No subject
Wed Jul 6 14:13:09 CEST 2005
case.struct and case.inM present? min_lapw is a kind of shell around a normal
scf-calculation, that does a task like this:
calculate forces (in a normal scf-cycle = run_lapw)
move positions of atoms
calculate forces (in a normal scf-cycle = run_lapw)
move positions of atoms
calculate forces (in a normal scf-cycle = run_lapw)
move positions of atoms
calculate forces (in a normal scf-cycle = run_lapw)
move positions of atoms
calculate forces (in a normal scf-cycle = run_lapw)
etc.
This stops when the forces are close to zero. Therefore, you obviously must do
a normal initialization first. The only additional file that is needed is
case.inM (see the FAQ ('minimization of forces') about how to choose the
parameters in case.inM).
> I hope it IS in general possible to relax big slab using min_lapw...
Sure, but it might take quite some time :-(
Stefaan
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