<br><br><div class="gmail_quote">On Thu, Oct 11, 2012 at 9:10 AM, Ron Cohen <span dir="ltr"><<a href="mailto:rcohen@ciw.edu" target="_blank">rcohen@ciw.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
This worked! Thank you! Ron<br><br><blockquote style="margin:0 0 0 40px;border:none;padding:0px">Peter Blaha pblaha at <a href="http://theochem.tuwien.ac.at" target="_blank">theochem.tuwien.ac.at</a><br> Thu Oct 11 08:12:57 CEST 2012<br>
Previous message: [Wien] hydrogen with no core<br>
Next message: [Wien] hydrogen with no core<br>Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]<br>I was doing a simple H2 molecule without problems.<br>H2.inc looks like:<div class="im"><br> 1 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT<br>
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1,-1,0 ( N,KAPPA,OCCUP)<br> 0<br>(comes out from a standard init_lapw). You cannot set "0" core orbitals,<br>you need "1". But of course its occupancy can be zero.<br>Please use the standard init_lapw inputs.</blockquote>
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<br><br>-- <br>Ronald Cohen<br>Geophysical Laboratory<br>Carnegie Institution of Washington<br>5251 Broad Branch Rd., N.W.<br>Washington, D.C. 20015<br><a href="mailto:cohen@gl.ciw.edu" target="_blank">cohen@gl.ciw.edu<br clear="all">
<div><br></div>-- <br>Ronald Cohen<br>Geophysical Laboratory<br>Carnegie Institution of Washington<br>5251 Broad Branch Rd., N.W.<br>Washington, D.C. 20015<br></a><a href="mailto:cohen@gl.ciw.edu" target="_blank">cohen@gl.ciw.edu</a><br>
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