Calculations on non-orthorhombic cells

Raja gopalan.... at
Thu Jun 5 09:20:07 UTC 2008


Here in Florence we are extensively using the cp2k package for our
studies on Au surfaces.We were successfully performing calculations so
far on the orthorhombic cells and we want also test it on other
lattice particularly  for the hexagonal ones. I went through the
manual and also checked the google group messages but couldn't find
any information on how to perform calculations on hexagonal lattices.
I have tried to give the hexagonal lattice as A,B,C values but am
getting an error " Not ortho and not periodic". I would appriciate any
help in this regard also if you have a sample input file that would be

Many thanks in Advance,

Dr. G. Rajaraman

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