My Community

Dear Admin,

I got this error and I don't understand the cause of it. I tried to find the meaning from VaspWIKI Error but it is not listed.
This is my INCAR file.

ICHARG = 2
IBRION = 2
NSW = 300
ISIF = 2
LREAL = Auto
LVTOT = .TRUE.
LELF = .TRUE.
LCHARG = .TRUE.
ISMEAR = 0
SIGMA = 0.01
LVHAR = .TRUE.
NELECT = 1856

I tried to post my POSCAR together here but it is too big. It contains 416 atoms with lattice vector a,b,c: 18, 20, 18 Angstrom

Did I do wrong somewhere? Or maybe I compile VASP wrongly?
I already compile VASP for three times and there is no error.

Thank you

Which k-points set have you used?
I started your POSCAR with Gamma
and it is running safely.

Dear Admin,
I still couldn't run the calculation using VASP 5.3.. gamma version.
I think it is because of my compiler.
I tried again but now I used VASP 5.4, vasp gamma. I increase from supercell 2x2x2 to 3x3x3.

Failed but they give me different error now. (I couldn't attach the error here..admin says it is not allowed.)
I also tried by using my friend's compiler but still failed. Usually my friend succeed whenever he calculate different material. But for my material, he received the same error as me.
The error occurred after entering main loop. It says
"Fatal error in PMPI_Group_incl: Invalid rank, error stack:
PMPI_Group_incl(185).............: MPI_Group_incl(group=0x88000005, n=50, ranks=0x9908c80, new_group=0x7fff05fe2ba8) failed
MPIR_Group_check_valid_ranks(253): Invalid rank in rank array at index 5; value is -26066688 but must be in the range 0 to 49.

What's wrong with the compiler?
I am using the same INCAR file. I just change the number of NELECT and SIGMA = 0.2.

Thank you.

Hi aina2412,

it looks like the MPI-implememntation is causing that. Maybe it's time time to hit us with some more details like
- compiler and version
- mpi and version
- which VASP
- which OS
?

Thanks

alex

Oh, my k-points is
Monkhorst
1 1 1
0 0 0

Dear Alex,

We use intel fortran as the compiler, mpiifort, VASP 5.4 and redhat OS.
Is it sufficient ?

Regards,
Aina