[Thermo_pw-forum] example04

[Mahmoud Payami Shabestari]

Dear Prof. Dal Corso,



Hi.
I would like to express my BEST WISHES for you and your family in this NEW 
YEAR 2023.


By the way, I have tried to apply example04 (phonon dispersion of Si) on 
hexagonal Zr.

I have obtained the uploaded ps files of dispersion for different sets of 
{(nq1=nq2, nq3)}= {(2,2), (4,3), (6,4), (8,5)} to check the convergency.



https://drive.google.com/drive/folders/1O14sgIRqsJsa1105p-WmhCcTxindljFl



The proportion of nq1:nq3 is determined by the ratio |b3|/|b1| of the 
reciprocal space Bravais lattice. For the first three sets I do not see 
something strange, but for (8,5) I see lots of oscillations modulated on the 
dispersion curve.

My experience says that it originates from fitting a "high-order polynomial" 
to a small number of data points(?!). May I get better curves if I reduce 
the "128 128 128" values in thermo_control?

Please give me an advice on the uploaded results.



Best regards,

Mahmoud Payami

NSTRI, AEOI, Tehran, Iran

Email: mpayami at aeoi.org.ir

Phone: +98 (0)21 82066504

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