Yambo Community Forum

Concerning using the box cut-off, nothing changed - the jump even occurs in the same place 254/255. I also tried it without cut-off entirely with the same result.

I looked at the wave-functions before and after the shift, but I cannot really see anything problematic (perhaps more trained eyes can so I attached the images).

Ok. Then I suspect something strange is happening, for example some index going out of bounds, or similar.

If you are using gfortran, try recompiling running the configure with the following options "-fcheck=bounds" is the relevant one.

you can just run the HF part of the simulation I can also try to reproduce the issue, but I need the pseudo-potentials. Can you provide them?

Best,
D.

Hi Davide,

Here are the exact pseudos I used if you wish to do some testing. It is just the "stringent" versions of the dojo pseudos (which for these elements are the same as the standard ones I think).

Testing the alternative compilation may take a while for me since I need to go through IT to get an as similar as possible compilation.

Dear Mads,

Pseudodojo pseudopotential do have non-linear core correction. Can you try to repeat your calculation (just yambo -x) to look at the <Vxc> value after adding in your input file the keyword: In this way the NLCC contribution is included in the Vxc term which otherwise discarded.

Best,
Daniele

Hi Davide,
Answering to an earlier request, we use the "ifort" compiler for Yambo, is there an equivalent compilation flag to try for this compiler?

Hi Daniele,
I have attached the test that you suggested. I don't see any Vxc in the output, though. Where would I find that?
Anyway, the jump in values still occurs.
I expected that since changing the pseudos completely did not resolve the issue.

Dear Mads,

the <vxc> values are in the report and indicated as <nlXC|n>, i.e. local xc. In the same lines, you find also <n|nlXC|n> which is the non-local part, i.e. Fock's elements. And yes, the problem persists.

Best,

Daniele

Dear Davide,
I think you missed my question: How should I modify the compilation for Yambo when using the ifort compiler?

I will make a test with the gfortran compiler as well, but if there is a way to avoid such a large departure I would prefer it so that I can more easily zero in on the problem.

It has been a while and I have not made much progress.

Did anyone try this calculation?
Can anyone tell me how I should modify the compilation to potentially fix the "out-of-bounds" problem with an ifort compiler?

Dear Mads,

the flag to check bounds in intel should be: to be added in the FCFLAGS variable.

Best,
Daniele