[Pw_forum] Problem with the Band Structure Calculation

Paolo Giannozzi giannozz at democritos.it
Thu Mar 5 18:20:08 CET 2009

潘登 wrote:

> Any comment about my input of this system?

>      occupations= 'tetrahedra'

tetrahedra should be used if you want to calculate the DOS.
Forces calculated with tetrahedra are not very accurate
(i.e. they are not exactly equal to the derivative of
the energy)

>      diagonalization = 'cg'

Davidson is usually faster

> With these inputs I could not get the same band structure 
> as the paper did

then look more carefully at your data and at your output.
Note that k-points are by default given in units of 2pi/a
(I mean: for all cartesian components, including the c axis)

Paolo Giannozzi, Democritos and University of Udine, Italy

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