My Community

I am calculating for a cerium oxide fcc slab system with 108 ions (DFT+U). Its a 3 x 3 cell with 4 layers of O-Ce-O. Here are my POSCAR and INCAR files.

With 7x7x1 Gamma Points, the optimizations do not start and the standard log file just prints upto ..."WAVECAR not read". However, when I reduce the no of KPOINTS to 3x3x1 Gamma Points, The optimizations start but are extremely slow.

Please let me know why should it behave this way ??

POSCAR
---------------------------------------------------------------------------------
4TLCeO2
1.00000
11.478500366 0.000000000 0.000000000
-5.739250183 9.940672915 0.000000000
0.000000000 0.000000000 40.934101105
O Ce
72 36
Selective Dynamics
Direct
0.000000010 0.000000000 0.267120004 T T T
0.000000010 0.666670024 0.267120004 T T T
0.666670024 0.000000000 0.267120004 T T T
0.666670024 0.666670024 0.267120004 T T T
0.333330005 0.000000000 0.267120004 T T T
0.333330005 0.666670024 0.267120004 T T T
0.000000000 0.333330005 0.267120004 T T T
0.333330005 0.333330005 0.267120004 T T T
0.666670024 0.333330005 0.267120004 T T T
0.111110002 0.555559993 0.228960007 T T T
0.777779996 0.555559993 0.228960007 T T T
0.444440007 0.222220004 0.228960007 T T T
0.444440007 0.888890028 0.228960007 T T T
0.111110002 0.222220004 0.228960007 T T T
0.111110002 0.888890028 0.228960007 T T T
0.777779996 0.222220004 0.228960007 T T T
0.777779996 0.888890028 0.228960007 T T T
0.444440007 0.555559993 0.228960007 T T T
0.555559993 0.111110002 0.190799996 T T T
0.555559993 0.777779996 0.190799996 T T T
0.555559993 0.444440007 0.190799996 T T T
0.222220004 0.444440007 0.190799996 T T T
0.888890028 0.444440007 0.190799996 T T T
0.222220004 0.111110002 0.190799996 T T T
0.222220004 0.777779996 0.190799996 T T T
0.888890028 0.111110002 0.190799996 T T T
0.888890028 0.777779996 0.190799996 T T T
0.000000000 0.333330005 0.152640000 T T T
0.666670024 0.333330005 0.152640000 T T T
0.000000010 0.000000010 0.152640000 T T T
0.000000010 0.666670024 0.152640000 T T T
0.666670024 0.000000000 0.152640000 T T T
0.666670024 0.666670024 0.152640000 T T T
0.333330005 0.000000000 0.152640000 T T T
0.333330005 0.666670024 0.152640000 T T T
0.333330005 0.333330005 0.152640000 T T T
0.444440007 0.555559993 0.114480004 T T T
0.444440007 0.222220004 0.114480004 T T T
0.444440007 0.888890028 0.114480004 T T T
0.111110002 0.222220004 0.114480004 T T T
0.111110002 0.888890028 0.114480004 T T T
0.777779996 0.222220004 0.114480004 T T T
0.777779996 0.888890028 0.114480004 T T T
0.111110002 0.555559993 0.114480004 T T T
0.777779996 0.555559993 0.114480004 T T T
0.888890028 0.444440007 0.076320000 T T T
0.222220004 0.444440007 0.076320000 T T T
0.555559993 0.444440007 0.076320000 T T T
0.555559993 0.111110002 0.076320000 T T T
0.555559993 0.777779996 0.076320000 T T T
0.222220004 0.111110002 0.076320000 T T T
0.222220004 0.777779996 0.076320000 T T T
0.888890028 0.111110002 0.076320000 T T T
0.888890028 0.777779996 0.076320000 T T T
0.333330005 0.000000000 0.038160000 T T T
0.333330005 0.666670024 0.038160000 T T T
0.000000010 0.000000100 0.038160000 T T T
0.000000010 0.666670024 0.038160000 T T T
0.666670024 0.000000000 0.038160000 T T T
0.666670024 0.666670024 0.038160000 T T T
0.000000000 0.333330005 0.038160000 T T T
0.666670024 0.333330005 0.038160000 T T T
0.333330005 0.333330005 0.038160000 T T T
0.111110002 0.555559993 0.000000000 F F F
0.777779996 0.555559993 0.000000000 F F F
0.444440007 0.222220004 0.000000000 F F F
0.444440007 0.888890028 0.000000000 F F F
0.444440007 0.555559993 0.000000000 F F F
0.111110002 0.222220004 0.000000000 F F F
0.111110002 0.888890028 0.000000000 F F F
0.777779996 0.222220004 0.000000000 F F F
0.777779996 0.888890028 0.000000000 F F F
0.222220004 0.444440007 0.248040006 T T T
0.888890028 0.444440007 0.248040006 T T T
0.555559993 0.111110002 0.248040006 T T T
0.555559993 0.777779996 0.248040006 T T T
0.555559993 0.444440007 0.248040006 T T T
0.222220004 0.111110002 0.248040006 T T T
0.222220004 0.777779996 0.248040006 T T T
0.888890028 0.111110002 0.248040006 T T T
0.888890028 0.777779996 0.248040006 T T T
0.444440007 0.222220004 0.171719998 T T T
0.444440007 0.888890028 0.171719998 T T T
0.444440007 0.555559993 0.171719998 T T T
0.111110002 0.222220004 0.171719998 T T T
0.111110002 0.888890028 0.171719998 T T T
0.777779996 0.222220004 0.171719998 T T T
0.777779996 0.888890028 0.171719998 T T T
0.111110002 0.555559993 0.171719998 T T T
0.777779996 0.555559993 0.171719998 T T T
0.222220004 0.444440007 0.019080000 T T T
0.888890028 0.444440007 0.019080000 T T T
0.555559993 0.111110002 0.019080000 T T T
0.555559993 0.777779996 0.019080000 T T T
0.888890028 0.111110002 0.019080000 T T T
0.888890028 0.777779996 0.019080000 T T T
0.555559993 0.444440007 0.019080000 T T T
0.222220004 0.111110002 0.019080000 T T T
0.222220004 0.777779996 0.019080000 T T T
0.000000000 0.333330005 0.095399998 T T T
0.666670024 0.333330005 0.095399998 T T T
0.333330005 0.333330005 0.095399998 T T T
0.333330005 0.000000000 0.095399998 T T T
0.333330005 0.666670024 0.095399998 T T T
0.000000010 0.000000010 0.095399998 T T T
0.000000010 0.666670024 0.095399998 T T T
0.666670024 0.000000000 0.095399998 T T T
0.666670024 0.666670024 0.095399998 T T T
---------------------------------------------------------------------------------

