EMPTY WF index

[burkzdemir]

Dear developers,

I am trying to perform GW+BSE calculation, however I am getting the following error. What should I do? Input and report files attached.

[05.04.03] Kernel loop
======================


[ERROR] STOP signal received while in :[05.04.03] Kernel loop

[ERROR]EMPTY WF index @ b:40 k:1 spin:1 ID:0

[Daniele Varsano]

Dear Burak,
this happens because after the QP correction the system is seen as metallic:

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 K States summary         : Full        Metallic    Empty
                                 0001-0037   0038-0043   0044-0200

So you need to include to the BSE at least one occupied and one empty state e.g.

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% BSEBands
   37 | 43 |                   # [BSK] Bands range
%

Anyway check if what you obtained in the GW calculation is reasonable. If not wither you need to calculate QP corrections for more bands, otherwise as it seems
you are interested in including only two bands in the BSE you can include the QP correction using a scissor operator (% KfnQP_E) extracting the parameter from your GW calculation.

Best,

Daniele

[burkzdemir]

Dear Daniele,

In the r_setup file (attached), the system seems to be a semiconductor. Moreover, I find about 1 eV band gap in the GW calculation (o.qp) is attached. However, as you say, in the BSE level it is complaining that it is metallic. Also, in the DFT level, system is metallic. What is the problem here?

Burak

[Daniele Varsano]

Dear Burak,
actually I do not know what is happening here.
I just spotted you are using a quite old version of the code (4.4).
I suggest you to update to the new version of the code, many improvements happened since there:

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git clone git@github.com:yambo-code/yambo.git yambo

repeat all the step, including the p2y conversion.

If the problem persists, post here again attaching the report files and any other info can help to spot the problem.
If there is a problem and we need to dig into the code, it is easier and most useful for us to do that in the newer version.

Best,
Daniele