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Re: [abinit-forum] Projected DOS and mkmem = 0


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  • From: verstraete@pcpm.ucl.ac.be
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] Projected DOS and mkmem = 0
  • Date: Fri, 14 May 2004 10:36:26 +0200 (CEST)


Hello

For the moment, the projection only works if all wavefunctions are in
memory. The generalization should be straightforward, recuperate the cg
kpoint by kpoint and calculate away, but isn't done yet. The result in
parallel cases is not well defined, but you usually get a zero DOS.
Sometimes it crashes.

Matthieu

PS: this has already been mentioned on the forum. Always check the
archives.

--
===================================================================
Matthieu Verstraete mailto:verstraete@pcpm.ucl.ac.be
PCPM, Boltzmann, pl. Croix du Sud, 1 tel: 010/ 47 33 59
B-1348 Louvain-la-Neuve Belgium fax: 010/ 47 34 52



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