It is a cluster inside a 20 A box to remove periodicity. But that cluster is a part of large MD simulated position coordinates file of 10000 atoms.
Thank you Regards Jayraj Anadani On Sun, 2 Oct, 2022, 10:15 am KRISHNENDU MUKHERJEE, <[email protected]> wrote: > > Dear Dr. Jayraj Anadani, > > Is your input atomic structure is a cluster inside vacuum in a box or it > is a supercell? > > Thank you, > Regards, > Krishnendu > > > ------------------------------------------------------------------------------------------------- > You wrote: > In my case, I have a system of 54 zrcu atoms. i want to melt it at higher > temperatures above 2000K and then i will do quenching to get amorphorse > metallic alloys state. > But shorter time step in cg method give more time consuming. So i choose dt > = between 30 to 60 and in order to get equilibrium at high temperatures i > took nstep = above 500. > For equilibrium i have to run continue till 3 to 5 ps to get randomisation > so it took large time to complete. > Any suggestions ? > > Thank you > Jayraj Anadani > > > > _______________________________________________ > 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
_______________________________________________ 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
