LWANNIER90 with KSPACING.....internal error in: mkkpoints_charge.F

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preston_vargas
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LWANNIER90 with KSPACING.....internal error in: mkkpoints_charge.F

#1 Post by preston_vargas » Fri Sep 10, 2021 7:20 pm

When setting LWANNIER90 = True along with KSPACING = 0.1 in a slab calculation, I obtain the following error:

-----------------------------------------------------------------------------
| _ ____ _ _ _____ _ |
| | | | _ \ | | | | / ____| | | |
| | | | |_) || | | | | | __ | | |
| |_| | _ < | | | | | | |_ | |_| |
| _ | |_) | | |__| | | |__| | _ |
| (_) |____/ \____/ \_____| (_) |
| |
| internal error in: mkpoints_change.F at line: 815 |
| |
| internal error in GENERATE_KPOINTS_TRANS: G vector not found 39 0 |
| -3 5 0 3 -5 1 |
| |
| If you are not a developer, you should not encounter this problem. |
| Please submit a bug report. |
| |


This error repeats several times in the error file. I will also copy the input files below. The calculation is for a charged defect in MoS2, but the same error appears for the uncharged case. This is being run on vasp 6.2.0 with an interface to Wannier90 3.1.0

INCAR:

ALGO = Fast
EDIFF = 1e-06
ENCUT = 520
IBRION = 2
ICHARG = 2
ISIF = 2
ISMEAR = 1
ISPIN = 2
ISTART = 1
ISYM = 2
KPAR = 2
KSPACING = 0.1
LCHARG = True
LMAXMIX = 4
LORBIT = 14
LPLANE = True
LREAL = Auto
LVTOT = True
LWAVE = True
MAGMOM = 24*6.0 1*6.0 50*0.5
NCORE = 8
NELM = 120
NSW = 0
PREC = High
SIGMA = 0.1
NELECT = 600
LWANNIER90 = True
LWANNIER90_RUN = False

POSCAR:

Re1 Mo24 S50
1.0
15.827500 0.000000 0.000000
-7.913750 13.707015 0.000000
0.000000 0.000000 23.110000
Mo Re Mo S
13 1 11 50
direct
0.857177 0.919342 0.498234 Mo
0.067306 0.121218 0.502624 Mo
0.060194 0.319002 0.498033 Mo
0.064166 0.529391 0.508325 Mo
0.056984 0.721904 0.504623 Mo
0.065151 0.922637 0.504742 Mo
0.278354 0.137598 0.494835 Mo
0.270880 0.336798 0.491773 Mo
0.277375 0.544830 0.495894 Mo
0.259500 0.740764 0.500008 Mo
0.273721 0.928504 0.494999 Mo
0.472260 0.124599 0.499955 Mo
0.481186 0.339146 0.498907 Mo
0.472009 0.530262 0.493029 Re
0.454260 0.731668 0.496867 Mo
0.467646 0.934180 0.491373 Mo
0.657501 0.128672 0.493238 Mo
0.664538 0.332316 0.508582 Mo
0.670385 0.526483 0.494081 Mo
0.661187 0.722506 0.506404 Mo
0.678285 0.933977 0.502961 Mo
0.866695 0.123773 0.505126 Mo
0.863271 0.343816 0.499094 Mo
0.871879 0.532860 0.507833 Mo
0.867053 0.745522 0.499530 Mo
0.147401 0.071969 0.564782 S
0.142238 0.261044 0.567360 S
0.125621 0.456260 0.561809 S
0.135994 0.678095 0.562668 S
0.129287 0.853255 0.564971 S
0.334469 0.070857 0.559414 S
0.339809 0.258991 0.565635 S
0.322236 0.463064 0.562259 S
0.332626 0.672310 0.575258 S
0.324077 0.852480 0.569293 S
0.538138 0.064985 0.560043 S
0.527771 0.266890 0.560080 S
0.523460 0.452915 0.565252 S
0.530540 0.653532 0.564915 S
0.530175 0.852930 0.566496 S
0.722337 0.053137 0.568852 S
0.743539 0.271780 0.573854 S
0.732171 0.474943 0.561640 S
0.727556 0.674835 0.566465 S
0.729652 0.863013 0.558887 S
0.935564 0.066992 0.558499 S
0.926496 0.252125 0.566591 S
0.922657 0.463637 0.562094 S
0.932617 0.658508 0.574477 S
0.918607 0.858217 0.568355 S
0.135105 0.071408 0.440291 S
0.138691 0.257533 0.432767 S
0.142654 0.479133 0.436268 S
0.129368 0.668367 0.440296 S
0.119207 0.858127 0.430403 S
0.333853 0.071698 0.440321 S
0.336591 0.269043 0.423890 S
0.320313 0.459718 0.428334 S
0.340998 0.667762 0.439485 S
0.342774 0.862442 0.429776 S
0.543115 0.080778 0.433277 S
0.535321 0.258139 0.426622 S
0.544609 0.464382 0.432452 S
0.533509 0.678776 0.429711 S
0.535615 0.872532 0.424368 S
0.744067 0.074193 0.437613 S
0.725772 0.254486 0.436853 S
0.742613 0.465757 0.426767 S
0.744749 0.679429 0.431935 S
0.736517 0.856809 0.429588 S
0.921126 0.065034 0.436718 S
0.946583 0.270603 0.435318 S
0.937360 0.458947 0.437246 S
0.935508 0.662920 0.440169 S
0.932577 0.873581 0.440372 S

err.log snippet:

