TWO_FERMI_ENERGIES

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TWO_FERMI_ENERGIES

Postby davide.tiana » Wed Nov 18, 2015 1:50 pm

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
Laboratory of molecular simulation
EPFL, Switzerland
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Re: TWO_FERMI_ENERGIES

Postby Davide Sangalli » Mon Nov 23, 2015 5:51 pm

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
Code: Select all
 ef_=0.


Hope it helps.

Best,
D.
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
http://www.ism.cnr.it/en/davide-sangalli-cv/
http://www.max-centre.eu/
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