Did you use the option "optimize; 1) vary VOLUME..."? after the calculation you
plot E vs. volume and case.eosfit will appear ________________________________ De: Wien <[email protected]> en nombre de Nazia Erum <[email protected]> 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/[email protected]/index.html and have following problem: Messages by Thread - The Mail Archive<http://www.mail-archive.com/[email protected]/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
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