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Output error with variable spin and Methfessel-Paxton smearing #336

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davidbowler opened this issue Feb 27, 2024 · 0 comments
Open

Output error with variable spin and Methfessel-Paxton smearing #336

davidbowler opened this issue Feb 27, 2024 · 0 comments
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area: main-source Relating to the src/ directory (main Conquest source code) improves: stability Fix or enhance issues with stability or robustness priority: minor time: hours type: bug

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@davidbowler
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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.

lowEf(:) = minval(eig(lband,:,:))
call occupy(occ, eig, lowEf, electrons, nbands, nkp)
lowElec = spin_factor * sum(electrons(:))
! check if we indeed have a good lower bound
if ((electrons_total - lowElec) < two) then
if (inode == ionode) write (io_lun, 8) lowElec, NElec_less

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 davidbowler added area: main-source Relating to the src/ directory (main Conquest source code) improves: stability Fix or enhance issues with stability or robustness priority: minor time: hours type: bug labels Feb 27, 2024
@davidbowler davidbowler self-assigned this Feb 27, 2024
@davidbowler davidbowler changed the title Output error with variable spin Output error with variable spin and Methfessel-Paxton smearing Feb 27, 2024
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Labels
area: main-source Relating to the src/ directory (main Conquest source code) improves: stability Fix or enhance issues with stability or robustness priority: minor time: hours type: bug
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