[Pw_forum] electron-phonon calculations

[Elie Moujaes]

Dear all,

I have relaxed the system I am working on with 8 points using shifted x and y axes, namely :

K_POINTS {AUTOMATIC}

2 8 1  1 1 0

with a pressure =0.06 Kbars.

My aim is to do electron phonon calculations; however here, we need to use unshifted axes with denser points; I used

K_POINTS {AUTOMATIC}

2 16 1  1 1 0

The pressure on the system in this case was 0.1 Kbars (shifting a bit from the 0.06 Kbars in the first case). My question is is it ok to do that and will the forces have severe changes (I forgot to print the forces) or should I have relaxed the system in the first place with unshifted axes?

Regards

Elie Moukaes
University of Nottingham
UK

 		 	   		  
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