<html><body>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;">Hi.</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;">Please ignore my last two posts.</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;">It is now settled down.</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;"> </div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;">Bests,</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;">Mahmoud</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;"> </div>
<div id="signature" style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;">
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal;">---------------------------------------</div>
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal;">Mahmoud Payami</div>
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal;">NSTRI, AEOI, Tehran, Iran</div>
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal;"> </div>
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal;">Email: mpayami@aeoi.org.ir</div>
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal;">Phone: +98 (0)21 82066504</div>
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal;">--------------------------------------------------------</div>
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal;"> </div>
</div>
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal;">
<blockquote class="as91pFk8AX8sDPOUp66RUy8IoCRjefxNG8oLk8fg" style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px">From: "Mahmoud Payami Shabestari" <mpayami@aeoi.org.ir><br />
To: "Quantum ESPRESSO users Forum" <users@lists.quantum-espresso.org><br />
Date: Sat, 04 Dec 2021 19:33:16 +0330<br />
Subject: Re: [QE-users] Nose thermostat<br />
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;">Maybe for "fnoseh", one may find the energies of unitcell around the equilibrium lattice constant, say a0,</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;">and then fit a parabola E=k*(x-a0)^2/2 to the energies for a0, a0-δa, a0+δa ?</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;"> </div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;">Mahmoud</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;"> </div>
<div id="signature" style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;">
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal;">-</div>
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal;"> </div>
</div>
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal;">
<blockquote class="as91pFk8AX8sDPOUp66RUy8IoCRjefxNG8oLk8fg" style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px">From: Mahmoud Payami Shabestari via users <users@lists.quantum-espresso.org><br />
To: "users@lists.quantum-espresso.org" <users@lists.quantum-espresso.org><br />
Date: Sat, 04 Dec 2021 19:17:47 +0330<br />
Subject: [QE-users] Nose thermostat<br />
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;">Dear Experts,</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;">Hi.</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;"> </div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;">From literature I know how to set the value of "fnosep" for Nose thermostat.</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;">But I have no idea about "fnoseh" and "fnosee".</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;">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 (???).</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;">Any comments is highly appreciated.</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;"> </div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;">Bests,</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;">Mahmoud</div>
<div id="signature" style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal;">
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal;">---------------------------------------</div>
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal;">Mahmoud Payami</div>
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal;">NSTRI, AEOI, Tehran, Iran</div>
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal;"> </div>
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal;">Email: mpayami@aeoi.org.ir</div>
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal;">Phone: +98 (0)21 82066504</div>
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal;">--------------------------------------------------------</div>
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal;"> </div>
</div>
</blockquote>
</div>
</blockquote>
</div>
</body></html>