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Re: [abinit-forum] Can phonon calculation be implemented with PAW methods in ABINIT ?
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- From: Matthieu Verstraete <mjv500@york.ac.uk>
- To: forum@abinit.org
- Subject: Re: [abinit-forum] Can phonon calculation be implemented with PAW methods in ABINIT ?
- Date: Fri, 1 Sep 2006 10:59:21 +0100 (BST)
No this is not implemented yet. The group in Paris is working on it, and it could even be in the next release - stay tuned and check Xavier's emails at release time.
The formalism is very involved because the perturbations change the position of all the PAW spheres etc... you get Pulay forces and their equivalent for higher derivatives.
Matthieu
--
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Dr. Matthieu Verstraete mailto:mjv500@york.ac.uk
Dept. of Physics, University of York, tel: +44 1904 43 22 08
Heslington, YO10 5DD York, United Kingdom fax: +44 1904 43 22 14
- Can phonon calculation be implemented with PAW methods in ABINIT ?, 张�s, 09/01/2006
- Re: [abinit-forum] Can phonon calculation be implemented with PAW methods in ABINIT ?, Matthieu Verstraete, 09/01/2006
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