INCAR
---------------------------------------------------------------------------------
SYSTEM = Ceria(111)
ENCUT=500
ISIF=2
IBRION=2
NSW=200
ISPIN=2
LWAVE=.FALSE. # change for re-runs of converged calculations
LCHARG=.FALSE.
SYMPREC=1E-8
#LVTOT=.TRUE. # use for getting the local absolute potential
LREAL=AUTO
#LAECHG=.TRUE. # use for bader analysis
ADDGRID=.TRUE.
#IDIPOL=3 # do use once the code really works
#LDIPOL=.TRUE.
#LORBIT=11 # use when DOS is needed
#NBANDS=300 # use if vasp suggests
ISMEAR=1
SIGMA=0.1
LASPH=.TRUE.
LDAU=.TRUE.
LDAUTYPE= 3
LDAUL=-1 3 #for O,Ce
LDAUU=0 5 #for O,Ce
LDAUJ=0 1 #for O,Ce
LMAXMIX=6
---------------------------------------------------------------------------------

anybody else faced the same problem? would be a shame for me if this can't fixed. whats the benefit of parallelization if I can't run with a decent number of KPOINTS?

Your behavior is not reproduced. 771 calculation run normally.
NB Large systems (>50 atoms) are safely relaxed using the Gamma 111 point.

Thank you very much for the reply. That only means that I must compile the new version in debug version and check for errors.

Another related doubt I have is this:

When for these calculations I set in the INCAR file:
NPAR=7
LPLANE=.TRUE.

then the stdlog file prints:
--------------------------------------------------------------------------
running on 84 total cores
distrk: each k-point on 84 cores, 1 groups
distr: one band on 12 cores, 7 groups
using from now: INCAR
vasp.5.3.3 18Dez12 (build Jan 10 2013 18:35:20) complex
--------------------------------------------------------------------------

however, when I add the KPAR parameter as in the INCAR file as:
NPAR=4
LPLANE=.TRUE.
KPAR=7

the stdlog file prints:
--------------------------------------------------------------------------
running on 84 total cores
distrk: each k-point on 12 cores, 7 groups
distr: one band on 3 cores, 4 groups
using from now: INCAR
vasp.5.3.3 18Dez12 (build Jan 10 2013 18:35:20) complex
--------------------------------------------------------------------------

On noticing .... in the first instance, it shows one band is distributed on 12 cores and there are 7 groups => 12x7 = 84 = 84 cores, but in the second case, though NPAR=4, it shows that one band is distributed on 3 cores and there are 4 groups => 3x4 = 12 != 84 cores.

