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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