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shankar1729 / jdftx

JDFTx: software for joint density functional theory
http://jdftx.org
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'Coulomb truncation embedding center is not invariant under symmetries. ' in H2 calculate #360

Open qingyawang opened 1 month ago

qingyawang commented 1 month ago

Dear Shankar,

When I calculate the energy of an isolated H2 molecule, I encounter the problem “Coulomb truncation embedding center is not invariant under symmetries.” for some reason. I don't know why. The same setup doesn't have this problem when calculating CO and H2O molecules. I have provided my detailed input and output files in the attachment. Could you please provide some suggestions.

Thanks for your time!

Best, Yaqing Wang

h2.zip

shankar1729 commented 1 month ago

There's a symmetry in H2: inverting about center of molecule, which is not present in the other cases. Set the coulomb embedding center to the midpoint of the H2 molecule so as to not break the symmetry.