Is it a problem with the NPAR and KPAR parameters that I have used?

Thanks again!

Dear Admin,

you are indeed correct! There were some modifications that we had to made and then recompiled vasp.5.3.3 and now it takes larger KPOINTS values as well.

Also, I found the answer to my last question. once KPAR is specified then, NPAR does the distribution only on the number of cores that work on each single KPOINT. Thats why for 84 cores using NPAR=KPAR=4 and NPAR=KPAR=7 gives a fault because of non-divisibility!

Thanks and Cheers!

I have found out that the Kpoints related problem is due to memory limitations. On going to bigger cell sizes the optimizations do start at even higher kPOINTS like 4x4x1 or 7x7x1 but they crash at the end of the first ionic step. Any idea why so much memory is required during the change in ionic steps?

check this: http://cms.mpi.univie.ac.at/vasp-forum/ ... hp?3.12143 still not fixed in vasp 5.3.3

Thanks a lot for the link JuhL
The problem described there is so similar to what I have experiences in terms of memory. I recently sent the administrators and developed, the entire details of the 5.3.3. problems that I faced and also sent them the successfully completed calculations from version 5.2.2.

As a specimen here is what I see for such a case (with 4x4x1 KPOINTS):

The INCAR :-
**************************************************************************************
SYSTEM = Ceria(111) and Pt and Water
ENCUT=500
ISIF=2
IBRION=2
NSW=200
ISPIN=2
#LWAVE=.FALSE.
#LCHARG=.FALSE.
#SYMPREC=1E-8
LVTOT=.TRUE. # use for absolute potential
LREAL=AUTO
#LAECHG=.TRUE. # use for bader analysis
ADDGRID=.TRUE.
IDIPOL=3
LDIPOL=.TRUE.
#LORBIT=11 # use when DOS is needed
ALGO=FAST
NBANDS= 600 # use higher if vasp suggests
ISMEAR=1
SIGMA=0.1
LASPH=.TRUE.
LDAU=.TRUE.
LDAUTYPE= 3
LDAUL= -1 -1 -1 3 #for H,Pt,O,Ce
LDAUU= 0 0 0 5 #for H,Pt,O,Ce
LDAUJ= 0 0 0 1 #for H,Pt,O,Ce
LMAXMIX=6
NPAR=4
#KPAR=2
#NSIM=4
#LPLANE=.TRUE.


**************************************************************************************


The standard output before the calculations crash:-
**********************************************************************************
running on 84 total cores
distrk: each k-point on 84 cores, 1 groups
distr: one band on 21 cores, 4 groups
using from now: INCAR
vasp.5.3.3 18Dez12 (build Jan 23 2013 11:42:33) complex

POSCAR found type information on POSCAR H Pt O Ce
POSCAR found : 4 types and 135 ions
scaLAPACK will be used

-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| For LVTOT=.TRUE. VASP.5.x writes the TOTAL local potential to |
| the file LOCPOT. If you want the Hartree contributions only, use |
| LVHAR=.TRUE. instead. |
| |
-----------------------------------------------------------------------------


-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| For optimal performance we recommend that you set |
| NPAR = 4 - approx SQRT( number of cores) |
| (number of cores/NPAR must be integer) |
| This setting will greatly improve the performance of VASP for DFT. |
| The default NPAR=number of cores might be grossly inefficient |
| on modern multi-core architectures or massively parallel machines. |
| Do your own testing. |
| Unfortunately you need to use the default for hybrid, GW and RPA |
| calculations. |
| |
-----------------------------------------------------------------------------

LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...
WAVECAR not read
internal ERROR RSPHER:running out of buffer 0 0
5 1 0
nonlr.F:Out of buffer RSPHER
internal ERROR RSPHER:running out of buffer 0 0
5 1 0
nonlr.F:Out of buffer RSPHER
internal ERROR RSPHER:running out of buffer 0 0
5 1 0
nonlr.F:Out of buffer RSPHER
internal ERROR RSPHER:running out of buffer 0 0
5 1 0
nonlr.F:Out of buffer RSPHER
**********************************************************************************

