ABINIT Discussion Forums

Hello all,

I'm running cRPA calculation. If the SCF ground state is non-magnetic (nspinor=1, nspden=1, nsppol=1), everything is fine.
However, when I use spin-polarized (nspinor=1, nspden=2, nsppol=2) calculation, I always got error message:

ug for (band, ik_ibz, spin): 11 1 2 is not stored in memory!

looks like a MPI problem. If I use a serial run, the problem is gone.

Any suggestion about how to solve the problem?

Thanks!
pipidog

Hello,

Please post your complete input file and precise the version of ABINIT you are using.

Best regards
Bernard

Hello Bernard,

To reproduce the error is easy (abinit 8.2.2).
Just add the following input variables in the tutorial file tucrpa_2.in (example of SrVO3):
nspinor 1
nspden 2
nsppol 2
spinat
0 0 0
0 0 0
0 0 0
0 0 0
0 0 0

Apparently it won't change anything of the but just allow spin up and down to polarize (although the magnetic
moments remain 0 here !). Then in the cRPA calculation (dataset 4 in the tutorial file, optdriver 4) will always
report error:

--- !ERROR
src_file: m_wfd.F90
src_line: 1785
mpi_rank: 8
message: |
ug for (band, ik_ibz, spin): 21 5 1 is not stored in memory!
...

I also tested other systems and the problem is the same. nspden=2 and nsppol=2 will always trigger error like this.
However, serial calculation (i.e. only use single cpu) works fine. So I believe it a MPI issue. Any suggestion?

Shu-Ting Pi
UC Davis

Dear Shu-Ting,

It is indeed a reported bug, I will be corrected in the next version.
Thanks a lot for outlining it !
Best regards
Bernard

Dear Users,

I also met this problem in 9.2.1 version.
Is this still an issue?

Regards,
Andy