[Pw_forum] xc functional

[Andrea Ferretti]

Hi Y Fang,

you have to add
input_dft = "PBEsol"
to the SYSTEM namelist.

the source code controlling this part is in
Modules/functionals.f90
Modules/input_parameters.f90

hope it helps
andrea

> Hey;
>    Anyone know how to control the xc functional used in the
>    scf calculation?I cant find the variable in the input to adjust
>    this. And where are the file  in the source code that describe
>    different functionals,we want to change pbe to pbesol if possible.
>           Thank you!
>                             Y Fang
>

-- 
Andrea Ferretti
Oxford University, Department of Materials
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