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

[Lorenzo Paulatto]

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


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Dr. Lorenzo Paulatto
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