[Pw_forum] q2r.x

[Paolo Giannozzi]

On Thursday 14 August 2003 10:47, Vasse chis wrote:

> Could somebody tell me if one have made phonon calculations on a
> not-generated Monkhorst-Pack grid

what is a "not-generated" Monkhorst-Pack grid ?!?

> how the points of the grid could be inserted in the q2r.x input file.
> thus, instead of nr1=#,nr2=#,nr3=#, if one could insert a list of k-points?

if your "not-generated" grid corresponds to a "generated" (?)
Monkhorst-Pack grid of given nr1, nr2, nr3, you can specify
nr1, nr2, nr3, and give a list of dynamical matrices, the one for
k=0 first, those for other k-vectors - only those in the irreducible
Brillouin Zone - following in any order.

Paolo

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Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
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