[Pw_forum] Questions on mg bulk calculation!

[Stefano Baroni]

Dear Adrain:

The issue of symmetries vs. fractional translations has been discussed 
several times in this mailing list (which, I understand, is searchable) 
and is discussed thoroughly in the "trobleshooting" section of the 
PWscf user guide. Have you taken a glance at it?

By the way, I can hardly understand why you specify the lattice 
parameter with 28 (!) significant figures whereas it must be known with 
less the a handful),

>   ibrav=4, celldm(1)=6.064889441529015811344786338, 
> celldm(3)=1.62351218296254751666,


SB

---
Stefano Baroni    ---  SISSA  &  DEMOCRITOS National Simulation Center
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