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Re : [abinit-forum] nband value and occopt


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  • From: lagoun brahim <lag17_brahim@yahoo.fr>
  • To: forum@abinit.org
  • Subject: Re : [abinit-forum] nband value and occopt
  • Date: Thu, 5 Mar 2009 18:42:07 +0000 (GMT)
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HI
i am not a devloper then if i am wrong someone  should correct me
we need a convergence study for ecution in the case of metals, but for insulator was not  need that,
OCCUP x 2 =the number of valence electrons in your pseudopotentiel (in the cell)
 

--- En date de : Jeu 5.3.09, Souraya Goumri-Said <Souraya.Goumri-Said@fundp.ac.be> a écrit :

De: Souraya Goumri-Said <Souraya.Goumri-Said@fundp.ac.be>
Objet: [abinit-forum] nband value and occopt
À: forum@abinit.org
Date: Jeudi 5 Mars 2009, 17h56

Dear Abinitors,


I have some problem to understand the "choice" of the nband and occopt value ? By reading the input variables for nband and occopt, I don't know how can I attribute the values of these input essentially for an insulator  ( semiconductors) ?

Can someone explain to me how to know in adavance  these values ?

Regards,



Cordialement,
Sincerely yours,

====================================
Dr. Souraya Goumri-Said
Centre de recherche en Physique de la Matière et du Rayonnement (PMR)
Laboratoire de Physique du Solide
Facultés Universitaires Notre-Dame de la Paix
Rue de Bruxelles 61 - B - 5000 Namur
Tel : +32(0)81 72 47 01
Fax : +32(0)81 72 47 10
http://sourayagoumri-said.weebly.com/
email : Souraya.Goumri-Said@fundp.ac.be



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