Re: [Wien] Which formalism is adopted in the DFT+U method

2016-12-14 Thread Abderrahmane Reggad
Thank you Fecher for your answer I think the both formalisms are not implemented in the wien2k package Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie _

Re: [Wien] Which formalism is adopted in the DFT+U method

2016-12-12 Thread Fecher, Gerhard
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Abderrahmane Reggad [jazai...@gmail.com] Gesendet: Montag, 12. Dezember 2016 12:30 An: wien@zeus.theochem.tuwien.ac.at Betreff: [Wien] Which formalism is adopted in the DFT+U method Dear wien users We know all that there are two formalism for the DFT+U me

[Wien] Which formalism is adopted in the DFT+U method

2016-12-12 Thread Abderrahmane Reggad
Dear wien users We know all that there are two formalism for the DFT+U method : the Dudarev and the Liechtenstein formalisms. I want to know is adopted in the wien2k code for the DFT+U method. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: