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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_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
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country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
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Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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