the error report:-
**********************************************************************************
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 53 in communicator MPI_COMM_WORLD
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
vasp 00000000004364E4 Unknown Unknown Unknown
vasp 000000000119233E Unknown Unknown Unknown
libc.so.6 0000003CD201ECDD Unknown Unknown Unknown
vasp 0000000000415C89 Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
vasp 00000000004365CC Unknown Unknown Unknown
vasp 000000000119233E Unknown Unknown Unknown
libc.so.6 0000003CD201ECDD Unknown Unknown Unknown
vasp 0000000000415C89 Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
vasp 0000000000436513 Unknown Unknown Unknown
vasp 000000000119233E Unknown Unknown Unknown
libc.so.6 0000003CD201ECDD Unknown Unknown Unknown
vasp 0000000000415C89 Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
vasp 00000000005A23F2 Unknown Unknown Unknown
vasp 000000000043662D Unknown Unknown Unknown
vasp 000000000119233E Unknown Unknown Unknown
libc.so.6 0000003CD201ECDD Unknown Unknown Unknown
vasp 0000000000415C89 Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
vasp 00000000005A23F2 Unknown Unknown Unknown
vasp 000000000043662D Unknown Unknown Unknown
vasp 000000000119233E Unknown Unknown Unknown
libc.so.6 0000003CD201ECDD Unknown Unknown Unknown
vasp 0000000000415C89 Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
libmlx4-rdmav2.so 00002AC0EBE9BFDC Unknown Unknown Unknown
libmpi.so.1 00002AC0E673D34E Unknown Unknown Unknown
libmpi.so.1 00002AC0E68FE7E7 Unknown Unknown Unknown
libmpi.so.1 00002AC0E66F7766 Unknown Unknown Unknown
libmpi.so.1 00002AC0E676F4DD Unknown Unknown Unknown
libmpi.so.1 00002AC0E67703F0 Unknown Unknown Unknown
libmpi.so.1 00002AC0E67668C6 Unknown Unknown Unknown
libmpi.so.1 00002AC0E6779311 Unknown Unknown Unknown
libmpi.so.1 00002AC0E6705DD3 Unknown Unknown Unknown
libmpi_f77.so.1 00002AC0E643FF9A Unknown Unknown Unknown
vasp 0000000000468059 Unknown Unknown Unknown
vasp 00000000005A3F3A Unknown Unknown Unknown
vasp 00000000005A1095 Unknown Unknown Unknown
vasp 000000000043662D Unknown Unknown Unknown
vasp 000000000119233E Unknown Unknown Unknown
libc.so.6 0000003CD201ECDD Unknown Unknown Unknown
vasp 0000000000415C89 Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
vasp 00000000004364AC Unknown Unknown Unknown
vasp 000000000119233E Unknown Unknown Unknown
libc.so.6 0000003CD201ECDD Unknown Unknown Unknown
vasp 0000000000415C89 Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
vasp 00000000004365BD Unknown Unknown Unknown
vasp 000000000119233E Unknown Unknown Unknown
libc.so.6 0000003CD201ECDD Unknown Unknown Unknown
vasp 0000000000415C89 Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
vasp 0000000000436469 Unknown Unknown Unknown
vasp 000000000119233E Unknown Unknown Unknown
libc.so.6 0000003CD201ECDD Unknown Unknown Unknown
vasp 0000000000415C89 Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
vasp 0000000000436547 Unknown Unknown Unknown
vasp 000000000119233E Unknown Unknown Unknown
libc.so.6 0000003CD201ECDD Unknown Unknown Unknown
vasp 0000000000415C89 Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
vasp 00000000004365AC Unknown Unknown Unknown
vasp 000000000119233E Unknown Unknown Unknown
libc.so.6 0000003CD201ECDD Unknown Unknown Unknown
vasp 0000000000415C89 Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
vasp 00000000004364BE Unknown Unknown Unknown
vasp 000000000119233E Unknown Unknown Unknown
libc.so.6 0000003E09E1ECDD Unknown Unknown Unknown
vasp 0000000000415C89 Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
vasp 000000000043659A Unknown Unknown Unknown
vasp 000000000119233E Unknown Unknown Unknown
libc.so.6 0000003CBBA1ECDD Unknown Unknown Unknown
vasp 0000000000415C89 Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
vasp 0000000000436470 Unknown Unknown Unknown
vasp 000000000119233E Unknown Unknown Unknown
libc.so.6 0000003C4A81ECDD Unknown Unknown Unknown
vasp 0000000000415C89 Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
vasp 00000000004365BD Unknown Unknown Unknown
vasp 000000000119233E Unknown Unknown Unknown
libc.so.6 0000003CBBA1ECDD Unknown Unknown Unknown
vasp 0000000000415C89 Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
vasp 00000000004364AC Unknown Unknown Unknown
