[Pw_forum] occupations

sasha ackollias at gmail.com
Thu May 31 04:50:15 CEST 2007


Greetings,
	For LDA+U pwscf, for system such a FeO, prints out the occupations as,

  occupations
 0.200  0.000  0.000  0.000  0.000
 0.000  0.200  0.000  0.000  0.000
 0.000  0.000  0.200  0.000  0.000
 0.000  0.000  0.000  0.200  0.000
 0.000  0.000  0.000  0.000  0.200

These are obviously the orbital occupations of the Hubbard matrix.  I'm
interested in using the final occupations obtained in a PWSCF
calculation as initial guess occupations in a full potential code. What
convention is used for these printed occupations i.e. cubic or spherical
harmonic and are what is the exact ordering of the occupations? i.e.,

yz          zx          xy        x2-y2       3z2-1

Thanks in advance of the any information

Sasha




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