Comment 2 for bug 1834949

Could you try this:

In the source code Src/m_new_dm.F90

Please comment out these lines (@ line 340).

I.e. change so it looks like this:

! else if ( mix_scf_first ) then
! mix_scf_first = .false.

now recompile and try again.

It would be really helpful if you could provide an output for two calculations starting from the same DM:
1) without the above change
2) with the above change

Please note that this would only be helpful if you ensure that they start from exactly the same DM file. Thanks!