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TWO_FERMI_ENERGIES
Posted: Wed Nov 18, 2015 1:50 pm
by davide.tiana
Dear yamboers
I've just found that yambo can't be run usign the pw tot_magnetization tag.
I know it is not a big issue, I can rerun a scf without it (playing and checking with starting_magnetization)
I was curious on understanding why this is a problem and if it could be eventually overcome/ removed
Cheers
Davide
Re: TWO_FERMI_ENERGIES
Posted: Mon Nov 23, 2015 5:51 pm
by Davide Sangalli
Dear Davide,
the reason is that pwscf defines two different Fermi levels.
In coding yambo we never thought about this option.
Not sure if this would really be a problem for yambo.
You may try to comment the error message and see what happens.
No idea if it will work.
Open the file interfaces/p2y/qexml_v4.0.F, look for the lines
Code: Select all
IF ( two_ef_ .and. found ) THEN
CALL errore('qexml_read_bands_info',&
& ' TWO_FERMI_ENERGIES=.true. Action: run pwscf without fixed_magnetization.',1)
ELSE
CALL iotk_scan_dat( iunit, "FERMI_ENERGY", ef_, IERR=ierr )
IF (ierr/=0) RETURN
ENDIF
and just replace them with
Hope it helps.
Best,
D.
Re: TWO_FERMI_ENERGIES
Posted: Fri Apr 12, 2024 3:58 pm
by lyzhao
Dear Davide Sangalli,
I am sorry to renew this post, but I am confused by yb5.1.x and yb5.2.x.
For QE_PWSCF calculation with (for example)
tot_charge=0
nspin=2
tot_magnetization=1
for spin polarization, p2y of yb5.1.x works fine, but p2y of yb5.2.x stops with the following error triggered by the new file (qexsd_p2y.F).
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine qexsd_read_band_structure (1):
two_fermi_energis. Action: run pwscf without fixed_magnetization.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
So, I want to make sure whether the yb support the PWSCF results with fixed_magnetization.
Best, regards.
Re: TWO_FERMI_ENERGIES
Posted: Sun Apr 14, 2024 3:57 pm
by Davide Sangalli
Dear Youzhao Lan,
nothing changed in the p2y implementation between y5.1 and y5.2
I suppose the different behavior is not triggered by the p2y version, but by something else.
Anyway, p2y interface is implemented for the case with "starting_magnetization", not with "fixed_magnetization"
Best,
D.