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BSE solving stops unexpectedly
Posted: Fri Apr 15, 2022 6:25 pm
by kle2797
Dear developers,
I am trying to solve the BSE for a spin-polarized system. I tried both slepc and diagonalization methods but I encountered different problems for each.
For Slepc, the LOG file:
Code: Select all
<06h-15m> P1-tempo040: [SLEPC] Slower alogorithm but BSE matrix distributed over MPI tasks
P1-tempo040: [ERROR] STOP signal received while in[03.04.01] Slepc Solver @q1
P1-tempo040: [ERROR] Slepc with shells and multiple BS_mat not coded
So I guess Slepc implementation was not ready yet, and tried changing to the diagonalization method. This time, there is an error printed out:
Code: Select all
** On entry to CHEEV parameter number 5 had an illegal value
Could you help me have a look? I am not sure if this is a memory issue or from my input file. From the LOG file, I am not able to know any further. And there is only one "ndb.BS_diago_Q1" in the output folder.
I have attached my BSE input file anda LOG file for each calculation below. I hope that helps.
Re: BSE solving stops unexpectedly
Posted: Fri Apr 15, 2022 8:58 pm
by Zafer Kandemir
Dear Khoa,
This is the first time I've seen those errors, and I'm also wondering why those errors are occurring. I wanted to say that there are no attachments. We already calculate for a single q1-point, so there is only one file.
Best regards.
Zafer
Re: BSE solving stops unexpectedly
Posted: Fri Apr 15, 2022 9:44 pm
by kle2797
Zafer Kandemir wrote: ↑Fri Apr 15, 2022 8:58 pm
Dear Khoa,
This is the first time I've seen those errors, and I'm also wondering why those errors are occurring. I wanted to say that there are no attachments. We already calculate for a single q1-point, so there is only one file.
Best regards.
Zafer
That was my bad. I forgot to add the files at the end... I just edited the post. Thank you.
Re: BSE solving stops unexpectedly
Posted: Mon Apr 18, 2022 4:29 pm
by Daniele Varsano
Dear Khoa,
can you also post your report file?
Best,
Daniele
Re: BSE solving stops unexpectedly
Posted: Tue Apr 19, 2022 5:35 pm
by kle2797
Daniele Varsano wrote: ↑Mon Apr 18, 2022 4:29 pm
Dear Khoa,
can you also post your report file?
Best,
Daniele
Hello Daniele,
Yes. Here is the report file.
Best,
Khoa
Re: BSE solving stops unexpectedly
Posted: Wed Apr 20, 2022 8:41 am
by Daniele Varsano
Dear Khoa Le,
From your report it seems you have zero dimension in the antiresonant part of the BSE and this is the reason of the error you get:
Code: Select all
[BSK] Transition groups (total): 95
[BSK] Size (res,ares): 7455 0
[BSK] (total): 7455
[BSK] Matricies : 2
It is not clear to me anyway why this happens.
We will need to reproduce the error, can you try to reproduce the error by using minimal parameters (bands, cutoffs etc.) in order to have a fast test to look at?
If you can do that, next post QE/Yambo input files and pseudopotentials.
Many thanks,
Daniele
Re: BSE solving stops unexpectedly
Posted: Wed Apr 20, 2022 3:39 pm
by Davide Sangalli
Dear Khoa Le,
you are experiencing all these issues because you are trying to use the BSE to compute magnons, i.e. you are setting
in your input file together with
(or maybe "causal" in place of retarded)
In such case yambo will compute the spin-flip transitions.
It is an experimental feature and only few solvers are available.
The resonant and the anti-resonant blocks have different size and needs to be computed independently.
If you are interested in the optical properties of your material, just set
and everything should work fine.
Best,
D.
Re: BSE solving stops unexpectedly
Posted: Wed Apr 20, 2022 10:16 pm
by kle2797
Davide Sangalli wrote: ↑Wed Apr 20, 2022 3:39 pm
Dear Khoa Le,
you are experiencing all these issues because you are trying to use the BSE to compute magnons, i.e. you are setting
in your input file together with
(or maybe "causal" in place of retarded)
In such case yambo will compute the spin-flip transitions.
It is an experimental feature and only few solvers are available.
The resonant and the anti-resonant blocks have different size and needs to be computed independently.
If you are interested in the optical properties of your material, just set
and everything should work fine.
Best,
D.
Dear Davide,
Thank you for your response. I start to get it now.
Prior to this, I did the same calculation with a simpler system, using the same option
and the calculation seemed to have no problem at all. I will try to look more into it but I guess it was my particular choice of BSEbands that made the 2 blocks having the same size.
I am trying to get the wavefunction in spin-flip channel. Is there a way to compute each block seperately then?
Best,
Khoa Le
Re: BSE solving stops unexpectedly
Posted: Fri Apr 22, 2022 3:03 pm
by Davide Sangalli
Ok, I see.
I also suspect that the choice of bands makes the anti-resonant block of zero size.
If you specify
it will compute the resonant block only.
The "anti-resonant block only" option is not coded
Best,
D.
Re: BSE solving stops unexpectedly
Posted: Mon Apr 25, 2022 2:39 am
by kle2797
Davide Sangalli wrote: ↑Fri Apr 22, 2022 3:03 pm
Ok, I see.
I also suspect that the choice of bands makes the anti-resonant block of zero size.
If you specify
it will compute the resonant block only.
The "anti-resonant block only" option is not coded
Best,
D.
Dear Davide,
Changing to
solved this. I think this should be good enough for me. Thank you very much!
Best,
Khoa