[ERROR] STOP signal received while in :[07.01] G0W0 (W PPA)

[WEIW]

Dear all,
I'm trying to calculate the QP band structure for monolayer MoS2 with yambo. I followed the example on the website to calculate it. And when i followed the hBN step 2:The Correlation Self-Energy and Quasiparticle Energies, an error occurred at G0W0 like this:
[ERROR] STOP signal received while in :[07.01] G0W0 (W PPA)
[ERROR]EMPTY WF index @ b:97 k:19 spin:1 ID:0
I have changed some variables but get nothing helpful. This is my input file.I hope you can help me for this issue. Thank you very much.

HF_and_locXC # [R XX] Hartree-Fock Self-energy and Vxc
ppa # [R Xp] Plasmon Pole Approximation
gw0 # [R GW] GoWo Quasiparticle energy levels
em1d # [R Xd] Dynamical Inverse Dielectric Matrix
EXXRLvcs= 50 Ry # [XX] Exchange RL components
VXCRLvcs= 42889 RL # [XC] XCpotential RL components
Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
% BndsRnXp
1 | 200 | # [Xp] Polarization function bands
%
NGsBlkXp= 10 Ry # [Xp] Response block size
% LongDrXp
1.000000 | 0.000000 | 0.000000 | # [Xp] [cc] Electric Field
%
PPAPntXp= 27.21138 eV # [Xp] PPA imaginary energy
% GbndRnge
1 | 200 | # [GW] G[W] bands range
%
GDamping= 0.10000 eV # [GW] G[W] damping
dScStep= 0.10000 eV # [GW] Energy step to evaluate Z factors
DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g")
%QPkrange # # [GW] QP generalized Kpoint/Band indices
19|19|26|27|

[Daniele Varsano]

Dear Weiw,
please sign your post with your name and affiliation, this is a rule of the forum, you can do once for all filling your signature in the user profile.

In order to understand what is happening, you should post your report file together with the input. Please do not copy-paste them, but upload them as an attachment (button below). In order to upload them yo need to rename the file with an allowed suffix e.g. .txt or .zip
Please post again also the input file.
Best,
Daniele

[WEIW]

Dear Daniele,
Thank you for your reply.I want to make a point: Since the minimum band gap occurs at the 19th K point, I initially set QPkrange to 19|19|26|27.But the output file was deleted by me.And then When I change QPkrange to 1|1|26|27, I still have this problem.I hope you can help me to see what the problem is.Thank you very much.

[Daniele Varsano]

Dear Liu,
here the problem is that you included 96 bands in your nscf calculation:

Code: Select all

[RD./SAVE//ns.db1]------------------------------------------
  Bands                           :  96

but now you are asking to include 200 bands in the calculation of the screening (and for GW summation as well):

Code: Select all

% BndsRnXp
   1 |  200 |                   # [Xp] Polarization function bands
%

Here Yambo reads the screening you calculated previously using 96 bands:

Code: Select all

 [RD./200b_10Ry//ndb.pp]

then, as you asked for more bands so the code complains as band 97 does not exist.
If you want to use more bands in you need to calculate them in the nscf QE calculation.

The previous calculation you did was most probably done with 96 bands.
Actually, I think that the input you posted does not refer to the report as yambo doesn't complain for the screening, but for the GW summation. In any case, you cannot ask for more bands you have calculated in the ground state run.

Best,
Daniele

[WEIW]

Dear Daniele,
Thanks for your quick reply! Thank you very much!I have recognized my problem!

Best,
Liu