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How to deal with the other types of crystal lattice using the murn program?

From: "Xiao Deng" <hydeng2007@gmail.com>
To: "forum@abinit.org" <forum@abinit.org>
Subject: How to deal with the other types of crystal lattice using the murn program?
Date: Thu, 9 Nov 2006 10:17:42 +0800
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Dear Yu Chol Jun,

Thanks for your murn program!

Using the program, I can easily obtain equilibrium lattice constant and bulk modules of the cubic crystal lattice. After carefully reading the source code (murn.f), However, I found the unit cell volume was calculated by A^3*constant, (where A is the lattice constant), which is correct only for the cubic lattice. Therefore, if I would calculate the Hexagonal lattice, I must fix the c/a ratio and the unit cell was a^3*sqrt(3)*(c/a). Although it was not wrong, but it was not enough and the c/a ratio could also be changed.

I think, in the input file, the a, b and c, instead of only a ,were supplied! Am I right? Do you have this version? I can modify the source code, but now I'm busy! Can you help me ?

Best Wishes!

Xiao Deng

How to deal with the other types of crystal lattice using the murn program?, Xiao Deng, 11/09/2006
- Re: [abinit-forum] How to deal with the other types of crystal lattice using the murn program?, Chol-Jun Yu, 11/09/2006