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Re: [abinit-forum] abinit doesn't recognize cinnabar spacegroup!!!!!!!!!!!


Chronological Thread 
  • From: <ilukacevic@fizika.unios.hr>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] abinit doesn't recognize cinnabar spacegroup!!!!!!!!!!!
  • Date: Thu, 17 Sep 2009 08:45:53 +0200 (CEST)

Hi!

And also, you should have in mind that ZnSe is not stable at any pressure in
the cinnabar phase. Please, check the review article
Rev. Mod. Phys. 75, 863 (2003)
also (for phonon dispersions in II-VI compounds)
Phys. Rev. B 75, 172103 (2007).

Anyway, I'm sending you my cinnabar input file for CdTe, which is working
fine.
Just change the elements, nband, acell and xred. But I don't know with what
are
you going to compare your results, since there are no experimental evidences
of
ZnSe in cinnabar phase.

Cheers!

Igor Lukacevic


ndtset 10
toldfe 1.0d-6
iprcel 45

#Common data****************
ixc 1
kptopt 1
nshiftk 1
shiftk 0.0 0.0 0.5
ngkpt 3*22
ecut 44

# CdTe cinn structure (semiconducting phase)
# hexagonal (trigonal) unit cell (angdeg, xred)
# acell: Nelmes&McMahon 1993 -> 8.1107078 8.1107078 19.3413546
# xred -> u=0.622, v=0.565
acell: 8.0107078 8.0107078 19.2413546
acell+ 0.02 0.02 0.02
angdeg 90 90 120
ntime 30
nstep 40
nband 28
spgroup 152
brvltt -1
natom 6
natrd 2
ntypat 2
typat 1 2
xred 0.600971 0.000 1/3
0.557193 0.000 5/6
znucl 48 52



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