ABINIT Discussion Forums

Dear ABINIT developers,

I meet the following error message when doing structure relaxation.
------------------------------------
--- !ERROR
message: |
abi_xpotrf, info=7
src_file: abi_xorthonormalize.f90
src_line: 106
...
-------------------------------------
I googled this error but still have no idea of what is happening. The convergence of each ionic steps and electronic steps look fine. I am really confused about why this error shows up.

Attached are the input and log files of this calculation.

Thanks,
Ben

Hi,

You encountered a --too-- usual error in abinit when running in parallel. At the moment, there is no fix except changing by hand npband/bandpp/npfft instead of using autoparal.
Very soon, abinit will have a newer version of the algorithm causing this error which should then be avoided.

Cheers