[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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