<div dir="ltr"><font face="courier new, monospace"><br></font><div><font size="4" face="courier new, monospace">There are <span style="background-color:rgb(255,255,255)">Seven </span><em style="background-color:rgb(255,255,255)">f</em><span style="background-color:rgb(255,255,255)"> orbitals</span> ,</font></div>
<div><br></div><div><font size="4" face="courier new, monospace">I couldn't find them in the possible<span style="background-color:white;color:rgb(34,34,34);line-height:115%"> values of ISPLIT </span><span style="background-color:white;color:rgb(34,34,34);line-height:115%">set in case.struct</span></font></div>
<div><font size="4" face="courier new, monospace"><span style="background-color:white;color:rgb(34,34,34);line-height:115%"><br></span></font></div><div><span style="background-color:white;color:rgb(34,34,34);line-height:115%"><font size="4" face="courier new, monospace">Victor</font></span></div>
<div><br></div><div> </div><div><br><br><div class="gmail_quote">2012/8/13 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">
Instead of writing 5 times to the mailing list (over the weekend) you should read the UG and<br>
calculate the DOS using the w2web interface:<br>
<br>
check 3.11.2 !!!<br>
<br>
Check 8.1.3:<br>
<br>
jcol specifies the column to be used in the respective QTL-file. 1 means total,<br>
2 . . . s, 3 . . . p, . . . The further assignment depends on the value of ISPLIT<br>
set in case.struct (see sec. 4.3); the respective description can be<br>
found in the header of case.qtl.<br>
<br>
This header of case.qtl is listed in the w2web interface when editing <a href="http://case.int" target="_blank">case.int</a>.<br>
All you have to to is "count properly".<br>
<br>
<br>
<br>
Am 12.08.2012 21:16, schrieb Viktor Zano:<br>
<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>
I'm using Wien2k_10.1.<br>
I trying to re-calculate DOS for a structure and it seems that the "configure *.int" button doesn't work, meaning that I can't have a command line to choose the right<br>
DOS-cases (orbitals). In fact I got a message "configure_int needs input".<br>
I tried to recalculate DOS of other structures and of a simple structure (TiC) and got the same note.<br>
Of course I can edit it manually (which works fine), but I do not know all the codes (for example "1" "1" stand for "1st atom" " S orbital"). Where can I get a full list<br>
of the orbitals (I mainly look for different f orbitals in cubic system).<br>
How can I fix that "configure *.int" button ?<br>
Thanks<br>
<br>
<br></div></div><div class="im">
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-- <br>
------------------------------<u></u>-----------<br>
Peter Blaha<br>
Inst. Materials Chemistry, TU Vienna<br>
Getreidemarkt 9, A-1060 Vienna, Austria<br>
Tel: +43-1-5880115671<br>
Fax: +43-1-5880115698<br>
email: <a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><br>
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