The ABINIT Users Mailing List ( CLOSED )

["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Hello,

As long as you just want to optimize lattice constant (and you are starting within 5% of the optimum) your addition to a standard input file is enough.  Yet beware that ionmov 3 will also optimize atom positions (keeping symetries); and optcell 2 will also optimize cell shape. 
Also you must make sure that the default value for variables like tolmxf and strfact meets your requirement.

regards

PMA

On Nov 17, 2007 7:11 PM, < tyoung@ippt.gov.pl> wrote:

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

-- 
Pierre-Matthieu Anglade