[QE-users] Fwd: Fictitious kinetic energy of electrons

[Mahmoud Payami Shabestari]

Sorry!!!

It is resolved referring to the relevant discussions in the forum.



MP





From: "Mahmoud Payami Shabestari" <mpayami at aeoi.org.ir>
To: "users at lists.quantum-espresso.org" <users at lists.quantum-espresso.org>
Date: Fri, 01 Oct 2021 01:10:51 +0330
Subject: Fictitious kinetic energy of electrons


Dear QE Users and Developers,


Kindly, I am new to cp.x, and in the course of ionic propagation at some 
given temperature, I noticed that the fictitious kinetic energy increases at 
some finite ionic steps. This may cause ions feel erroneous forces and 
therefore erroneous trajectories. So I think one needs to repeat electronic 
minimization after say some N ionic steps. Maybbe also decreasing timestep 
helps the speed of electron wavefunctions to remain near to zero.
My question is: Is there an automatic way in the code to detect, say, ekinc 
ecceeds some threshold and switch to electron minimization?
Any comments is highly appreciated.


Bests,
Mahmoud Payami
AEOI, Tehran, Iran




-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20211001/5d9187c0/attachment.html>