[QE-users] controtting T in cp.x

[Mahmoud Payami Shabestari]

Sorry!

The subject is Controlling.





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: Sun, 02 Jan 2022 16:56:00 +0330
Subject: [QE-users] controtting T in cp.x


Dear Experts,
Hi and Happy New Year.


I am experiencing that using Nose thermostat in cp.x is somehow fails to 
control T and I have a large deviations from the target T even using fnosep 
in the midway of natural ionic frequencies.
On the other hand, "rescaling" is quite successful.
Which point should I take care in order to have successful results with 
Nose. I had also used chain to respect ergodicity.
Any comments is highly appreciated.


Best regards,
Mahmoud


---------------------------------------
Mahmoud Payami
NSTRI, AEOI, Tehran, Iran


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