Dear Anadani, Check the cell_dynamics input variable and related. <https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1127>
Kind regards. On March 16, 2024 10:51:01 AM GMT+01:00, Jayraj Anadani <jayrajanad...@spuvvn.edu> wrote: >Hello QE community, >I am performing an AIMD simulation of metallic alloys and encountering huge >pressure(~50 to -50 Kbar) fluctuations, i wanted to set pressure around >zero during NVT simulations with temperature reduction(reduce -T)or >rescaling. Currently, I'm manually adjusting the box size after each >certain MD steps (nstep-200) to fix this. Is there an automated way to >maintain constant zero pressure? The barasat is available for NPT >simulation but i am using "reduce -T" option so i can't do NPT simulation >way. >Or i can change some part of script in "dynamics_module.f90". > >Thanks >Regards > >Jayraj Anadani >SPU Research scholar
_______________________________________________ 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
