[Pw_forum] URGENT

[Amit Kumar]

Dear users
I could not understand how one can set atomic positions in any calculations.
In perticular if I know the space group PNMA62 and fractional coordinate of
sample LaMnO3
molecule (Everywhere position of La Mn O1 O2 are given How will I find
out atomic position of
3rd Oxygen using symetry??? Any reference for example??? ). Is anybody
aware of how coordinates in premittive cell can be
generated for perticular space group and frictional coordinates. How
will I make a supercell of 4 formula unit for Orthorhombic
structure????
Is there any good reference on formation of supercell for non cubic crystal?????
Why the manual is not as clear as ABINIT in PWSCF????
Thanks in
anticipations.
With best regards
Amit
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