Re: [QE-users] What to modify in "dynamics_module.f90" for making constant zero pressure during NVT simulation(pw.x)

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 (

Re: [QE-users] What to modify in "dynamics_module.f90" for making constant zero pressure during NVT simulation(pw.x)

Dear Jayraj, adding to what Lorenzo already replied, P and V as well as E and T are conjugated quantities: if you fix one the other fluctuates (of an amount \propto 1/sqrt N that vanishes in the thermodynamic limit). so you can have NVE simulations where the average kinetic energy is

Re: [QE-users] What to modify in "dynamics_module.f90" for making constant zero pressure during NVT simulation(pw.x)

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

Re: [QE-users] What to modify in "dynamics_module.f90" for making constant zero pressure during NVT simulation(pw.x)

Dear Anadani, > I am performing an AIMD simulation of metallic alloys and > encountering huge pressure(~50 to -50 Kbar) fluctuations, It may be normal depending on how many atoms you are using in your system. In MD simulation, temperature and pressure are measured in ensemble average. If you

Re: [QE-users] What to modify in "dynamics_module.f90" for making constant zero pressure during NVT simulation(pw.x)

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. ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its

Re: [QE-users] What to modify in "dynamics_module.f90" for making constant zero pressure during NVT simulation(pw.x)

Dear Anadani, Check the cell_dynamics input variable and related. Kind regards. On March 16, 2024 10:51:01 AM GMT+01:00, Jayraj Anadani wrote: >Hello QE community, >I am performing an AIMD simulation of metallic alloys and

[QE-users] What to modify in "dynamics_module.f90" for making constant zero pressure during NVT simulation(pw.x)

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