[Pw_forum] Problem with the Band Structure Calculation
giannozz at democritos.it
Thu Mar 5 18:20:08 CET 2009
> 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
> 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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