NoDiagSC not works for XX grid is not uniform. Gamma point only

[lyzhao]

Dear all,
I want to run a GW calculation for the k-points positively defined between 0 and 1 k-point grid. (see pw_nscf.in)
k-points are generated by the following python script:

Code: Select all

import numpy as np
wgt = 1.0/(6*6*1)
for i in np.arange(0,1,1.0/6):
  for j in np.arange(0,1,1.0/6):
    for k in np.arange(0,1,1.0/1):
      print (i, j, k, wgt)

yambo tells me "X grid is not uniform. Gamma point only" (see r_setup_1)
refer to viewtopic.php?p=8718
I delete SAVE and rerun p2y, yambo -i -V all, uncomment NoDiagSC variable (see yambo.in).
run yambo again, it still tells me "X grid is not uniform : no " (see r_setup_2)
The forced command yambo -x -p p -g n -F gw.in only generate the gw.in file with only the comments of yambo package.

files.zip

Any help will be appreciated

Best regards.

[claudio]

Dear lyzhao

this happens because your system has some symmetries while the k-point grid you are using
is generated without symmetries.
So there are two way to solve this problem

1) use a standard grid generated by Quantum Espresso

2) add the flags
nosym=.true.
noinve=.true.
and then use your own generated grid

let us know if works
best
Claudio

[lyzhao]

Dear Dr. Claudio,
Thanks for your quick help.
I have to use the self-defined grid, so I try the second way.
It works fine.

Best regards.