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[abinit-forum] KNbO3


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  • From: <khaled_bouamama@univ-setif.dz>
  • To: forum@abinit.org
  • Subject: [abinit-forum] KNbO3
  • Date: Sat, 12 Jul 2008 19:43:52 +0200

Dear Abinit users,
I am doing calculation on KNbO3, I cann't find the orthorhombic structure Amm2
(38).
In the input file, I have used the primitive cell from Kumada et al. materials
research Bulletin 42, (2007) 1856.
Thank you for your help in advance
Khaled

inptu file:
--------------------
acell 7.5079 10.762 10.811

rprim 1.0 0.0 0.0
0.0 0.5 -0.5
0.0 0.5 0.5

ntypat 4
znucl 19 41 8 8
natom 5
typat 1 2 3 4
xred
0.0 0.0 0.015
0.5 0.0 0.5
0.0 0.0 0.534
0.5 0.258 0.293

ecut 20
kptopt 1
ngkpt 4 8 8
nshiftk 1
nstep 100
shiftk 0.5 0.5 0.5
toldfe 1.0d-8
diemac 12.0


  • [abinit-forum] KNbO3, khaled_bouamama, 07/12/2008

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