[QE-users] maxster increasing for phonon convergence

[a.esmaeili at urmia.ac.ir]

​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 <paolo.giannozzi at uniud.it> wrote:
> 
On 6/28/23 06:32, Esmaeili via users wrote:
> 
> > However, It is question for me why changing maxter does not control the 
> > maximum number of iterations!
> 
> it does. Did you recompile?
> 
> Paolo
> 
> > Asghar
> > 
> > On Mon, 05 Tir 1402 11:43 PM, 
> > Abiodun Odusanya " target="_blank"><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
> >     <" target="_blank">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
> >         _______________________________________________
> >         The Quantum ESPRESSO community stands by the Ukrainian
> >         people and expresses its concerns about the devastating
> >         effects that the Russian military offensive has on their
> >         country and on the free and peaceful scientific, cultural,
> >         and economic cooperation amongst peoples
> >         _______________________________________________
> >         Quantum ESPRESSO is supported by MaX (http://www.max-centre.eu
> >         <https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.max-centre.eu%2F&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C113b3657fb534f28530608db7790be72%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638235235788602405%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=pGd6cuHgwVpt3FM4%2BATBmGhMP9%2FQyuc0Dm9XFIN94t8%3D&reserved=0>)
> >         users mailing list users at lists.quantum-espresso.org
> >         <" target="_blank">users at lists.quantum-espresso.org>
> >         https://lists.quantum-espresso.org/mailman/listinfo/users
> >         <https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C113b3657fb534f28530608db7790be72%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638235235788602405%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=Q7EEKIWTKdjSUspK4pHnWdJKATHZzkO32aEIhd1r4Ww%3D&reserved=0>
> > 
> > 
> > _______________________________________________
> > The Quantum ESPRESSO community stands by the Ukrainian
> > people and expresses its concerns about the devastating
> > effects that the Russian military offensive has on their
> > country and on the free and peaceful scientific, cultural,
> > and economic cooperation amongst peoples
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (http://www.max-centre.eu)
> > users mailing list users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
> 
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216
> 


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230629/ccfb65f2/attachment.html>