Dear experts,using ph.x, how many dyn file are created?
Phonon calculation concludes 15 and 18 irreducible q points. ph.x
implementation is terminated normally but only three dyn file (dyn0, dyn1, and
dyn2) is created. Is there any problem in my calculation?
Many thanks in advance for your feed
Dear QE users,
In the last process of phonon calculation, I got: "Error in routine
set_irr_sym_new (2022): wrong representation ".
To solve this issue, based on similar discussions in forum, I uncommented "
define __UNIFORM_DISTRIB" in random_matrix.f90 but the mentioned error still
appears
Dear Paolo,
I appreciate for your reply.
Yes, I recompiled the run many times. After 100 iteration, the run is
terminated without any convergence.
Asghar
On Wed, 07 Tir 1402 06:17 PM, Paolo Giannozzi wrote:
>
On 6/28/23 06:32, Esmaeili via users wrote:
>
> > However, It is
Greensboro, NC 27411
>
On Mon, Jun 26, 2023, 3:42 PM Esmaeili via users
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 convergen
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 Tue, 06 Tir 1402 01:53 PM, Giuseppe Mattioli
wrote:
>
Dear Mehran
> First of al
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
Dear developers,
I'm using qe-7.1. To obtain convergence using pH.x, I increased maxstep in
phonon/PH/phcom.f90 from 100 to 250 but the run is also terminating at 100
iteration without convergence!
I repeated maxstep adjusting several times but the number of iterations doesn't
increase.
Would
