[QE-users] NON CONVERGENCE OF PHONON CALCULATION DUE TO LIMITED NUMBER OF ITERATIONSR

[Giuseppe Mattioli]

Dear Colleague

First of all please sign your posts to this forum with name and  
scientific affiliation.

It's impossible to help you if you do not provide any detail of your  
calculation. pw.x and ph.x input files are necessary to check if one  
(among many) critical parameter is likely responsible for your  
convergence difficulties. This does not imply, of course, that ALL  
convergence difficulties can be overcome...
HTH
Giuseppe

Shubham Tyagi <shubhamtyagi145 at gmail.com> ha scritto:

> Respected Sir/Ma'am
> I was doing phonon calculation for a supercell and I encountered with a
> problem that the calculations did not converge as the maximum iteration was
> till 100 only.
> I tried changing the maxter from 100 to 300 but all in vain. This all was
> for phonon calculation. So can you provide me with some way to increase the
> number of iterations for phonon calculation?



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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E-mail: <giuseppe.mattioli at ism.cnr.it>