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Re: [abinit-forum] different k points


Chronological Thread 
  • From: Emmanuel Arras <emmanuel.arras@cea.fr>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] different k points
  • Date: Wed, 18 Nov 2009 17:34:56 +0100

none.
the right one is 1 k-point, 0 0 0
The difference comes from the fact that default kptrlen is now 30 (5.8 and later) whereas it was 20 presviously (prior 5.8).
http://www.abinit.org/documentation/helpfiles/for-v5.8/input_variables/vargs.html#kptrlen

best regards.

Emmanuel ARRAS


Zhifan Chen a écrit :
Hi all:
I try to calculate GWA for C60. If I run under the version 5.3.5
(paralell)
it creates 2 k-points (0.0 0.0 0.0, 0.5 0.5 0.5). If I run code under version
5.8.3 (sequencial) it create 4 k-points by default. Which is the correct
k-point?
I used kptopt=1.

Zhifan Chen
Clark Atlanta University


--
Emmanuel ARRAS
L_Sim (Laboratoire de Simulation Atomistique)
SP2M / INAC
CEA Grenoble
tel : 00 33 (0)4 387 86862




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