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- From: tyoung@ippt.gov.pl
- To: forum@abinit.org
- Subject: wurtzite lattice optimization
- Date: Sat, 17 Nov 2007 19:11:23 +0100
Hello abinit users,
I am trying to optimise the electronic structure of wurtzite ZnO. As I
understand it I need to
optimise the volume and the lattice parameter "u". Is it sufficient to do
something like this:
optcell 2 # optimise geometry and nuclear positions
ionmov 3
ntime 25 # number of steps
dilatmx 1.05 # ratio change in volume
ecutsm 0.5
(wurtzite structure definition follows...)
Can someone help me with the correct procedure for optimising the lattice
parameters for a
wurtzite material? Any suggestions/hints are appreciated.
Thank you.
Best,
Toby
- wurtzite lattice optimization, tyoung, 11/17/2007
- Re: [abinit-forum] wurtzite lattice optimization, Anglade Pierre-Matthieu, 11/17/2007
- Re: [abinit-forum] wurtzite lattice optimization, Toby D. Young, 11/17/2007
- Re: [abinit-forum] wurtzite lattice optimization, Anglade Pierre-Matthieu, 11/17/2007
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