Bug: internal error in CHECK_FULL_KPOINTS: KPOINTS_FULL not properly initialised

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eleonora_ascrizzi
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Bug: internal error in CHECK_FULL_KPOINTS: KPOINTS_FULL not properly initialised

#1 Post by eleonora_ascrizzi » Fri Apr 28, 2023 5:41 pm

Hello everyone,

I'm a new VASP user and I don't manage to run my first calculation with VASP 6.4.0. It is about a slab of Fe(OH)2 adsorbed on a slab of Au, I am sorry I do not manage to attach the input files, but I can absolutely provide them. The calculation stops and if I look at the slurm I get

Code: Select all

 -----------------------------------------------------------------------------
|                     _     ____    _    _    _____     _                     |
|                    | |   |  _ \  | |  | |  / ____|   | |                    |
|                    | |   | |_) | | |  | | | |  __    | |                    |
|                    |_|   |  _ <  | |  | | | | |_ |   |_|                    |
|                     _    | |_) | | |__| | | |__| |    _                     |
|                    (_)   |____/   \____/   \_____|   (_)                    |
|                                                                             |
|     internal error in: mkpoints_full.F  at line: 137                        |
|                                                                             |
|     internal error in CHECK_FULL_KPOINTS: KPOINTS_FULL not properly         |
|     initialised                                                             |
|                                                                             |
|     If you are not a developer, you should not encounter this problem.      |
|     Please submit a bug report.                                             |
|                                                                             |
 -----------------------------------------------------------------------------
There's maybe something wrong in the way I set the KPOINTS file?

If I run the same calculation with VASP 5.4.4 I get in the slurm this error

internal error in CHECK_FULL_KPOINTS: KPOINTS_FULL not properly initialised

As I said I am sorry but I did not understand how to attach files to this post but at list I write below my KPOINTS

Code: Select all

Automatic mesh
0
Gamma
 4   2   1
 0   0   0
Thank you very much for your reply

Eleonora

merzuk.kaltak
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Re: Bug: internal error in CHECK_FULL_KPOINTS: KPOINTS_FULL not properly initialised

#2 Post by merzuk.kaltak » Tue May 02, 2023 7:36 am

Dear Eleonora,

please provide a full error report that contains INCAR, POSCAR, POTCAR, KPOINTS, OUTCAR and stdout.
Also, If possible please update to 6.4.1.

eleonora_ascrizzi
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Joined: Tue Apr 18, 2023 10:48 am

Re: Bug: internal error in CHECK_FULL_KPOINTS: KPOINTS_FULL not properly initialised

#3 Post by eleonora_ascrizzi » Wed May 24, 2023 1:32 pm

I am very sorry but I don't manage to attach file, I get the message 'invalid file extention'. Anyway I managed to run my calculation changing the symmetry settings.

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