! 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!
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!