Re: [QE-users] Best way to choose dt and nstep in AIMD/CPMD simulation using cp.x code in quantum espresso

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 1 atoms. Thank you Regards Jayraj Anadani On Sun, 2 Oct, 2022, 10:15 am KRISHNENDU MUKHERJEE, wrote: > > Dear Dr. Jayraj Anadani, > > Is your input atomic

[QE-users] Best way to choose dt and nstep in AIMD/CPMD simulation using cp.x code in quantum espresso

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

[QE-users] FCC unit cell not identified as ibrav = 2

Dear community, When I input the unit cell of FCC (8 corner atoms and 6 face-centered atoms), Quantum Espresso does not recognize it as FCC ( ibrav = 2). Kindly suggest. Regards, Krishnendu Mukherjee ___ The Quantum ESPRESSO community stands