Hello Paulatto, I am doing MD calculation using pw.x. first i melt my system at high temperature and then using "reduce-T" option, i am quenching the system. But during quenching my pressure fluctuates largely (as i mentioned). This is can be done under NVT ensemble. If i will use NPT ( cell_dynamics) then i can't use "reduce-T" option and i couldn't quench the system. I just want to make zero pressure oscillation during md calculation by setting ion_temperature=reduce-T option. And i am varying temperature from 1000 K to 900 K to 800 K upto room temperature 300K.
I hope i make it clear. Thanks Regard On Sat, 16 Mar, 2024, 6:26 pm Lorenzo Paulatto, <lorenzo.paula...@cnrs.fr> wrote: > > On 16/03/2024 12:17, Jayraj Anadani wrote: > > hello Paulatto, > but in cell_dynamics all options for pressure control are for vc-md and > vc-relax. and i want to control pressure during ion_temperature=reduce-T > option. > > Dear Jayraj, > > it is not very clear what you want to do. You can have constant NVT, or > NVE or NPT, or NPE. But it looks to me that you want constant instantaneous > P and V, which is impossible as P is a macroscopic quantity, it only makes > sense on average. > > kind regards > > > > _______________________________________________ > 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 > users@lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users > > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université > phone: +33 (0)1 442 79822 / skype: paulatz > http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ > 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05 > _______________________________________________ > 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 users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ 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 users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
