[Pw_forum] GGA+U

Sohail Ahmad sohailphysics at yahoo.co.in
Sat Feb 25 20:08:19 CET 2017


 Dear All QE usersI wish to study ScN using GGA+U.I am using QE-5.0.1,If I understood correctly , I need to modifyPW/set_hubbard_l.f90 and PW/tabd.f90
I found the file PW/src/tabd.f90 but don't see set_hubbard_l.f90 in PW/src 1.   Can any one explain where can I find this ?2.    What exact line/values need to be modified ?3.   exact value of U for ScN ?
Any further guideline regarding input file is appreciated
Best WishesSohail AhmadKing Khalid UniversitySaudi Arabia
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