HF problem

Message

marsoner · #1 Post by **marsoner** » Wed May 22, 2013 9:50 am

Hello,

I am trying to perform HF calculations using VASP.

I have been following the procedure as explained in the VASP online handbook, but am constantly getting the error message:

forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
vasp_NGfull_mkl_o 000000000059DCBF Unknown Unknown Unknown
vasp_NGfull_mkl_o 000000000059CF32 Unknown Unknown Unknown
vasp_NGfull_mkl_o 0000000000597D57 Unknown Unknown Unknown
vasp_NGfull_mkl_o 00000000006A473A Unknown Unknown Unknown
vasp_NGfull_mkl_o 00000000006A3DAE Unknown Unknown Unknown
vasp_NGfull_mkl_o 000000000041ECDA Unknown Unknown Unknown
vasp_NGfull_mkl_o 000000000040490C Unknown Unknown Unknown
libc.so.6 000000351E01ECDD Unknown Unknown Unknown
vasp_NGfull_mkl_o 0000000000404809 Unknown Unknown Unknown

I have tried runnung different versions of VASP (5.2.12 and 5.3.3), running on different systems (the program has been compiled independently) and with different input systems, but without suscess...

I have also tried both PAW and PAW_PBE potentials.

My INCAR is:
ISTART =0 ; ICHARG=2
ENCUT = 520
PREC = High
ISMEAR = -5
LREAL = Auto
NELM = 500
MAXMIX = 80
#HF
LHFCALC = .TRUE. ; AEXX = 1.0 ; ALDAC = 0.0 ; AGGAC = 0
ALGO = D ; TIME = 0.4
PRECFOCK= N

Can anyone help?

lumacido · #2 Post by **lumacido** » Wed May 22, 2013 1:17 pm

It could be becouse lack of memory,
how big is your system?
how much memory are you asking for?

Try increasing the memory or set NPAR=1.
<span class='smallblacktext'>[ Edited Wed May 22 2013, 01:18PM ]</span>

marsoner · #3 Post by **marsoner** » Fri May 24, 2013 4:38 pm

Thank you for the answer.

I have tried what you suggested but was unsuccessful. It has been suggested to me that this might be connected with the size of fixed arrays who's size is set during compilation.

I will see if it is solvable in this way.