[Pw_forum] unexpected force_symmorphic behavior with explicit k grid

Giovanni Pizzi giovanni.pizzi at epfl.ch
Wed Jun 20 17:46:37 CEST 2012


Dear QE developers,
I was using the force_symmorphic flag of pw.x.

I noticed that even when I provide an explicit list of k points (e.g. with
K_POINTS crystal
or even
K_POINTS crystal_b
for a band structure) pw.x increases the number of k points.

Example: I want to plot the bands on a line and I use
K_POINTS {crystal_b}
2
0. 0. 0. 50.
0.5 -0.5  0. 50.

With force_symmorphic=.false. I get 51 K-points as expected;
with force_symmorphic=.true. I get instead 100 K-points (from Gamma to 
(1/2,-1/2,0) and then back again from Gamma to (-1,-1/2,-1/2) without 
the start and end point).

Is this the intended behavior, or should the list of K points be 
modified only for K_POINTS automatic?

Cheers,
Giovanni Pizzi

-- 
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 319 (Bâtiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31159




More information about the users mailing list