[QE-users] Nose thermostat

[Mahmoud Payami Shabestari]

Maybe for "fnoseh", one may find the energies of unitcell around the 
equilibrium lattice constant, say a0,

and then fit a parabola E=k*(x-a0)^2/2 to the energies for a0, a0-δa, 
a0+δa ?



Mahmoud



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From: Mahmoud Payami Shabestari via users <users at lists.quantum-espresso.org>
To: "users at lists.quantum-espresso.org" <users at lists.quantum-espresso.org>
Date: Sat, 04 Dec 2021 19:17:47 +0330
Subject: [QE-users] Nose thermostat


Dear Experts,
Hi.


>From literature I know how to set the value of "fnosep" for Nose thermostat.
But I have no idea about "fnoseh" and "fnosee".
Maybe "fnoseh" is somehow related to the torsional frequency of the crystal 
(???); and "fnosee" related to the ε0, the lowest eigenvalue of the 
Kohn-Sham orbitals (???).
Any comments is highly appreciated.


Bests,
Mahmoud
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Mahmoud Payami
NSTRI, AEOI, Tehran, Iran


Email: mpayami at aeoi.org.ir
Phone: +98 (0)21 82066504
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