[QE-users] Some questions about applying external forces on atoms

[LU Hailin]

Dear all,

I want to model the sliding progress between two layers,then try to apply a vertical force to the atoms belonging to the top layer of my system while the bottom atoms were fixed.I have some questions.such as:

First,if I can apply an external forces to my system in QE soft to model an applied pressure during relaxing the system.

The second is about unit conversion.As far as I’m concerned,the unit of FORCE:is 1 a.u.=82.387 nN. Then the area is the XY plane,if applied 1 GPa pressure,the force value is the product of presure and area.For example, the area of the XY plane is 9.826 Å*9.826 Å=96.55 d-20 m2,the pressure is 1 GPa,then the force is 0.9655nN,which changge to the atom unit is 1.172d-2a.u..I am not sure if this unit conversion is right.

Any help would be appreciated.

Thank you!

Best regards,

------

LU Hailin, Graduate Student

State Key Laboratory of Mechanical Transmission, Chongqing University

Chongqing 400044, China

Tel: (+86) 18362360286
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