[Pw_forum] Format of dynamical matrices

Stefano de Gironcoli degironc at sissa.it
Fri May 8 21:47:03 CEST 2009


Cristian Degli Esposti Boschi wrote:
> (1) After the line "Dynamical Matrix in cartesian axes"
> and the q-value (0 0 0 in my cases) I see a block
> of 3 rows and 6 columns for each possible choice of say (n,m)
> where n and m label the atoms. What do the entries of
> the rows and columns represent? It seems that the second
> element of every entry is always 0...
>   
it'n not a 3x6 matrix but a 3x3 complx matrix of second order 
derivatives w.r.t. atomic dispacements

> (2) After the line "Diagonalizing the dynamical matrix" and
> the q-value, enclosed in two lines of ***** I see the dynamical
> matrix expressed as eigenvalues/eigenvectors.
> Are the components of the latter expressed (for every atom) in real 
> space? Again what are the zeroes after each component?
>
>   
the eigenvector are 3Nat dimesional complex vectors. one line per atom...

HTH
stefano


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