[Wien] a question regarding space group and primitive cell

[shamik chakrabarti]

Dear Wien2k users,

                              We have done a calculation for a material
having space group *Pnma.* The material has *4 in equivalent* atoms and
total *20 atoms/unit cell*. Now if we use all the 20 atomic coordinates of
previous calculation and make *all of them inequivalent by changing the
space group to Primitive* then whether the calculation will give the same
results as earlier calculation??.....I am asking this question because the
structure (in Xcrysden) seems to be different.........

Any response in this regard will be of great help for us. Thanking you,

with best regards,

Shamik Chakrabarti
Research Scholar
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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