The infamous Cholesky factorization error is also
possible in hp.x. Here we add the exit code, the
parser and the handler for the HpBaseWorkChain.
A riorganization of the hp/parse_raw is made to
make it easier for the future implementating new
exit codes, on the same line of aiida-qe.
On the contrary of pw.x, other diagonalization
options are not available. As from experience,
this error can come in magnetic system due to
numerical noise on parallel diagonalization. As such,
the implemented handler will set the diagonalization
flag to do that in serial, in order to avoid such noise.
This approach worked in many cases in my personal
experience, and it's the best we have at the moment.
bastonero
commented
1 year ago
The infamous Cholesky factorization error is also possible in
hp.x. Here we add the exit code, the parser and the handler for theHpBaseWorkChain. A riorganization of thehp/parse_rawis made to make it easier for the future implementating new exit codes, on the same line of aiida-qe.On the contrary of
pw.x, other diagonalization options are not available. As from experience, this error can come in magnetic system due to numerical noise on parallel diagonalization. As such, the implemented handler will set the diagonalization flag to do that in serial, in order to avoid such noise. This approach worked in many cases in my personal experience, and it's the best we have at the moment.