Bug Error thrown in VTST NEB Calculation

[christian_frech]

Hello,

I was running an NEB calculation (3 images) with a 53 atom supercell, 4x4x4 kpoints, and INCAR = 170, but encountered this issue midway through the calculation:

Code: Select all

 -----------------------------------------------------------------------------
|                     _     ____    _    _    _____     _                     |
|                    | |   |  _ \  | |  | |  / ____|   | |                    |
|                    | |   | |_) | | |  | | | |  __    | |                    |
|                    |_|   |  _ <  | |  | | | | |_ |   |_|                    |
|                     _    | |_) | | |__| | | |__| |    _                     |
|                    (_)   |____/   \____/   \_____|   (_)                    |
|                                                                             |
|     internal error in: us.F  at line: 1332                                  |
|                                                                             |
|     internal ERROR SETYLM_AUG: -65 -68 112 15 -66 38 -69                    |
|                                                                             |
|     If you are not a developer, you should not encounter this problem.      |
|     Please submit a bug report.                                             |
|                                                                             |
 -----------------------------------------------------------------------------

My files are attached down below.

Thanks!

[jonathan_lahnsteiner2]

Dear christian_frech,

The error which you are experiencing is not really a bug. The reason for the
message to appear is the distance between some of your ions in 02/POSCAR.
You receive a warning at the beginning of your stdout file

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  -----------------------------------------------------------------------------
 |                                                                             |
 |           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!                                     |    
 |                                                                             |
  -----------------------------------------------------------------------------

The problem in the POSCAR file is that some Li ions are only ~1.7 angstroem apart. If I replace the POSCAR in folder 02/ by some POSCAR with proper positions it will work.
But you have to compile vasp without hdf5 support. For this just remove -DVASP_HDF5 from your makefile.include. Otherwise you will obtain the following BUG which we are currently working on:

Code: Select all

 ----------------------------------------------------------------------------- 
|                     _     ____    _    _    _____     _                     |
|                    | |   |  _ \  | |  | |  / ____|   | |                    |
|                    | |   | |_) | | |  | | | |  __    | |                    |
|                    |_|   |  _ <  | |  | | | | |_ |   |_|                    |
|                     _    | |_) | | |__| | | |__| |    _                     |
|                    (_)   |____/   \____/   \_____|   (_)                    |
|                                                                             |
|     internal error in: vhdf5.F  at line: 116                                |
|                                                                             |
|     HDF5 call in vhdf5.F:116 produced error: 2                              |
|                                                                             |
|     If you are not a developer, you should not encounter this problem.      |
|     Please submit a bug report.                                             |
|                                                                             |
 ----------------------------------------------------------------------------- 

I hope this resolves your issue. I will let you know when the hdf5 bug is fixed.
All the best

Jonathan