-----------------------------------------------------------------------------
| _ ____ _ _ _____ _ |
| | | | _ \ | | | | / ____| | | |
| | | | |_) | | | | | | | __ | | |
| |_| | _ < | | | | | | |_ | |_| |
| _ | |_) | | |__| | | |__| | _ |
| (_) |____/ \____/ \_____| (_) |
| |
| internal error in: mkpoints_change.F at line: 815 |
| |
| internal error in GENERATE_KPOINTS_TRANS: G vector not found 39 0 |
| -3 5 0 3 -5 1 |
| |
| If you are not a developer, you should not encounter this problem. |
| Please submit a bug report. |
| |
-----------------------------------------------------------------------------
...
...
...
-----------------------------------------------------------------------------
| _ ____ _ _ _____ _ |
| | | | _ \ | | | | / ____| | | |
| | | | |_) | | | | | | | __ | | |
| |_| | _ < | | | | | | |_ | |_| |
| _ | |_) | | |__| | | |__| | _ |
| (_) |____/ \____/ \_____| (_) |
| |
| internal error in: mkpoints_change.F at line: 815 |
| |
| internal error in GENERATE_KPOINTS_TRANS: G vector not found 39 0 3 |
| 6 0 -3 -6 1 |
| |
| If you are not a developer, you should not encounter this problem. |
| Please submit a bug report. |
| |
-----------------------------------------------------------------------------

1
1
1
1
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
vasp_std 0000000004167D1B for__signal_handl Unknown Unknown
libpthread-2.17.s 00002ABD47F12630 Unknown Unknown Unknown
libpthread-2.17.s 00002ABD47F0EA33 pthread_cond_wait Unknown Unknown
libpmix.so.2.2.22 00002ABD49DF97B3 PMIx_Finalize Unknown Unknown
libopen-pal.so.40 00002ABD48D1B418 ext3x_client_fina Unknown Unknown
libopen-rte.so.40 00002ABD4899051A Unknown Unknown Unknown
libopen-rte.so.40 00002ABD489498B7 orte_finalize Unknown Unknown
libmpi.so.40.20.3 00002ABD477764B6 ompi_mpi_finalize Unknown Unknown
libmpi_mpifh.so.4 00002ABD474DA6BA pmpi_finalize__ Unknown Unknown
vasp_std 00000000004602CA Unknown Unknown Unknown
vasp_std 0000000000446E86 Unknown Unknown Unknown
vasp_std 0000000001880DAE Unknown Unknown Unknown
vasp_std 0000000001ED9DA6 Unknown Unknown Unknown
vasp_std 0000000003F3CD27 Unknown Unknown Unknown
vasp_std 000000000041B852 Unknown Unknown Unknown
libc-2.17.so 00002ABD48141545 __libc_start_main Unknown Unknown
vasp_std 000000000041B769 Unknown Unknown Unknown
...
...
...
1
1
1
1
--------------------------------------------------------------------------
mpirun detected that one or more processes exited with non-zero status, thus causing
the job to be terminated. The first process to do so was:

Process name: [[64432,1],5]
Exit code: 1
--------------------------------------------------------------------------

preston_vargas
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Re: LWANNIER90 with KSPACING.....internal error in: mkkpoints_charge.F

#2 Post by preston_vargas » Wed Sep 15, 2021 5:40 pm

Since this error report specifically said to file a bug report it only seemed appropriate to file a bug report. I am going to simplify the INCAR substantially to see what I can remove as a possible source of error. Ill try to keep this thread updated

ferenc_karsai
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Re: LWANNIER90 with KSPACING.....internal error in: mkkpoints_charge.F

#3 Post by ferenc_karsai » Wed Sep 15, 2021 6:20 pm

Thanks for the report, we will look into the problem.

ferenc_karsai
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Re: LWANNIER90 with KSPACING.....internal error in: mkkpoints_charge.F

#4 Post by ferenc_karsai » Thu Sep 16, 2021 6:09 am

Can you please still post your calculation according to the forum guidelines (we need POSCAR, INCAR, POTCAR, KPOINTS, OUTCAR and stdout).

preston_vargas
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Re: LWANNIER90 with KSPACING.....internal error in: mkkpoints_charge.F

#5 Post by preston_vargas » Wed Sep 22, 2021 2:37 pm

Yes, I will attach the zip file here. There is no KPOINTS file because I was using the KSPACING tag, but I attached the IBZKPT instead.
You do not have the required permissions to view the files attached to this post.

ferenc_karsai
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Re: LWANNIER90 with KSPACING.....internal error in: mkkpoints_charge.F

#6 Post by ferenc_karsai » Mon Sep 27, 2021 8:54 am

Your post is related to this topic:
forum/viewtopic.php?f=3&t=18194&p=20642 ... ore#p20642

Generally one cannot use LWANNIER90=.TRUE. together with NCORE.NE.1!!!

Unfortunately there is no proper error handling in the latest release version. We already fixed this issue and in the next update there will be a proper termination of the code with an error message stating that LWANNIER90=.TRUE. must be used together with NCORE=1.

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