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Manually setting up a new case

Usually for a new ``case`` the input is not created from scratch, but one uses the struct and inst files from a similar case as pattern. Change into the lapw subdirectory and proceed as follows:

mkdir case_new
cd case_new
cp ../case_old/case_old.inst case_new.inst
cp ../case_old/case_old.struct case_new.struct

Now edit case_new.struct (see section 4.3) and case_new.inst (section 6.2) as necessary. If you have a complicated case (many atoms/unit cell, cells with large c/a ratio, ...), it might be necessary to redimension and recompile some or all programs (see the descriptions in chapter 6).




2000-04-11