Dear Shuham,
After modifying maxter from 100 to 300, you should recompile ph.x (type
make in folder PHonon/PH) as I can see the loop stopped after 100
iterations. Adding to those comments from Dr. Mattioli and Dr. Wolf, you
may want to reduce 'alpha_mix' to get better convergence.
H.T.H
Duc-Long Nguyen
Graduate student,
TIGP, Academia Sinica, Taiwan
On 10/04/2018 11:42 PM, Shubham Tyagi wrote:
Respected Sir/Ma'am
I am Shubham Tyagi. I m currently pursuing masters in
science(Physics) from IIT Jodhpur, India.
I have taken DFT as my topic for my second-year project. Now I am
facing some difficulties regarding that. The difficulty is summed as:
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?
The required files are attached
On Thu, Oct 4, 2018 at 1:57 PM Giuseppe Mattioli
<giuseppe.matti...@ism.cnr.it <mailto:giuseppe.matti...@ism.cnr.it>>
wrote:
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 <shubhamtyagi...@gmail.com
<mailto:shubhamtyagi...@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
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.matti...@ism.cnr.it
<mailto:giuseppe.matti...@ism.cnr.it>>
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