vasp 000000000119233E Unknown Unknown Unknown
libc.so.6 0000003E09E1ECDD Unknown Unknown Unknown
vasp 0000000000415C89 Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
vasp 0000000000436537 Unknown Unknown Unknown
vasp 000000000119233E Unknown Unknown Unknown
libc.so.6 0000003C4A81ECDD Unknown Unknown Unknown
vasp 0000000000415C89 Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
vasp 0000000000436469 Unknown Unknown Unknown
vasp 000000000119233E Unknown Unknown Unknown
libc.so.6 0000003C4A81ECDD Unknown Unknown Unknown
vasp 0000000000415C89 Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
vasp 00000000004365C8 Unknown Unknown Unknown
vasp 000000000119233E Unknown Unknown Unknown
libc.so.6 0000003CBBA1ECDD Unknown Unknown Unknown
vasp 0000000000415C89 Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
vasp 0000000000436577 Unknown Unknown Unknown
vasp 000000000119233E Unknown Unknown Unknown
libc.so.6 0000003E09E1ECDD Unknown Unknown Unknown
vasp 0000000000415C89 Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
vasp 00000000004364D3 Unknown Unknown Unknown
vasp 000000000119233E Unknown Unknown Unknown
libc.so.6 0000003E09E1ECDD Unknown Unknown Unknown
vasp 0000000000415C89 Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
vasp 00000000004364CC Unknown Unknown Unknown
vasp 000000000119233E Unknown Unknown Unknown
libc.so.6 0000003C4A81ECDD Unknown Unknown Unknown
vasp 0000000000415C89 Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
vasp 000000000043652F Unknown Unknown Unknown
vasp 000000000119233E Unknown Unknown Unknown
libc.so.6 0000003CBBA1ECDD Unknown Unknown Unknown
vasp 0000000000415C89 Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
vasp 00000000004365E9 Unknown Unknown Unknown
vasp 000000000119233E Unknown Unknown Unknown
libc.so.6 0000003CBBA1ECDD Unknown Unknown Unknown
vasp 0000000000415C89 Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
vasp 00000000005A2401 Unknown Unknown Unknown
vasp 000000000043662D Unknown Unknown Unknown
vasp 000000000119233E Unknown Unknown Unknown
libc.so.6 0000003E09E1ECDD Unknown Unknown Unknown
vasp 0000000000415C89 Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
vasp 00000000004364BE Unknown Unknown Unknown
vasp 000000000119233E Unknown Unknown Unknown
libc.so.6 0000003C4A81ECDD Unknown Unknown Unknown
vasp 0000000000415C89 Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
vasp 00000000004365AC Unknown Unknown Unknown
vasp 000000000119233E Unknown Unknown Unknown
libc.so.6 0000003CBBA1ECDD Unknown Unknown Unknown
vasp 0000000000415C89 Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
vasp 000000000043651E Unknown Unknown Unknown
vasp 000000000119233E Unknown Unknown Unknown
libc.so.6 0000003E09E1ECDD Unknown Unknown Unknown
vasp 0000000000415C89 Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
vasp 00000000005A23F5 Unknown Unknown Unknown
vasp 000000000043662D Unknown Unknown Unknown
vasp 000000000119233E Unknown Unknown Unknown
libc.so.6 0000003C4A81ECDD Unknown Unknown Unknown
vasp 0000000000415C89 Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
libmpi.so.1 00002AD698F792B9 Unknown Unknown Unknown
libmpi.so.1 00002AD69913A7E7 Unknown Unknown Unknown
libmpi.so.1 00002AD698F33766 Unknown Unknown Unknown
libmpi.so.1 00002AD698FAB4DD Unknown Unknown Unknown
libmpi.so.1 00002AD698FAC3F0 Unknown Unknown Unknown
libmpi.so.1 00002AD698FA28C6 Unknown Unknown Unknown
libmpi.so.1 00002AD698FB5311 Unknown Unknown Unknown
libmpi.so.1 00002AD698F41DD3 Unknown Unknown Unknown
libmpi_f77.so.1 00002AD698C7BF9A Unknown Unknown Unknown
vasp 0000000000468059 Unknown Unknown Unknown
vasp 00000000005A3F3A Unknown Unknown Unknown
vasp 00000000005A1095 Unknown Unknown Unknown
vasp 000000000043662D Unknown Unknown Unknown
vasp 000000000119233E Unknown Unknown Unknown
libc.so.6 0000003E09E1ECDD Unknown Unknown Unknown
vasp 0000000000415C89 Unknown Unknown Unknown
............................
and so on ...........................
************************************************************************************
I also think you argument about the reponse to electric fields causing problems may be actually correct because when I run these calculations with 3x3x1 KPOINTS then the calculations do start but crash right at the end of the NSTEP=1 and the resulting geometry is very funny.