<div dir="ltr">Thank you very much </div><div class="gmail_extra"><br><div class="gmail_quote">2017-05-30 8:33 GMT+02:00 Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">It does not depend on what the material is according to literature, but on what it is in your calculations.<br>
<br>
After an scf cycle with a good k-mesh check :GAP<br>
If there is a gap (bigger than just 5 mRy), you don't need the -metal switch, otherwise use it (and select TEMP 0.00x; x=2-6)<div><div class="h5"><br>
<br>
On 05/29/2017 07:09 PM, karima Physique wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Dear Wien2k users;<br>
<br>
I want to run an NMR calculation for a semimetal compound so is I using<br>
x_nmr only or x_nmr -metal?<br>
<br>
<br></div></div>
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                                      P.Blaha<br>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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