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Re: [abinit-forum] cut3d and Xcrysden


Chronological Thread 
  • From: Matthieu Verstraete <mjv500@york.ac.uk>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] cut3d and Xcrysden
  • Date: Tue, 8 May 2007 10:46:14 +0100 (BST)


I haven't checked since I coded it a long time ago, but the plot was at the time of the norm squared of the periodic part of the wavefunction, mainly to look at the symmetry of the state.

Xcrysden can handle different signs fine, so one could generalize it to take the real or imaginary part of psi, and then you have to add the kpoint exponential as well (this is done in the opendx option, I think).

So: your output is normal for cut3d, but should definitely be generalized (another option or sub option).

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


  • cut3d and Xcrysden, chen . dong, 05/08/2007
    • Re: [abinit-forum] cut3d and Xcrysden, Matthieu Verstraete, 05/08/2007

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