[QE-users] How to identify a phase transition temperature Tg under NVT ensemble, MD calculation using pw.x

[Jayraj Anadani]

Hello QE community,
I am performing molecular dynamics calculation under NVT ensemble using
pw.x code. Under NVT, the pressure is varying linearly with Total energy E
and temperature fluctuations is very High (tolp=200). hence total energy
also fluctuate more and exact phrase transition curve vanished. Because
Mostly phase transition temperature obtained from Energy/Volume Vs
Temperature graph. Is there any other way to see the phase transition curve
to obtain Tg under NVT?

Remarks: no cooling/quenching option (reduce-T) available under NPT
ensemble in quantum espresso pw.x code.

Thankyou

Regard
Jayraj P. Anadani
SPU Research scholar
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