Bug: internal error in: mkpoints_full.F at line: 1172 (VASP 6.4.2 and VASP 6.3.1))

[reynaldo.putra]

Hello,

I am encountering this issue, tested on both VASP 6.3.1 and 6.4.2:

Code: Select all

 -----------------------------------------------------------------------------
|                     _     ____    _    _    _____     _                     |
|                    | |   |  _ \  | |  | |  / ____|   | |                    |
|                    | |   | |_) | | |  | | | |  __    | |                    |
|                    |_|   |  _ <  | |  | | | | |_ |   |_|                    |
|                     _    | |_) | | |__| | | |__| |    _                     |
|                    (_)   |____/   \____/   \_____|   (_)                    |
|                                                                             |
|     internal error in: mkpoints_full.F  at line: 1172                       |
|                                                                             |
|     internal error in SET_INDPW_FULL: insufficient memory (see wave.F       |
|     safeguard) 1393 1392                                                    |
|                                                                             |
|     If you are not a developer, you should not encounter this problem.      |
|     Please submit a bug report.                                             |
|                                                                             |
 -----------------------------------------------------------------------------

I have also tested with ICHARG = 0, ICHARG = 1. I even tried converting the POSCAR to .vesta file and back to POSCAR. All yielded the same errors. I was wondering if something in the POSCAR/the structure is causing the bug? This structure was ionically relaxed beforehand.

Any help would be appreciated. Thank you!

[martin.schlipf]

I ran your example but could not reproduce the error with the current version. In the code the error message has been improved for this scenario, perhaps that can help you to understand how to fix it

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internal error in SET_INDPW_FULL: the maximum number of plane-waves allocated locally 1392 is insufficient,
we require 1393 This is due to a limitation in the current implementation but you can try to:
1. increase the precision of the POSCAR file, or symmetrize it
2. slightly change ENCUT
3. If you are setting NCORE/=1 try a lower value or NCORE=1
4. Turn off symmetries by setting ISYM=0 or ISYM=-1

I noticed two more things in your INCAR file:

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ALGO = All
ISMEAR = -5

ISPIN = 2
MAGMOM = 20*0.0

1. We do not recommend to combine ALGO = ALL with the tetrahedron method ISMEAR = -5 except for DOS calculations. Please use ISMEAR = 0 instead (keep in mind to adjust SIGMA).
2. You activate collinear calculations but set all magnetic moments to 0. That is almost certainly not what you want. If your system is nonmagnetic set ISPIN = 1 which is much faster. If it is magnetic you should not set the moments to 0, because VASP will typically not get out of this nonmagnetic state.