[Wien] [SPAM?] elastic properties of orthorhombic structure

[Nazma Ikram]

Look at the original paper given in the Wien2k user's guide. It lists the matrices & directions of strain of a few structures. Read the portion where it takes the 2nd derivative of energy & tells the importance of the step size.
 


Date: Sat, 30 May 2009 13:21:32 +0000
From: physolde at yahoo.fr
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] [SPAM?] elastic properties of orthorhombic structure







dear users

last times when i ask about calculation of elastic properties of orthorhombic structure
you answer me that we can do it by hand .
I want to known how?
for example :
I have a monoclinic strain to apply to my structure and calculate total energy
the question is 
which space group and atomic position i can use in file input

thank you all


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