[gpaw-users] Wigner-Seitz LDOS problem

[Toma Susi]

Dear all,

Is the Wigner-Seitz LDOS projection code still broken? Miguel Caro reported an issue already in 2013, and it appears to me this was not addressed:
https://listserv.fysik.dtu.dk/pipermail/gpaw-users/2013-October/002434.html <https://listserv.fysik.dtu.dk/pipermail/gpaw-users/2013-October/002434.html>

However, just commenting out the assert statement and modifying the form of P_p in dos.py does not seem to lead to a working projection for me, leading to a broadcast error:

Traceback (most recent call last):
  File "pdos.py", line 7, in <module>
    energySi, pdosSi = calc.get_wigner_seitz_ldos(1, spin=0, npts=201, width=0.1)
  File "/usr/local/lib/python2.7/site-packages/gpaw/aseinterface.py", line 361, in get_wigner_seitz_ldos
    energies, weights = raw_wignerseitz_LDOS(self, a, spin)
  File "/usr/local/lib/python2.7/site-packages/gpaw/utilities/dos.py", line 298, in raw_wignerseitz_LDOS
    np.where(atom_index == a, psit_G, 0.0))**2)
ValueError: operands could not be broadcast together with shapes (16,16,63) (3514,) () 

where (16,16,63) is my gpts mesh, not sure what the 3514 is about (there are 2025 irreducible k-points and the calculation has spin-polarization and unoccupied states).

Any ideas?

Dr. Toma Susi
Principal investigator
FWF Project HeQuCoG
University of Vienna, Austria
http://mostlyphysics.net <http://mostlyphysics.net/>

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