[Pw_forum] Help in cif file atomic positions

[Majewski,Allen R]

The best way to convert cif to pwinput is using a program called gdis.  Google gdis and you will find simple instructions to clone an snv repository. Once you compile gdis, you simply run the command

you at machine > gdis copy whatever.cif whatever.pwi

This creates a starter input file called "whatever.pwi", correctly translating the information in the cif file to the cards CELL_PARAMETERS and ATOMIC_POSITIONS. You can then verify the structure wth xcrysden. It's quite good, the outputs almost always run right out of the box.

you at machine > xcrysden --pwi whatever.pwi

You will always of course have to adjust other options and parameters to suit your needs.

Allen Majewski
------------------
Department of Physics
University of Florida, NPB B164
majewski at phys.ufl.edu
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