internal error in: radial.F at line: 868

[vutiendung]

While running a large job on the HPC I got a new weird error. Any insight?

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| _ ____ _ _ _____ _ |
| | | | _ \ | | | | / ____| | | |
| | | | |_) | | | | | | | __ | | |
| |_| | _ < | | | | | | |_ | |_| |
| _ | |_) | | |__| | | |__| | _ |
| (_) |____/ \____/ \_____| (_) |
| |
| internal error in: radial.F at line: 868 |
| |
| 4 1.687e3 1.064e3 1.296e2 4.033e2 9.335e2 -6.406e2 -1.496e3 |
| -2.429e2 1.461e2 |
| 4 1.687e3 1.064e3 1.296e2 4.033e2 9.335e2 -6.406e2 -1.496e3 |
| -2.429e2 1.461e2 |
| internal error in RAD_INT: RHOPS /= RHOAE |
| |
| If you are not a developer, you should not encounter this problem. |
| Please submit a bug report. |
| |
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[pedro_melo]

Dear vutiendung,

We will need some more information to find the origin of the issue. Could you let me know the version of VASP you are using? It would also be helpful if you could provide me with the input files you used for this job.

Kind regards,
Pedro Melo

[vutiendung]

Good morning Pedro Melo,

This is vasp 5.4.4 version runining in CPU mode.
I am asking the faculty member to provide input fies. What are the specific ones ?
Thank you very much
Dung Vu

[pedro_melo]

Dear Dung Vu,

The INCAR, POSCAR, POTCAR, and KPOINTS files would be enough, if you can share them. Otherwise it might be hard to reproduce the issue you experienced.

Kind regards,
Pedro Melo

[vutiendung]

Dear Pedro Melo,

It failed when I tried with add attachments. When I attempted adding file POSCAR, it shows strange error "invalid file extension POSCAR"
Aslo, You also need POTCAR. right ?
Thank you very much

[pedro_melo]

Dear Dung Vu,

You can create a .tar or .zip file with all the files and upload that instead of each individual file. This should solve the issue.

Kind regards,
Pedro Melo

[vutiendung]

Dear Pedro Melo,

Attached please find a zip file for POSCAR, INCAR and KPOINTS I have received.
Please let me know if there is any issue with the files.
Please let me know you also need the POTCAR, I will ask the faculty memnber.

Thank you very much.
Dung

[vutiendung]

Dear Pedro Melo,

I am so sorry for forget to inform you that professor has told me the error occurred when it ran with Vasp 6.4.1
Thank you !
Dung

[pedro_melo]

Dear Dung,

Thank you for your input files and for pointing that the same issue is occurring with VASP version 6.4.1. I am trying to reproduce the error you reported, but your system seems to be rather large for debugging (above 1000 atoms). Is this a molecular system, and were you running it with the Gamma only version of VASP? If it is a solid, do you happen to have a smaller example were this error also shows up?

Kind regards,
Pedro Melo

[vutiendung]

Dear Pedro,

Below is the response

The faculty member used vasp_std, and she is going to run it with vasp_gam.
Below is her response.

it is a MOF, that is also a catane (linked molecular structure with Cobalt linkers). There is not a smaller structure with this symmetry, but there is a smaller related structure that I am going to try.

Thank you very much.
Dung
P.S. Sorry for replying late as I was off sick, now is OK. Thanks