[QE-users] nosym=.TRUE., input k-points and CELL_PARAMETERS

[KRISHNENDU MUKHERJEE]

Dear QE community, 

If I use the nosym = .TRUE. option, then should I give the input CELL_PARAMETERS also in correspondence with the input k-points. For example, if I give the input k-points that of Irreducible Brillouin Zone of FCC, should I also input the lattice CELL_PARAMETERS of that of a FCC primitive supercell, that is, for example, 
2.000000 2.000000 0.000000 
2.000000 0.000000 2.000000 
0.000000 2.000000 2.000000 
(64 atoms) 

I am interested in SCF calculation of a hypothetical FCC random/disordered solid solution of type A_B. 

Regards, 
Krishnendu 


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20221221/0891e4d5/attachment.html>