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!)
When the spin is not fixed (
Spin.FixSpin F) then duringfindFermi_varspininDiagModule.f90when 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.CONQUEST-release/src/DiagModule.f90
Lines 2726 to 2731 in 6bf8f4a
This should be easy to fix: it gives an alarming message (e.g.
Fermi level is 1547.66031and thenFermi level is 10.00000where it is indicating the number of electrons and parameterDiag.NElecLessnot the Fermi level!)