<div class="gmail_quote">On Mon, Jun 18, 2012 at 10:18 AM, Prasenjit Ghosh <span dir="ltr"><<a href="mailto:prasenjit.jnc@gmail.com" target="_blank">prasenjit.jnc@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Another question, do we need to relax the geometries again with the PAW pseudopotential before doing the spectra calculation or a relaxed geometry obtained using a standard ultrasoft or norm conserving pseudopotential with the same exchange correlation functional is sufficient? <br>
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</blockquote></div><div><br></div>To be honest, I do not know and I suspect it depends on many factors. I can suggest you try doing an scf calculation with tprnfor=.true. If the forces are small, you proceed with the xsp calculation, otherwise it may be a good idea to relax.<div>
<br></div><div>bests<br clear="all"><div><br></div>-- <br><div>Lorenzo Paulatto IdR @ IMPMC/CNRS & Université Paris 6</div><div>phone: +33 (0)1 44275 084 / skype: paulatz</div><div>www: <a href="http://www-int.impmc.upmc.fr/~paulatto/" target="_blank">http://www-int.impmc.upmc.fr/~paulatto/</a></div>
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