Yambo Community Forum

Posted: **Mon Jan 30, 2023 2:26 pm**

Dear all,

I'm carrying out GW and BSE calculations in a 2D semiconductor and I have performed some convergence tests of the k-grid using the newly implemented w-av method. How can I include the w-av method flags (RIM_W and RandGVecW) in the yambo's input file? I looked through the help text of the flags in yambo 5.1 but could not find the proper command.

Regards,
Enesio Marinho Jr, Post-doc.
Institute of Theoretical Physics, São Paulo State University (IFT-UNESP), Brazil.

Posted: **Mon Jan 30, 2023 4:16 pm**

Dear Enesio,

you are right, the documentation for this implementation will arrive soon.

What you need to do is to edit by hand your gw input file with the following rulevels:

Code: Select all

rim_cut                          # [R] Coulomb potential
HF_and_locXC                     # [R] Hartree-Fock
gw0                              # [R] GW approximation
ppa                              # [R][Xp] Plasmon Pole Approximation for the Screened Interaction
dyson                            # [R] Dyson Equation solver
em1d                             # [R][X] Dynamically Screened Interaction
RIM_W

and add the following variables:

Code: Select all

RandQpts=3000000                  # [RIM] Number of random q-points in the BZ
RandGvec=                 RL    # [RIM] Coulomb interaction RS components
RandGvecW =               RL
CUTGeo= "slab z"

Usually few Gvec for (RandGvec < 100) and (RandGvecW < 20) are enough, but few convergence tests are needed.

Best,

Daniele

Yambo Community Forum

[RIM_W] Adding the w-av method flags in the input file

[RIM_W] Adding the w-av method flags in the input file

Re: [RIM_W] Adding the w-av method flags in the input file