosfit

which give



 Enter V0-exp. for an estimate of B and BP using EOS2 and the experimental

 equillibrium volume. Make sure there is a `.` in the number. (Fill out `0` if

 you are interested the (Birch-)Murnaghan equation of state only.) :

forrtl: severe (24): end-of-file during read, unit -4, file /proc/28524/fd/0

Image              PC                Routine            Line        Source

eosfit             000000000041ACC5  Unknown               Unknown  Unknown

eosfit             000000000040514F  MAIN__                    249  eosfit.f

eosfit             0000000000402786  Unknown               Unknown  Unknown

libc.so.6          00002B30B63BDB15  Unknown               Unknown  Unknown

eosfit             0000000000402679  Unknown               Unknown  Unknown

0.000u 0.001s 0:00.00 0.0%      0+0k 0+88io 0pf+0w

error: command   /home/guest/softwares/WIEN2k_14/eosfit eosfit.def   failed

While my eos.fit.def file have:



20,'SrHfO3.struct',     'old',    'formatted',0

55,'SrHfO3.vol',        'old',    'formatted',0

66,'SrHfO3.outputeos',     'unknown','formatted',0

9,'SrHfO3.eosfit',     'unknown','formatted',0

11,'SrHfO3.eosfitb',     'unknown','formatted',0



OR THERE IS ANY ALTERNATE WAY TO PERFORM THIS IN CONVENIENT WAY. Please Guide me thank you in advance.


Best regrads

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20170624/9535fb34/attachment.html>