[Wien] change of structure during run_lapw
Tomas Kana
kana at seznam.cz
Tue Mar 29 12:50:34 CEST 2011
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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