[Pw_forum] specifyint angle in monoclinic cell
Jonas Baltrusaitis
jasius_1 at yahoo.com
Fri Jan 16 07:56:42 CET 2009
I am not sure hot to specify the angle in my monoclinic cell which is 111.668, should I input this value or the cos of it (which I did)? Specifying cos is somewhat odd. Other two angles are 90:
&system
ibrav=12,
nat=62,
ntyp=4,
a=11.367,
b=9.749,
c=14.273,
cosab=-0.36922777,
ecutwfc=25.0
Also, is there a way to utilize crystal symmetry as this is an experimental structure and I know the space group of it
Lastly, is there a way to setup a compounds jobs where after optimization band structure is run from the same input and optimized coordinates are read? I know I will be referred to the examples but I can't quite figure it out from example 1
thanks
Jonas
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