[QE-users] maxster increasing for phonon convergence

[a.esmaeili at urmia.ac.ir]

​Dear Abiodun Odusanya,
Many thenks for your response. I reduced alpha_mix(1) and increased nmix_ph.
However, It is question for me why changing maxter does not control the maximum number of iterations!

Asghar

On Mon, 05 Tir 1402 11:43 PM, Abiodun Odusanya <aaodusanya at aggies.ncat.edu> wrote:
> 
Hi,

> 
Try reducing alpha_mix(1) to 0.1 and increase nmix_ph to 8, that should solve the problem if your structure is well relaxed.
> 
> 
Abiodun Odusanya
> 
> Graduate Assistant of Mechanical Engineering
> 
> North Carolina A & T State University
> 
> 1601 East Market Street
> 
> Greensboro, NC 27411


> 
On Mon, Jun 26, 2023, 3:42 PM Esmaeili via users <users at lists.quantum-espresso.org> wrote:
> 
> 
​Dear developers,
I'm using qe-7.1. To obtain convergence using pH.x, I increased maxster in phonon/PH/phcom.f90 from 100 to 250 but the run is also terminating at 100 iteration without convergence!
I repeated maxster adjusting several times but the number of iterations doesn't increase. 
Would you please let me know how can I increase the number of iteration in pH.x?

> 
Yours Sincerely,
Asghar

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