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@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@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 [email protected]
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