<p>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.</p>
<p>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.</p>
<div class="gmail_quote">On Mar 29, 2011 5:50 AM, "Tomas Kana" <<a href="mailto:kana@seznam.cz">kana@seznam.cz</a>> wrote:<br type="attribution">> Dear WIEN2k users,<br>> <br>> I know it is correct to run run_lapw for one structure, then to <br>
> do little changes in lattice parameters in structure file case.struct and then <br>> remove broyden files and simple continue run_lapw (or runafm_lapw).<br>> However, is this allowed in case that one has to change not only lattice parameters but as well <br>
> direct coordinates of atoms? <br>> I have a monoclinic structure with one angle 90.4 degrees and after little deformation I come <br>> to the next structure that should have the angle 89.5 degrees. But because WIEN2k prefers obtuse <br>
> angle for monoclinic lattices, I rather choose angle 90.5 degrees instead of 89.5 degrees and <br>> change all the X direct coordinates of all atoms to 1-X. After this change of structure file, <br>> 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? <br>
> Thank you very much for answer <br>> Tomas Kana <br>> _______________________________________________<br>> Wien mailing list<br>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
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