[Pw_forum] calculating equilibrium lattice constant

mohnish pandey mohnish.iitk at gmail.com
Mon Oct 26 14:53:36 CET 2009


I am beginner of quantum espresso. I am trying to calculate the lattice
constant for zinc oxide graphitic and wurtzitic structure . I am using a
script for that. But I have to see each and every file to check the energy
and to decide which one is minimum. Can you guys please help me to get a
shortcut for this I mean after running a loop I get a minimum energy file
instead of doing it manually and then deciding which lattice parammeters
fits to minimum energy..

Thanks in advance.
Mohnish Pandey

-- 
Mohnish Pandey
Y6262,4th Year Undergraduate,
Department of Chemical Engineering,
IIT KANPUR
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