internal ERROR SETYLM_AUG

[speelman_tom]

Currently, I am working on a geometry optimization.
Unfortunately, my calculation fails after only a few ionic steps with the following error/bug:
internal error in: us.F at line: 1368
internal ERROR SETYLM_AUG: 124 -61 1781 132 123 99 -62

I am using version 6.5.0 on ubuntu 22.04.5, built using intel one api:
-compiler 2023.2.1
-mpi 2021.10.0
-mkl 2023.2.0

I have included the optional libraries:
hdf5 1.14.6
wannier90 3.1.0
libxc 7.0.0

Attached are my input and output files as well as the makefile.include.
Thanks in advance!

[jonathan_lahnsteiner2]

Dear Speelman Tom,

I moved the topic from bug reports to using vasp topic because the problem looks more like an input error. I checked your SnSnEDTA-geomopt.o6125600 file and found the following warning:

Code: Select all

 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The distance between some ions is very small. Please check the          |
|     nearest-neighbor list in the OUTCAR file.                               |
|     I HOPE YOU KNOW WHAT YOU ARE DOING!                                     |
|                                                                             |
 -----------------------------------------------------------------------------

This indicates that there is something wrong with your POSCAR file. Next I checked the nearest neighbor table in the OUTCAR file. I copied the lines for central atom 19 to 23 in the following table:

Code: Select all

  ion  position               nearest neighbor table
   19  0.200  0.250  0.230-  22 0.00   9 1.21  24 2.57
   20  0.041  0.228  0.835-  23 0.00  10 1.29  24 2.15
   21  0.907  0.878  0.684-  16 0.00   6 1.24  24 2.29
   22  0.200  0.250  0.230-  19 0.00   9 1.21  24 2.57
   23  0.041  0.228  0.835-  20 0.00  10 1.29  24 2.15

As you can see the distance between atom 19 and 22 is 0.0. The distance between atom 20 and 23 is zero too. And the same is true for other atom pairs in the POSCAR you supply. Therefore the error you are encountering is a follow up error originating because of atoms siting at the same positions.
You can also see the problem in your POSCAR file where for example line 28 and line 31 are exactly the same causing atoms to sit on top of each other:

Code: Select all

 28      0.041000000         0.228000000         0.835000000
 31      0.041000000         0.228000000         0.835000000

All the best Jonathan

[speelman_tom]

Dear Jonathan,

Thank you for the quick response.
In hindsight I should have known, apologies for the inconvenience!