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- 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
- Vacancies implementation in Al2O3, Stephane BECU, 03/16/2006
- Re: [abinit-forum] Vacancies implementation in Al2O3, Anglade Pierre-Matthieu, 03/16/2006
- Re: [abinit-forum] Vacancies implementation in Al2O3, Pierre Boulenc, 03/16/2006
- RE: [abinit-forum] Vacancies implementation in Al2O3, Stephane BECU, 03/16/2006
- Re: [abinit-forum] Vacancies implementation in Al2O3, Pierre Boulenc, 03/16/2006
- Re: [abinit-forum] Vacancies implementation in Al2O3, Vincenzo Fiorentini, 03/16/2006
- [abinit-forum] Vacancies implementation in Al2O3, Stephane BECU, 03/16/2006
- Re: [abinit-forum] Vacancies implementation in Al2O3, Pierre Boulenc, 03/16/2006
- Re: [abinit-forum] Vacancies implementation in Al2O3, José C. Conesa, 03/16/2006
- Re: [abinit-forum] Vacancies implementation in Al2O3, Vincenzo Fiorentini, 03/16/2006
- Re: [abinit-forum] Vacancies implementation in Al2O3, José C. Conesa, 03/16/2006
- Re: [abinit-forum] Vacancies implementation in Al2O3, Pierre Boulenc, 03/16/2006
- [abinit-forum] Vacancies implementation in Al2O3, Stephane BECU, 03/16/2006
- RE: [abinit-forum] Vacancies implementation in Al2O3, Stephane BECU, 03/16/2006
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