Bug with ISYM=3
Posted: Wed Jan 31, 2024 10:05 am
I would like to report a bug that appears when VASP is run with ISYM=3. With different ISYM, my system runs without any issues. With ISYM=3, when VASP enters the main loop (or sometimes after it does the few initial steps that don't print rms(c) it crashes and gives the following bug message:
-----------------------------------------------------------------------------
| _ ____ _ _ _____ _ |
| | | | _ \ | | | | / ____| | | |
| | | | |_) | | | | | | | __ | | |
| |_| | _ < | | | | | | |_ | |_| |
| _ | |_) | | |__| | | |__| | _ |
| (_) |____/ \____/ \_____| (_) |
| |
| 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. |
| |
-----------------------------------------------------------------------------
my INCAR file is
ISTART=1
ICHARG=0
LWAVE=.TRUE.
LCHARG=.TRUE.
NCORE=4
ENCUT=600
ISMEAR=2
SIGMA=0.2
EDIFF=1E-8
NELMIN=5
NELM=100
LREAL=Auto
PREC=Normal
LDIPOL=.TRUE.
ALGO=VeryFast
IDIPOL=3
EFIELD=0.00
IMIX=4
AMIN=.01
AMIX=.01
IBRION=-1
ISYM=3
My POSCAR is (although I don't think it matters, I have tried with several other different systems):
POSCAR file
1.0000000000000000
3.1572621919093828 0.0000000000000000 0.0000000000000000
0.0000000000000000 3.1572621919093824 0.0000000000000000
0.0000000000000000 -0.0000000000000000 35.2088082662093100
W
10
Direct
0.0000000000000000 -0.0000000000000000 0.0023041509514915
0.5000000000000000 0.5000000000000000 0.0372801702243210
-0.0000000000000000 -0.0000000000000000 0.0779305829997762
0.5000000000000000 0.5000000000000000 0.1169575304316279
0.0000000000000000 0.0000000000000000 0.1565838578111613
0.5000000000000000 0.5000000000000000 0.1961388777837641
-0.0000000000000000 0.0000000000000000 0.2356111222162369
0.5000000000000000 0.5000000000000000 0.2751661421888326
-0.0000000000000000 -0.0000000000000000 0.3147924695683731
0.5000000000000000 0.5000000000000000 0.3538194170002247
My KPOINTS:
KPT
0
Gamma
12 12 1
0.0 0.0 0.0
I want to use ISYM=3 for electric field slab calculations, since in a few cases when ISYM=1|2, VASP doesn't take into account he breaking of symmetry caused by the external electric field and forces a symmetrization of the density that is wrong.
Best regards,
Andreas Kyritsakis
-----------------------------------------------------------------------------
| _ ____ _ _ _____ _ |
| | | | _ \ | | | | / ____| | | |
| | | | |_) | | | | | | | __ | | |
| |_| | _ < | | | | | | |_ | |_| |
| _ | |_) | | |__| | | |__| | _ |
| (_) |____/ \____/ \_____| (_) |
| |
| 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. |
| |
-----------------------------------------------------------------------------
my INCAR file is
ISTART=1
ICHARG=0
LWAVE=.TRUE.
LCHARG=.TRUE.
NCORE=4
ENCUT=600
ISMEAR=2
SIGMA=0.2
EDIFF=1E-8
NELMIN=5
NELM=100
LREAL=Auto
PREC=Normal
LDIPOL=.TRUE.
ALGO=VeryFast
IDIPOL=3
EFIELD=0.00
IMIX=4
AMIN=.01
AMIX=.01
IBRION=-1
ISYM=3
My POSCAR is (although I don't think it matters, I have tried with several other different systems):
POSCAR file
1.0000000000000000
3.1572621919093828 0.0000000000000000 0.0000000000000000
0.0000000000000000 3.1572621919093824 0.0000000000000000
0.0000000000000000 -0.0000000000000000 35.2088082662093100
W
10
Direct
0.0000000000000000 -0.0000000000000000 0.0023041509514915
0.5000000000000000 0.5000000000000000 0.0372801702243210
-0.0000000000000000 -0.0000000000000000 0.0779305829997762
0.5000000000000000 0.5000000000000000 0.1169575304316279
0.0000000000000000 0.0000000000000000 0.1565838578111613
0.5000000000000000 0.5000000000000000 0.1961388777837641
-0.0000000000000000 0.0000000000000000 0.2356111222162369
0.5000000000000000 0.5000000000000000 0.2751661421888326
-0.0000000000000000 -0.0000000000000000 0.3147924695683731
0.5000000000000000 0.5000000000000000 0.3538194170002247
My KPOINTS:
KPT
0
Gamma
12 12 1
0.0 0.0 0.0
I want to use ISYM=3 for electric field slab calculations, since in a few cases when ISYM=1|2, VASP doesn't take into account he breaking of symmetry caused by the external electric field and forces a symmetrization of the density that is wrong.
Best regards,
Andreas Kyritsakis