Hello again
I have found the procedure for DFT+U and I have deduct that for onsite
hybrid as follows and I want to know if it's correct:
- *Band Structure*
1. copy case.klist (case= hcp,fcc,bcc,sc)
2. copy case.insp and enter the value of Efermi in case.scf2
3. verify Emin Emax
Dear wien2k users.
Please help me to get an answer to my query about optical properties with and
without SOC effect for no-magnetic compound? I tried calculations (wien2k) with
these steps (shown bellow) but epsillon2 has values larger by a factor of 2,
compared with those obtained without soc
Dear wien users
What's the procedure used to calculate the band structure and DOS using the
onsite hybrid method.
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
Thank you Mr Boulet for you reply.
I have already done this search and I couldn't find the formulas
implemented in the wien2k code for the functional PBE.
Pc(pbe),Px(pbe),Ec(pbe) and Ec(pbe)?
Best regards
--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse:
Hi.how to do optic with soc for no-magnetic compound?i tried with these steps
(shown bellow) but epsillon2 has values larger by a factor of 2, compared with
those obtained without soc effect. the steps are:* run_lapw + save_lapw
*initso_lapw + run_lapw -so* x kgen, x lapw1, x lapwso* x lapw2
Hello,
just google « pbe density functional » and you will get the reference to the
relevant paper.
Best regards,
Pascal
Le 13 janv. 2017 à 19:46, Abderrahmane Reggad a écrit :
> Dear wien developpers
>
> I need the formulas of the correlation and exchange potentials
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