[gpaw-users] Funny electronic band structure

[Darío Fdez-Pello Lois]

Dear all,

My question is related to the calculation of the electronic band structure
of molybdenum, which I was successfully able to reproduce both using a full
potential code (ELK) and a plane wave one (Quantum Espesso). Unfortunately,
the same doesn't happen when I use GPAW (with PW mode) resulting a quite
different structure.
Here are the relevant (I guess) lines, of course the obligatory parameter's
convergence were peviouslly done:

[ ... ]
mo=BodyCenteredCubic(size(N,N,N),symbol='Mo',latticeconstant=a)
mo.calc = GPAW(mode=PW(ecut),
      xc='PBE',
      kpts={'size'(k,k,k),'gamma': True},
      setups={'Mo': '6'},
      occupations=MethfesselPaxton(0.01),
      mixer=Mixer(0.1, 1, 100),
      txt='bulk.txt')
[ ... ]

thereafter I run the band structure script similar to the one given in the
tutorial (with obvious changes: bcc instead of fcc, etc.)

I am very confused at this point and I hope some of you would kindly give
me some insight.

Best,

  Darío.
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