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
ERROR message: | abi_xpotrf, info=7 [SOLVED]
Moderator: bguster
ERROR message: | abi_xpotrf, info=7
- Attachments
-
Ba3Si6N2O12-Eu0.in- (6.86 KiB) Downloaded 301 times
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- Ba3Si6N2O12-Eu0.out
- (1018.48 KiB) Downloaded 316 times
Re: ERROR message: | abi_xpotrf, info=7 [SOLVED]
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Very soon, abinit will have a newer version of the algorithm causing this error which should then be avoided.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
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Very soon, abinit will have a newer version of the algorithm causing this error which should then be avoided.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