[QE-users] Fictitious kinetic energy of electrons

[Mahmoud Payami Shabestari]

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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