Additional workflow step to check a non-magnetic state energy

[blokhin]

@ansobolev since we have assured that our workflows are smart enough to drive CRYSTAL into a reasonable magnetic state, we do not need to iterate over all the possible spin states and check them 👍 However as you have suggested a simple check of a non-magnetic state against a magnetic state would not harm.

[ansobolev]

Tha has to be done in mpds-aiida, check if we have a high-spin state, and if yes, then turn off guess_spinlock in th next calculation to get non-magnetic energy

[blokhin]

@ansobolev this is actually the SPIN keyword in the DFT input part. I think it can be skipped given there are no d-electrons to save computing resources. Sometimes however it was reported to improve convergence even for the non-magnetic systems.

[ansobolev]

Well, usually for consistency people are doing spin-polarized calculations even when there is no spin involved (see, for instance, DeltaCodesDFT project)

[blokhin]

@akvatol please, let's revisit that as soon as we have time.