Yambo Community Forum

Dear Ying Chen,
it seems to me that you have very different corrections for some occupied states, see e.g. at gamma:
you have positive or negative correction depending on the bands (negative for the deeper and positive for the others). For other k points you are in a different situation e.g. k=59, nearly degenerate bands (69 and 70),
one with a positive and one with a negative correction (see below). I suspect that this makes different band crossing at GW level.

Before looking at the interpolated bands I suggest you inspect your GW energies, I suspect that also the bands extracted from the calculated points will have similar problems.

From the report file, I can see you are using pseudopotential with Non-linear core corrections. I suggest you to use pseudopotential without NLCC (e.g. sg15 set), or if you want to use pseudo with NLCC you need to activate in the input file the flag: .
It appears in the input file when creating files with high verbosity (-V all) and you need to uncomment it.
If you want to try this, you need to delete the ndb.HF* and ndb.QP file and repeat your calculation (you can keep the ndb.pp file as this is not affected by the nlcc).

Best,
Daniele



Gamma:
# K-point Band Eo E-Eo Sc|Eo

1.00000 67.00000 -1.11448 -0.33846 1.51109
1.00000 68.00000 -1.11448 -0.33827 1.51108
1.00000 69.00000 -0.76919 0.29526 1.53658
1.00000 70.00000 -0.76919 0.29494 1.53658
1.00000 71.00000 -0.37559 0.27921 1.41679
1.00000 72.00000 -0.37559 0.27965 1.41679

K= 0.142857 0.238095 0.000000 (rlu)
59.00000 67.00000 -1.85707 -0.82703 2.21691
59.00 68.00 -1.760 0.4978E-2 2.148
59.00000 69.00000 -1.67270 -0.52412 2.06564
59.00000 70.00000 -1.64314 0.44321 2.10633
59.00000 71.00000 -1.11250 -0.14020 1.77366
59.00000 72.00000 -0.80520 -0.07430 1.58187

Dear Dr. Daniele,

Sorry for the late reply. I have indeed found the problem you mentioned, but I have carried out the convergence analysis of the parameters used in the calculation according to the tutorial, so I don't know how to solve this problem.

Best,
Ying Chen

Dear Ying Chen,

I see from you report files that you are using the 4.5.1 version of Yambo, please update it to the last version

https://github.com/yambo-code/yambo/wik ... -format%29

because a bug it was corrected that gave noise/tnagled bands in GW

best
Claudio

Dear Claudio,

Thank you for your reply! Is the bug you mentioned corrected in Yambo.5.0.3? I calculated the GW band using Yambo.5.0.1, and the same tnagled band was obtained.

Best,
Ying Chen

Dear Ying Chen

the bug was corrected in the 5.0.1 version, so your calculations should be fine,

plese put your DFT and Yambo inputs, so we can try to reproduce it

best
Claudio

Dear Claudio,

I have put the input files in the attached file, thank you！

Best,
Ying Chen

Dear Claudio,

I have a new problem when I used YAMBO-5.0.1 to calculate the quasi-particle band structure of two-dimensional materials. The calculation is aborted without any error. I have put the input and output files in the attached file, thank you！

Best,
Ying Chen

Dear Ying Chen,

according to your report you have 78 filled bands.
When calculating the response function and GW self energy you need to include empty bands others no transitions are included.
So the values for BndsRnXp and GbndRnge are not appropriate and the codes stop when calculating dipoles as there are not <c|r|v> states to compute. Best,
Daniele

Dear Claudio,

As for the problem of band crossing, I have uploaded the input files. Could you help me check them if you have time? thank you！

Best,
Ying Chen

Dear Ying ,
can you describe better your problem and attach your yambo input/report files as well as ypp input file?

Best,
Daniele