[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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