lattice basis and selective dynamics
Posted: Mon Jul 17, 2006 1:53 pm
I was trying to find an equlibrium crystal structure by a grid of calculations varying lattice parameters a, b and c(orthorhombic cell) each calculation being an ISIF=0 caclulation.(fixed cell shape and volume)
The lattice basis consists of some ions at general positions(x,y,z) and others at the special positions eg. (1/2 1/2 1/2) etc.
Is it necessary to relax each ionic position or would it be acceptible to keep the special positions fixed by selective dynamics.(that would save a lot of time too)
The lattice basis consists of some ions at general positions(x,y,z) and others at the special positions eg. (1/2 1/2 1/2) etc.
Is it necessary to relax each ionic position or would it be acceptible to keep the special positions fixed by selective dynamics.(that would save a lot of time too)