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 ------------------------------------------------------------ ------------------------------------------------------------------- [Pw_forum] Bug in ph.x sometimes occur in hexagonal phases *Uri Argaman* argamanu at post.bgu.ac.il <pw_forum%40pwscf.org?Subject=Re:%20%5BPw_forum%5D%20Bug%20in%20ph.x%20sometimes%20occur%20in%20hexagonal%20phases&In-Reply-To=%3CCA%2B6Rk3xVk4TsRhe9RSNxUFRS2huAP_w6fbUDWFh6cmkm7bqt6w%40mail.gmail.com%3E> *Thu Aug 27 12:56:57 CEST 2015* - Previous message: [Pw_forum] Bug in ph.x sometimes occur in hexagonal phases <http://qe-forge.org/pipermail/pw_forum/2015-August/107726.html> - Next message: [Pw_forum] XSpectra and US or PAW pseudos? <http://qe-forge.org/pipermail/pw_forum/2015-August/107732.html> - *Messages sorted by:* [ date ] <http://qe-forge.org/pipermail/pw_forum/2015-August/date.html#107729> [ thread ] <http://qe-forge.org/pipermail/pw_forum/2015-August/thread.html#107729> [ subject ] <http://qe-forge.org/pipermail/pw_forum/2015-August/subject.html#107729> [ author ] <http://qe-forge.org/pipermail/pw_forum/2015-August/author.html#107729> ------------------------------ 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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