[Wien] How to calculate Band structure and DOS by the onsite hybrid method

[Abderrahmane Reggad]

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 (-3.5 3.5)in the files  case.in1(c), case.klist
   4. x lapw1(c) -band -up -eece
   5. x lapw1(c) -band -dn -eece
   6. x spaghetti (-c) -up -eece
   7. x spaghetti (-c) -dn -eece



   - *DOS*


   1. x kgen : triple the k-pointd number
   2. verify Emin Emax (-3.5 3.5) dans case.in1(c), case.klist
   3. copy case.int
   4. x lapw1(c) -up -eece
   5. x lapw1(c) -dn -eece
   6. x lapw2(c) -up -qtl
   7. x lapw2(c) -dn -qtl
   8. x lapwdm(c) -up
   9. x lapwdm(c) -dn
   10. x orb -up
   11. x orb -dn
   12. enter the value of Efermi (grep :FER *scf -last value) in the
   case.qtl(up/dn)
   13. edit the file case.int by respecting the files case.struct and
   case.qtl
   14. x tetra (-c) -up -eece
   15. x tetra (-c) -dn -eece


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
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