My Community

I encountered the Segmentation fault problem with static calculation. The error is shown as " Caught signal 11 (Segmentation fault: address not mapped to object at address..."
There is no problem with relaxation calculation. There is also no problem if I replace Na with other elements, such as K or Cs.

Could you please help me to solve the problem? Thank you.

Sincerely,
Ling-Fang Lin

The POSCAR and INCAR are attached below.
Generated by VASPKIT code
1.000000
6.6117786360353747 0.0000000000000000 0.0000000000000000
0.0000000000000000 10.3942530228939098 0.0000000000000000
0.0000000000000000 0.0000000000000000 10.5534586666413155
Na Fe S
12 8 16
Direct
0.5804339624852901 0.2500000000000000 0.7635766568301784 Na1
0.4195660375147099 0.7500000000000000 0.2364233431698216 Na2
0.9195660375147099 0.7500000000000000 0.2635766568301783 Na3
0.0804339624852901 0.2500000000000000 0.7364233431698216 Na4
0.5439634256848570 0.4152089143046295 0.1409442201859859 Na5
0.4560365743151430 0.5847910856953705 0.8590557798140142 Na6
0.9560365743151430 0.5847910856953705 0.6409442201859858 Na7
0.0439634256848569 0.4152089143046295 0.3590557798140141 Na8
0.4560365743151430 0.9152089143046295 0.8590557798140142 Na9
0.5439634256848570 0.0847910856953705 0.1409442201859859 Na10
0.0439634256848569 0.0847910856953705 0.3590557798140141 Na11
0.9560365743151430 0.9152089143046295 0.6409442201859858 Na12
0.5471127946581615 0.3779629944317491 0.4685849875633352 Fe1
0.4528872053418385 0.6220370055682509 0.5314150124366648 Fe2
0.9528872053418385 0.6220370055682509 0.9685849875633352 Fe3
0.0471127946581615 0.3779629944317491 0.0314150124366648 Fe4
0.4528872053418385 0.8779629944317491 0.5314150124366648 Fe5
0.5471127946581615 0.1220370055682509 0.4685849875633352 Fe6
0.0471127946581615 0.1220370055682509 0.0314150124366648 Fe7
0.9528872053418385 0.8779629944317491 0.9685849875633352 Fe8
0.6661575578588256 0.5545291064157470 0.3759951863702767 S1
0.3338424421411744 0.4454708935842530 0.6240048136297234 S2
0.8338424421411744 0.4454708935842530 0.8759951863702766 S3
0.1661575578588255 0.5545291064157470 0.1240048136297233 S4
0.3338424421411744 0.0545291064157469 0.6240048136297234 S5
0.6661575578588256 0.9454708935842530 0.3759951863702767 S6
0.1661575578588255 0.9454708935842530 0.1240048136297233 S7
0.8338424421411744 0.0545291064157469 0.8759951863702766 S8
0.8008395633451619 0.2500000000000000 0.5380447874790604 S9
0.1991604366548381 0.7500000000000000 0.4619552125209396 S10
0.6991604366548381 0.7500000000000000 0.0380447874790604 S11
0.3008395633451619 0.2500000000000000 0.9619552125209396 S12
0.8776833541482084 0.2500000000000000 0.1637537183881964 S13
0.1223166458517916 0.7500000000000000 0.8362462816118036 S14
0.6223166458517916 0.7500000000000000 0.6637537183881964 S15
0.3776833541482083 0.2500000000000000 0.3362462816118036 S16

SYSTEM = New Structure
ISTART = 0
ICHARG = 2
ISMEAR = -5
#SIGMA = 0.05
ENCUT = 700
LWAVE = .F.
LREAL = Auto
ISPIN = 2
MAGMOM =12*0 5 -5 -5 5 5 -5 -5 5 16*0
PREC = Accurate
LORBIT = 11
GGA = PE
LMAXMIX=4
NEDOS=3000

EDIFF = 1E-5
#EDIFFG = -0.01
#ISIF = 3
#IBRION = 2
#NSW = 60
#POTIM = 0.2
#ISYM = 0

#LASPH = .TRUE.
#LDAU = .TRUE.
#LDAUTYPE = 2
#LDAUL =-1 2 -1
#LDAUU =0 1.4 0
#LDAUJ =0 0.4 0

KSPACING=0.2

Dear ling-fang_lin1,

Thank you for your question.

Could you please provide all relevant input and output files for your calculation according to the forum guidelines?

Best wishes,
Alexey

Hi Alexey,

Thanks for reply. Here I attached all relevant input and output files.
Looking forward to your reply.

Sincerely,
Ling-Fang Lin

Thank you for providing the files.

I am a bit puzzled by the lines I find in your output:
in display.log

vasp.6.4.2 20Jul23 (build Dec 06 2023 12:06:55) complex

in error2853078.log

/nfs/home/llin20/app/vasp5.4/vasp.5.4.4.pl2/bin/vasp_std()

In which version of VASP do you encounter this issue? What compilers and libraries are you using?

Sorry for the confusion. I previously attached the unmatch errorlog file. Yes, I tried vasp 5.4 and 6.4. Both of them have the same issue.

I used intel compiler.

So far, I am not able to reproduce this issue with VASP 6.4.2.
This issue could be related to the stack size limit. Could you run the following command before executing the calculation?

ulimit -s unlimited

Do you only get this problem if you use Na atoms?

Yes, this problem only happened when I calculate Na.
The problem solved after use the command "ulimit -s unlimited"!!!
Thank you so much!