Hi. Please ignore my last two posts.
It is now settled down. Bests, Mahmoud --------------------------------------- Mahmoud Payami NSTRI, AEOI, Tehran, Iran Email: [email protected] Phone: +98 (0)21 82066504 -------------------------------------------------------- From: "Mahmoud Payami Shabestari" <[email protected]> To: "Quantum ESPRESSO users Forum" <[email protected]> Date: Sat, 04 Dec 2021 19:33:16 +0330 Subject: Re: [QE-users] Nose thermostat 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 - From: Mahmoud Payami Shabestari via users <[email protected]> To: "[email protected]" <[email protected]> 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 --------------------------------------- Mahmoud Payami NSTRI, AEOI, Tehran, Iran Email: [email protected] Phone: +98 (0)21 82066504 --------------------------------------------------------
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