[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
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