Empty Gw_ppa.in file & hence no GW calculation

[Sumit]

Dear Developers,

I am a new Yambo user and using Yambo version 5.0.4. I tried to reproduce the examples given in the tutorial section and it works well. When I tried to apply things in my 2D system, I found empty gw_ppa.in file (having only the YAMBO logo) while running the below command after completing DFT and initialization steps.
$ yambo -x -p p -g n -F gw_ppa.in
Then I edited manually this file and added lines as per the inputs given in the tutorial, and ran Yambo using the command:
$ yambo -F gw_ppa.in -J trial
but then no GW calculation ran.
I have attached my r_setup file and QE input files herewith

lastfew_steps.png

files.tar.gz

.

Kindly give me suggestions to compute GW bands and do BSE with this.

Thank You!

Regards
Sumit Kukreti
PhD scholar PHYSICS
Indian Institute of Technology Jodhpur INDIA

[Daniele Varsano]

Dear Sumit
the problem here is that the setup detected a non-uniform k point grid:

Code: Select all

WR./SAVE//ndb.kindx]-----------------------------------------------------------
  Fragmentation                                    : no
  Polarization last K                              :   36
  QP states                                        :    1   36
  X grid is uniform                                : no
  Grids                                            : X

It is mandatory in Yambo to have a uniform k point grid.
Some suggestion:

* try to set a gamma centred k point grid in your nscf input file:

Code: Select all

K_POINTS {automatic}
11 11 1 0 0 0 

remove the previous SAVE directory and then run again p2y and the yambo setup.

*If the setup still detects a non-uniform k point grid activate the keyword (NoDiagSC) in the setup input file. You can either add by hand or by uncommenting the variables that appear when creating the setup input file by typing yambo -i -V all. Before rerunning the setup delete the ndb.kindx and ndb.gops files in the SAVE directory.

Best,
Daniele

[Sumit]

Dear Daniele sir,

Now using the unshifted grid using K_POINTS {automatic}
11 11 1 0 0 0, the problem is resolved.

Thank You !

Regards
Sumit Kukreti
PhD scholar PHYSICS
Indian Institute of Technology Jodhpur INDIA