Cannot generate the GW input file

[lyzhao]

Dear all,
I want to run a GW calculation for my Monoclinic-B system with the following steps.
1. First I ran a PWSCF calculation by using the QE 7.2
2. p2y
3. yambo

Code: Select all

 
 <---> [01] MPI/OPENMP structure, Files & I/O Directories
 <---> [02] CORE Variables Setup
 <---> [02.01] Unit cells
 <---> [02.02] Symmetries
 <---> [02.03] Reciprocal space
 <---> Shells finder |########################################| [100%] --(E) --(X)
 <---> [02.04] K-grid lattice
 <---> [WARNING] Impossible to define the grid unit vectors
 <---> [WARNING] Trying to expand the k-grid
 <---> Grid dimensions      :   1   6   1
 <---> [02.05] Energies & Occupations
 <---> [03] Transferred momenta grid and indexing
 <---> [WARNING] [RL indx] 2 equivalent points in the rlu grid found
 <---> [RL indx] X grid is not uniform. Gamma point only.
 <---> [04] Timing Overview
 <---> [05] Game Over & Game summary

4. yambo -x -p p -g n -F gw_qp.in
only obtain gw_gp.in as follow:

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#
#
# Y88b    /   e           e    e      888~~\    ,88~-_
#  Y88b  /   d8b         d8b  d8b     888   |  d888   \
#   Y88b/   /Y88b       d888bdY88b    888 _/  88888    |
#    Y8Y   /  Y88b     / Y88Y Y888b   888  \  88888    |
#     Y   /____Y88b   /   YY   Y888b  888   |  Y888   /
#    /   /      Y88b /          Y888b 888__/    `88_-~
#
#
# Version 5.2.1 Revision 22792 Hash (prev commit) ace55e496e
#                       Branch is
#                 MPI+HDF5_MPI_IO Build
#               http://www.yambo-code.org
#
~
~
~

I notice three "WARNNING"s in the yambo setup output, but I am not sure if these WARNNINGs are related to this issue.
Note that: bse input file can be generated by yambo -d s -o b -y d -k sex -V qp -F bse.in

Any help will be appreciated. pwscf input file and yambo setup outfile are attached.

[Daniele Varsano]

Dear Youzhao,

the problem is due that your k point grid is not uniform as reported in the r_setup file:

Code: Select all

 X grid is uniform                                : no

You can remove all the databases from your SAVE directory and redo the setup by generating the input file as:
> yambo -i -V all

and uncommenting the NoDiagSC variable.
Then run yambo again and see in the report if X grid is uniform is reported as "yes".

Best,
Daniele

[lyzhao]

Dear Daniele,
Thanks for your quick help.
I follow your steps, but "X grid is uniform" is still no.
yambo.in and r_setup are attached.
yambo setup output is as follow:
Now I notice the line of "[RL indx] Q BZ pts are /= from X grid BS pts. Gamma point only."

Code: Select all

 <---> [01] MPI/OPENMP structure, Files & I/O Directories
 <---> [02] CORE Variables Setup
 <---> [02.01] Unit cells
 <---> [02.02] Symmetries
 <---> [02.03] Reciprocal space
 <---> Shells finder |########################################| [100%] --(E) --(X)
 <---> [02.04] K-grid lattice
 <---> Using the new bz sampling setup
 <---> [WARNING] Impossible to define the grid unit vectors
 <---> [WARNING] Trying to expand the k-grid
 <---> Grid dimensions      :   3   6   1
 <---> [02.05] Energies & Occupations
 <---> [03] Transferred momenta grid and indexing
 <---> [BZ sampling] Q-grid is User defined and/or read from the database
 <---> [RL indx] Q BZ pts are /= from X grid BS pts. Gamma point only.
 <---> [04] Timing Overview
 <---> [05] Game Over & Game summary

Best regards.

[Daniele Varsano]

Dear Youzhao,
can you post your nscf.in QE file?

Before that, check if in your setup input file you have something like:

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%QptCoord                        # [KPT] [iku] Q-points coordinates (compatibility)
  0.000000| 0.000000| 0.000000|
 %

remove it from the input and run it again after having deleted the database ndb* previously generated in the SAVE directory.

Best,
Daniele

[lyzhao]

Dear Daniele,
Thanks for your quick help.
after removing

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%QptCoord                        # [KPT] [iku] Q-points coordinates (compatibility)
  0.000000| 0.000000| 0.000000|
 %

yambo works for generating GW inputfile,
and "X grid is uniform" is yes.

Best regards.