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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