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[abinit-forum] n band

From: <michael.kinyanjui@uni-ulm.de>
To: forum@abinit.org
Subject: [abinit-forum] n band
Date: Fri, 4 Jul 2008 17:38:04 +0200

from what I have read to get the the number of bands (nbands) we multiply the
occupancy with the total number of electrons, that is 2*total number of
electrons. I am calculating using an insulating structure with a total of 20
valence electrons, ideally then I should have 40 bands but when I input this
number of bands the code complains. Using the automatic generation of bands
occopt gives the double the number i.e 80. Why is this so?

[abinit-forum] n band, michael.kinyanjui, 07/04/2008
- Re: [abinit-forum] n band, PRASENJIT GHOSH, 07/04/2008