Skip to Content.
Sympa Menu

forum - Vacancies implementation in Al2O3

forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

Vacancies implementation in Al2O3


Chronological Thread 
  • From: Stephane BECU <stephane.becu@st.com>
  • To: <forum@abinit.org>
  • Subject: Vacancies implementation in Al2O3
  • Date: Thu, 16 Mar 2006 10:49:04 +0100
  • Importance: Normal

Dear abinit users,

I try to build a supercell for calculating dielectric properties of
gamma-Al2O3. I begin with an ideal spinel unit, typified by MgAl2O4. Then I
do some modification of this ideal unit, one of it is to remove two Al atoms
to create two vacancies. The thing is I do not know how to declare the
vacancies:
--> do I have to count them like the other atoms in natom?
--> what type (typat) of atoms do I have to define?
--> how define their positions?

Thanks for your help,

Stéphane Bécu





Archive powered by MHonArc 2.6.16.

Top of Page