[Pw_forum] Fourier interpolation for DFPT

[Krishnendu Mukherjee]

Dear experts,

 I am interested in calculating the phonon calculation of bcc iron ferrite.
I am following the article titled "Thermoelastic properties of alpha-iron
from first-principles" authored by Daniele Dragoni, Davide Ceresoli and
Nicola Marzari, published in PRB 91, 104105. In that article it is
mentioned that,

"Phonon calculations were carried out for each deformation within DFPT. The
dynamical matrix and its eigenvalues are calculated on an 4x4x4 mesh of
special points in the BZ and Fourier-interpolated on an extended 21x21x21
grid for integration of thermodynamic quantities."

 Now I gave the nq1=4, nq2=4, nq3=4 at fe.ph.in according to the values
mentioned in the article.

 But I do not know the parameter for which I have to set the values
21x21x21. Can you kindly let me know the parameter where I have to put the
values to set the Fourier-interpolation extension grid for integration of
thermodynamic quantities.

Thanking you,
Yours sincerely,
Krishnendu

-- 
Dr. Krishnendu Mukherjee,

Principal Scientist,
CSIR-NML,
Jamshedpur.
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