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Output error with variable spin and Methfessel-Paxton smearing

Open davidbowler opened this issue 1 year ago • 0 comments

When the spin is not fixed (Spin.FixSpin F) then during findFermi_varspin in DiagModule.f90 when using Methfessel-Paxton smearing, a warning message can be written if the number of electrons is more than 10 electrons away from the target which uses the wrong format statement.

https://github.com/OrderN/CONQUEST-release/blob/6bf8f4a8c20fd4fa8f1c7baeb8a6b1f23a6d2408/src/DiagModule.f90#L2726-L2731

This should be easy to fix: it gives an alarming message (e.g. Fermi level is 1547.66031 and then Fermi level is 10.00000 where it is indicating the number of electrons and parameter Diag.NElecLess not the Fermi level!)

davidbowler avatar Feb 27 '24 14:02 davidbowler