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 <[email protected]> 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"><[email protected]> 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 > > <[email protected] > > <" target="_blank">[email protected]>> 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 [email protected] > > <" target="_blank">[email protected]> > > 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 [email protected] > > 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 >
_______________________________________________ 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 (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
