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[abinit-forum] problem with k-points grid


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  • From: <xenophon.krokidis@scienomics.com>
  • To: forum@abinit.org
  • Subject: [abinit-forum] problem with k-points grid
  • Date: Mon, 7 Sep 2009 13:30:39 +0200 (CEST)

Dear All,
I am trying to generate a k-points grid for the AlAs system of the trf2_1.in
The input I am using is the following.

I tried both 5.6 and 5.8 version and got similar errors.

The error message is :

getkgrid : BUG or ERROR -
The argument nkpt= 6, does not match
the number of k points generated by kptopt, kptrlatt, shiftk,
and the eventual symmetries, that is, nkpt= 10.

Thank you for your help.

Xenophon

kptopt 1
nshiftk 1
shiftk 0.0 0.0 0.0
nline 1
acell 3*10.61
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
ntypat 2
znucl 13 33
natom 2
typat 1 2
xred 0.0 0.0 0.0
0.25 0.25 0.25
ecut 3.0
tolvrs 1.0d-18
nstep 1
diemac 9.0



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