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[abinit-forum] shiftk

From: Bahareh Malvandi <bahareh_malvandi@yahoo.com>
To: forum@abinit.org
Subject: [abinit-forum] shiftk
Date: Mon, 28 Dec 2009 22:31:25 -0800 (PST)
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Hi
I want to know for rhombohedral structure with nshift=4 what is my shiftk?
my inputs are below for LaCoO3

acell    3*10.163
ntypat   3
znucl    57 27 8
natom    5
typat    1 1 2 2 3 3 3 3 3 3
xred    0.2500 0.2500 0.2500
           0.7500 0.7500 0.7500
   0.0000 0.0000 0.0000
   0.5000 0.5000 0.5000
           0.1982 0.3018 0.7500
   0.8018 0.6982 0.2500
   0.3018 0.7500 0.1982
   0.6982 0.2500 0.8018
   0.7500 0.1982 0.3018
           0.2500 0.8018 0.6982
angdeg   3*60.798
ecut     45.0
kptopt   1
ngkpt    2 2 2
nshiftk 4
??shiftk   0.5 0.5 0.5
          0.5 0.0 0.0
        0.0 0.5 0.0
        0.0 0.0 0.5
nstep    20
toldfe   1.0d-6
diemac   12

[abinit-forum] shiftk, Bahareh Malvandi, 12/29/2009