Bonjour.
J'ai besoin d'utiliser le code ABINIT pour effectuer les études de convergence de l'énergie de coupure (ecut), du parametre de mail (acell) et de la grille des points k ainsi que le calcul de la structure de bande des matériaux GaN et AlN en phase wurtzite.
J'arrive pas à créer des fichiers d'entrées surtout parce que la phase wurtzite n'est pas beaucoup traitée dans le code. Je vous prie vivement de me venir en aide à ce sujet.
Merci pour votre aide
construire un fichier d'entré
Moderator: bguster
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Bernard NAOUSSI
- Posts: 24
- Joined: Mon Dec 07, 2009 10:05 am
construire un fichier d'entré
Bernard NAOUSSI
PhD. Student
Laboratory of Materials Science
University of Yaounde 1 (Cameroon)
bernard_naoussi@yahoo.fr
PhD. Student
Laboratory of Materials Science
University of Yaounde 1 (Cameroon)
bernard_naoussi@yahoo.fr
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david.waroquiers
- Posts: 138
- Joined: Sat Aug 15, 2009 12:45 am
Re: construire un fichier d'entré
Hello,
This forum is supposed to be international. You should consider writing in english preferably, you will get much more answers from other people. For the time being, I would recommend you to make the tutorials of ABINIT in order to understand some part of the input files at least. I think that nobody will spend time to make the whole input file for you. First make the tutorials 1, 2, 3 and 4, and read carefully the associated input variables (basic structure variables, such as xcart, rprim, acell, gs variables such as ecut, ngkpt, ... etc) then try to make an input file for your wurtzite system. Then if you have more specific problems, you could come back to this forum.
Good luck
David
This forum is supposed to be international. You should consider writing in english preferably, you will get much more answers from other people. For the time being, I would recommend you to make the tutorials of ABINIT in order to understand some part of the input files at least. I think that nobody will spend time to make the whole input file for you. First make the tutorials 1, 2, 3 and 4, and read carefully the associated input variables (basic structure variables, such as xcart, rprim, acell, gs variables such as ecut, ngkpt, ... etc) then try to make an input file for your wurtzite system. Then if you have more specific problems, you could come back to this forum.
Good luck
David