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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