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Re: [abinit-forum] How to show the pressure change in Abinit


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  • From: Matthieu Verstraete <mjv500@york.ac.uk>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] How to show the pressure change in Abinit
  • Date: Thu, 9 Nov 2006 17:44:57 +0000 (GMT)


Or more simply you can read off the pressure from the output file (diagonal of the stress tensor). Vary the volume and you will get a pressure P-V curve.

If your structure is not cubic, though, you will have to resort to PM's reccommendation, as the different lattice parameters will have to be varied independently to get isostatic pressure (or any other stress you'd like, for that matter). Or do a full P(a_latt, c_latt) plot (for a hexagonal system), and get the pressure iso-lines.

Matthieu

--
================================================================
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



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