[Pw_forum] cp.x code

Jiri Houska jhouska at kfy.zcu.cz
Tue Nov 24 20:04:28 CET 2009


Hello,
please I am quite confused about the cp.x code which I an going to use:

(I) is there a difference between (1) scf calculation using cp.x and  
(3) scf calculation using pw.x ?

(II) is there a difference between (1) scf calculation using cp.x and  
(2) cp calculation using cp.x with electron_dynamics = (say) 'sd' and  
ion_dynamics = 'none' ?

(III) how critical is the "ion_radius" choice ... e.g. is it clever to  
make it equal to (known) covalent radius?

Thanks a lot,
Jiri Houska
University of West Bohemia





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