Thanks Layla.
So, I should set input_dft with 'dft_shortname' kind, if I understand
correctly.
ex: input_dft='pw91' or 'pbesol'
and the only cases are the ones in this list 'dft_shortname'
Is it correct ?
Thanks a lot,
ff.
> Dear Fefe, you can look at dft_shortname in file Modules/funct.f90.
Hi all.
Maybe my question have already found an answer here ( that unfortuntely I
can't find at the moment), so:
I know I can force pw to use some xc functional, with
input_dft="somefunctional".
In the Modules/functionals.f90 source files I have the list.
But, which is exactly the set of flag I
at a first immediate look:
--with-netdf=/home/dev/netcdf-4.0.1/ WRONG!
--with-netcdf=/home/dev/netcdf-4.0.1/ RIGHT
netdf is not netcdf !!
please look at the compiling option of the confugure tool
by ./configure -h
to see how are the correct flags.
and if you still find some problem, i
Hi.
I think you should specify indeed:
--with-p2y=4.0
but have a look also to the yambo website (documentation)
http://www.yambo-code.org/forum/viewforum.php?f=1=f6a47f967aced5269868973dd1c8b23d
and to the foruminparticular where you can find whatever you need:
hi.
a very small comment:
1) keep in mind that for this kind of materials if you want to perform a
nice GW calculation is bettter to use pseudopotential with semicore states
inside.
2) are yiou sure to be converged with the kpoint ?
3) and in particular with the nunmber of G vectors?
i think
