[Pw_forum] atomic positions

himanshu at apsara.barc.ernet.in himanshu at apsara.barc.ernet.in
Mon Jan 12 19:16:59 CET 2004


dear users 
I could not understand how one can set atomic positions in any calculations.
In perticular if I know the space group C222_1 and frictional coordinate of 
sample and my unit cell contains four formula units e.g. (four  ABO4 
molecule ).And also whether it is possible to use only premittive for phonon 
calculation. Is anybody aware of how coordinates in premittive cell can be 
generated for perticular space group and frictional coordinates .thanks in 
anticipations.
with best regards


-------------------------------------------------




More information about the Pw_forum mailing list