Read the instructions !<div><br></div><div>Your case.ineece says to do -eece for 1 atom, but you have two entries for the first atom. The correct format is</div><div><br></div><div><span style="font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">-9.0</span><span style="font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)"> </span><span style="font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">1</span><span style="font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)"> </span><span style="font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">emin</span><span style="font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)"> </span><span style="font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">Natom</span><br style="font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
<span style="font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">1 2 2 3</span><span style="font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)"> </span><span style="font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">iatom</span><span style="font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)"> </span><span style="font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">nlorb</span><span style="font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)"> </span><span style="font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">LORB</span><br style="font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
<span style="font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">Hybr</span><span style="font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)"> </span><span style="font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">hybr</span><span style="font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)"> </span><span style="font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">/</span><span style="font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)"> </span><span style="font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">BCC</span><span style="font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)"> </span><span style="font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">fashion</span><br style="font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">
<span style="font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">0.20</span><span style="font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)"> </span><span style="font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">Amount of</span><span style="font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)"> </span><span style="font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">exact</span><span style="font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)"> </span><span style="font-family:arial,sans-serif;font-size:13px;background-color:rgb(255,255,255)">exchange</span></div>
<div><br><br><div class="gmail_quote">On Wed, Apr 24, 2013 at 11:29 AM, abdel Mar.. <span dir="ltr"><<a href="mailto:abdel3a000@hotmail.fr" target="_blank">abdel3a000@hotmail.fr</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div dir="ltr"><span lang="en"><span>Dear Wien2k users<br>
<br>
I tried to</span> <span>do calculations</span> <span>with on-site B3PW91 functional for 4</span><span>f</span><span></span> oxide<br>
<br>
this is my case.ineece, </span><span lang="en"><span lang="en"><span>for both</span>
<span>f</span> <span>and</span> <span>d orbitals</span>
<span>on the</span> <span>same</span> <span>atom</span></span><br>
<span></span><span>-9.0</span> <span>1</span>
<span>emin</span> <span>Natom</span><br>
<span>1 1 3</span> <span>iatom</span> <span>nlorb</span>
<span>LORB</span><br>
<span>1 1 2</span> <span>iatom</span> <span>nlorb</span>
<span>LORB</span><br>
<span>Hybr</span> <span>hybr</span> <span>/</span>
<span>BCC</span> <span>fashion</span><br>
<span>0.20</span> <span>Amount of</span> <span>
exact</span> <span>exchange<br>
<br>
Error in Vorb<br>
stop error: the required input file Case.in2 for the next step could not be found.<br>
<br>
is not possible to do this kind of calculation?<br>
<br>
Regards<br>
</span></span></div>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br>Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> 1-847-491-3996<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi
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