[Wien] change of structure during run_lapw

[Laurence Marks]

If you have a small change in the atomic positions clmextrapol works well.
For a large one you may have problems, and need to redo dstart.

For your case I would use the 89.5 angle. While Wien2k may not prefer it, it
should work fine. Changing to 1-x is a big change.
On Mar 29, 2011 5:50 AM, "Tomas Kana" <kana at seznam.cz> wrote:
> Dear WIEN2k users,
>
> I know it is correct to run run_lapw for one structure, then to
> do little changes in lattice parameters in structure file case.struct and
then
> remove broyden files and simple continue run_lapw (or runafm_lapw).
> However, is this allowed in case that one has to change not only lattice
parameters but as well
> direct coordinates of atoms?
> I have a monoclinic structure with one angle 90.4 degrees and after little
deformation I come
> to the next structure that should have the angle 89.5 degrees. But because
WIEN2k prefers obtuse
> angle for monoclinic lattices, I rather choose angle 90.5 degrees instead
of 89.5 degrees and
> change all the X direct coordinates of all atoms to 1-X. After this change
of structure file,
> can I still only remove broyden files and continue runafm_lapw or do I
have to strictly run x dstart or clmextrapol_lapw before continuing
runafm_lapw?
> Thank you very much for answer
> Tomas Kana
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