Sorry!!! It is resolved referring to the relevant discussions in the forum.
MP From: "Mahmoud Payami Shabestari" <mpay...@aeoi.org.ir> To: "users@lists.quantum-espresso.org" <users@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
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