Skip to Content.
Sympa Menu

forum - wurtzite lattice optimization

forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

wurtzite lattice optimization


Chronological Thread 
  • 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



Archive powered by MHonArc 2.6.16.

Top of Page