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- From: "Z.J." <kedypan@gmail.com>
- To: forum@abinit.org
- Subject: How to obtain the input data of distorted lattice of non-cubic crystal?
- Date: Tue, 28 Nov 2006 21:08:48 +0800
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Hi, dear all users,
I am so sorry to disturb you. I have some problems about the elastic constants calculations to turn to you for your help.My problems are as follows:
(1) Must the strain matrix be multiplied with the vector of the
primitive cell? If the strain matrix multiplies with the conventional
lattice vectors, could I obtain the right calculation results?
(2) Will both the Cartesian coordinates and the fractional (x,y,z) of
atoms in the distorted primitive cell change after distortation? If they
will change, how and what will they change?
(3) How to determine the space group of distorted primitive cell?
In all, the key point of the problem is how to obtain the input data of
distorted lattice of crystal.
Thank you for your valuable and informative advice very much.
Best regards.
Yours sincerely,
Jian Zhu
- How to obtain the input data of distorted lattice of non-cubic crystal?, Z.J., 11/28/2006
- Re: [abinit-forum] How to obtain the input data of distorted lattice of non-cubic crystal?, D. R. Hamann, 11/29/2006
- Re: [abinit-forum] How to obtain the input data of distorted lattice of non-cubic crystal?, Z.J., 11/30/2006
- Re: [abinit-forum] How to obtain the input data of distorted lattice of non-cubic crystal?, D. R. Hamann, 11/30/2006
- Re: [abinit-forum] How to obtain the input data of distorted lattice of non-cubic crystal?, Z.J., 11/30/2006
- Re: [abinit-forum] How to obtain the input data of distorted lattice of non-cubic crystal?, D. R. Hamann, 11/29/2006
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