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PwBaseWorkChain
: Add report on disabling bands sanity check
#629
Conversation
Just thinking of a potential downside of this: since for the high-throughput work, not explicitly setting the |
If this is true, then I'm a little worried about all the paramiko-related error messages due to the connectivity issues we're experiencing connecting with piz daint. Some of the more problematic |
Fair point. At some point we will need to think of "archiving" nodes that can either clean the database content, like logs, or even store them in compressed more efficient form. |
Aren't you using And once you determine it's an insulator, I would suggest to set occupations to To further reduce the messages one could think not to print the message if # bands != # electrons (times spin degeneracy where appropriate, one needs to consider nspin == 1, 2, 4), i.e. after if the # bands has already been explicitly increased |
That is not trivial though, because you will need to introduce a threshold above which a material is considered and insulator and then potentially some functionality to prevent this automatic change of treating the system. I am not convinced the base workchain should automatically do these changes. |
What I'm saying is indeed that it's the outer caller, after a reconnaissance SCF, can decide to set |
Ok perfect, I think we agree then. It is to the caller to suppress this warning by updating the parameters accordingly if they know what they're doing. Would this be ok to merge for you then @giovannipizzi ? |
Sure! I approved |
Fixes #628
When the
PwCalculation
finishes with exit code0
, thePwBaseWorkChain
still executes a sanity check to make sure the highest energy band is not occupied, which is an indication that the calculation was run with insufficient bands in case the input structure is metallic. If the user is running an insulator, however, the check is still performed unless theoccupations
input of theSYSTEM
namelist is specifically set to'fixed'
. Since this is also the default value ofpw.x
, it might be confusing to users that the number of bands is increased.Here we add a message to the report logs to explain this to the user in case the
SYSTEM.occupations
input is not specified, along with a recommendation that the check can be disabled when the input is specifically set to'fixed'
.