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Re: [abinit-forum] local density of state


Chronological Thread 
  • From: Matthieu Verstraete <mjv500@york.ac.uk>
  • To: mailing list for abinit <forum@abinit.org>
  • Subject: Re: [abinit-forum] local density of state
  • Date: Mon, 4 Sep 2006 13:32:12 +0100 (BST)


The ldos part is quite memory hungry. It should be possible to reduce/improve this, but no one is on the project for the moment. Given your pseudopotential, I presume you have a high cutoff, lots of plane waves, and therefore the partial dos calculation needs more memory than you have... Upgrade the computer, lower ecut, or hack the partial dos routines. Normally you can also choose the atoms to be analysed. Doing one at a time should reduce the memory footprint as well.

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



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