<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:14px"><div dir="ltr"><span>thanks friends.</span></div><div> </div><div><div dir="ltr">-- <br></div><div dir="ltr">Mona Rahimian MSc Student<br></div><div dir="ltr">Physics Department,<br></div><div dir="ltr">College of Sciences<br></div><div dir="ltr">Shiraz University, Shiraz, Iran<br></div><div dir="ltr">E-mail address:rahimian91@ymail.com <br></div></div><div><br></div> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif; font-size: 14px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif; font-size: 16px;"> <div dir="ltr"> <hr size="1"> <font face="Arial" size="2"> <b><span style="font-weight:bold;">From:</span></b> Gavin Abo <gsabo@crimson.ua.edu><br> <b><span
style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight: bold;">Sent:</span></b> Monday, 10 November 2014, 7:07:41<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] relaxation<br> </font> </div> <div class="y_msg_container"><br><div id="yiv9701684956"><div>
<div class="yiv9701684956moz-cite-prefix">"case.inst not consistent with Z" can
happen if one or more of your Z values in your struct file are not
correct. In StructGen, the element name of an atom should match
with the atomic number (Z) like in the periodic table. An easy
way to correct this is to delete all the values in the Z boxes in
StructGen so that they are blank, then resave the struct file, and
the program should automatically set them to correct values [1,2].<br clear="none">
<br clear="none">
Regarding "edit case.inst and rerun lstart", as Pablo has said,
this message is telling you that you should recreate case.inst
(with instgen_lapw) [3]. If you used w2web in an old Wien2k
version, you had to remove case.inst in order to get instgen_lapw
back during initialize calc. (as it would disappear when case.inst
was created after first use). However, in the latest Wien2k
version (14.2), the interface has been improved so that it is
always there, such that it can be ran again without having to
remove case.inst first. Except that there might be a bug in 14.2,
where it does not highlight "x lstart" as the next step in red
when instgen_lapw has been completed (i.e., it seems to be always
stuck highlighting instgen_lapw as the next step in red).<br clear="none">
<br clear="none">
[1]
<a rel="nofollow" shape="rect" class="yiv9701684956moz-txt-link-freetext" target="_blank" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09209.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09209.html</a><br clear="none">
[2]
<a rel="nofollow" shape="rect" class="yiv9701684956moz-txt-link-freetext" target="_blank" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09479.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09479.html</a><br clear="none">
[3]
<a rel="nofollow" shape="rect" class="yiv9701684956moz-txt-link-freetext" target="_blank" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11403.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11403.html</a><br clear="none">
<div class="qtdSeparateBR"><br><br></div><div class="yiv9701684956yqt8275008613" id="yiv9701684956yqtfd86079"><br clear="none">
On 11/9/2014 11:22 PM, Mona Rahimian wrote:<br clear="none">
</div></div><div class="yiv9701684956yqt8275008613" id="yiv9701684956yqtfd93054">
<blockquote type="cite">
<div style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:14px;">
<div dir="ltr"><span>hi</span></div>
<div dir="ltr" style="color:rgb(0, 0, 0);font-size:14px;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;background-color:transparent;font-style:normal;"><span>I relax my supercell. when I want to
initial my nano layer, I have this error in nn</span></div>
<div dir="ltr" style="color:rgb(0, 0, 0);font-size:14px;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;background-color:transparent;font-style:normal;"><span>" case.inst not consistent with Z <br clear="none">
</span></div>
<div dir="ltr" style="color:rgb(0, 0, 0);font-size:14px;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;background-color:transparent;font-style:normal;"><span>edit case.inst and rerun lstart:</span></div>
<div dir="ltr" style="color:rgb(0, 0, 0);font-size:14px;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;background-color:transparent;font-style:normal;"><span>which parameter should be chang?</span></div>
<div dir="ltr" style="color:rgb(0, 0, 0);font-size:14px;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;background-color:transparent;font-style:normal;"><span>thanks</span></div>
<div> </div>
<div>
<div dir="ltr">-- <br clear="none">
</div>
<div dir="ltr">Mona Rahimian MSc Student<br clear="none">
</div>
<div dir="ltr">Physics Department,<br clear="none">
</div>
<div dir="ltr">College of Sciences<br clear="none">
</div>
<div dir="ltr">Shiraz University, Shiraz, Iran<br clear="none">
</div>
<div dir="ltr">E-mail <a rel="nofollow" shape="rect" class="yiv9701684956moz-txt-link-abbreviated" ymailto="mailto:address:rahimian91@ymail.com" target="_blank" href="mailto:address:rahimian91@ymail.com">address:rahimian91@ymail.com</a></div>
</div>
</div>
</blockquote>
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