[Pw_forum] Phonon calculation for Zr

[Krishnendu Mukherjee]

Dear Experts,

 I am interested in phonon calculation for Zr. I found the following useful
post in the QE-forum (please see below).

 Can you please let me know where to put the values for nr1, nr2 and nr3. I
mean is it to be put in scf.in, ph.in or q2r.in?

 And also if possible please let me know what does nr represents?

Thanking you,
Yours sincerely,
Krishnendu

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[Pw_forum] Bug in ph.x sometimes occur in hexagonal phases *Uri
Argaman* argamanu
at post.bgu.ac.il
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*Thu Aug 27 12:56:57 CEST 2015*

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------------------------------

Thank you Andrea
I think the phonon calculated with 13 dynamical matrices is wrong because
when I calculate the anisotropic coefficients of thermal expansion in
zirconium I do PW calculations as well as phonon calculations in several
lattice parameters. In some of them (not in all of them), QE calculate 13
dynamical matrices and in the other 12. When I use this data to calculate
the anisotropic coefficient of thermal expansion I got very strange results
that do not agree with some publications which also calculate it from DFT.
I do not know what is the problem. Maybe there is some problem in q2r.x.
Using nr1=30, nr2=30, nr3=48 indeed solve the problem. In addition,
different ecut and ecutrho also solve the problem.
I now calculate the coefficient of anisotropic thermal expansion in
zirconium again with ecut=50 and ecutrho=250. These calculations always
produce 12 dynamical matrices. These calculations takes a few days on my
machines. When I will get the results I will report if it makes any
difference.
Uri Argaman
Ben-Gurion University
Israel



-- 
Dr. Krishnendu Mukherjee,

Principal Scientist,
CSIR-NML,
Jamshedpur.
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