<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:14px"><div style="" class="" id="yiv7500352591"><div style="" class=""><div class="" style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:14px;"><div style="" class="" dir="ltr" id="yiv7500352591yui_3_16_0_9_1415785248023_4"><span style="" class="" id="yiv7500352591yui_3_16_0_9_1415785248023_19">Dear friend</span></div><div class="" dir="ltr" id="yiv7500352591yui_3_16_0_9_1415785248023_22" 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;"><br style="" class="" clear="none"><div class="" 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 style="" class="">when I run scf for my nano layer I have this error</span></div><div class="" 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 style="" class="">"2263</span></div><div class="" 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 style="" class="">lapwcpara -up -c"</span></div><div class="" 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 style="" class="">pleas help me. what should I do?</span></div><div class="" 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 style="" class="">thanks</span></div></div><div style="" class="" id="yiv7500352591yui_3_16_0_9_1415785248023_6"> </div><div style="" class="" id="yiv7500352591yui_3_16_0_9_1415785248023_8"><div style="" class="" dir="ltr">-- <br style="" class="" clear="none"></div><div style="" class="" dir="ltr">Mona Rahimian MSc Student<br style="" class="" clear="none"></div><div style="" class="" dir="ltr">Physics Department,<br style="" class="" clear="none"></div><div style="" class="" dir="ltr">College of Sciences<br style="" class="" clear="none"></div><div style="" class="" dir="ltr">Shiraz University, Shiraz, Iran<br style="" class="" clear="none"></div><div style="" class="" dir="ltr">E-mail address:rahimian91@ymail.com <br style="" class="" clear="none"></div></div><div
style="" class="" id="yiv7500352591yui_3_16_0_9_1415785248023_18"><br style="" class="" id="yiv7500352591yui_3_16_0_9_1415785248023_10" clear="none"></div> <div class="" id="yiv7500352591yui_3_16_0_9_1415785248023_13" style="font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:14px;"> <div class="" style="font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:16px;"> <div style="" class="" id="yiv7500352591yqt62633"><div style="" class="" dir="ltr"> <hr style="" class="" size="1"> <font style="" class="" face="Arial" size="2"> <b style="" class=""><span class="" style="font-weight:bold;">From:</span></b> Gavin Abo <gsabo@crimson.ua.edu><br style="" class="" clear="none"> <b style="" class=""><span class="" style="font-weight:bold;">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <br style=""
class="" clear="none"> <b style="" class=""><span class="" style="font-weight:bold;">Sent:</span></b> Tuesday, 11 November 2014, 1:10:53<br style="" class="" clear="none"> <b style="" class=""><span class="" style="font-weight:bold;">Subject:</span></b> Re: [Wien] relaxation<br style="" class="" clear="none"> </font> </div> <div style="" class=""><br style="" class="" clear="none"><div style="" class="" id="yiv7500352591"><div style="" class="">
<div style="" class="">Probably nobody can help, unless you
provide your case.struct file. More than likely, the errors are
caused by a problem with your case.struct.<br style="" class="" clear="none">
<div style="" class="" id="yiv7500352591yqtfd33617"><br style="" class="" clear="none">
On 11/11/2014 1:16 AM, Mona Rahimian wrote:<br style="" class="" clear="none">
</div></div><div style="" class="" id="yiv7500352591yqtfd77908">
<blockquote style="" class="" type="cite">
<div class="" style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:14px;">
<div style="" class="" dir="ltr"><span style="" class="">hi friend</span></div>
<div class="" 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 style="" class="">I do your suggestions, but I have
same errors.</span></div>
<div class="" 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 style="" class="">in your openion , what should I do?<img style="" class="" alt="*:( sad" title="*:( sad"></span></div>
<div style="" class=""> </div>
<div style="" class="">
<div style="" class="" dir="ltr">-- <br style="" class="" clear="none">
</div>
<div style="" class="" dir="ltr">Mona Rahimian MSc Student<br style="" class="" clear="none">
</div>
<div style="" class="" dir="ltr">Physics Department,<br style="" class="" clear="none">
</div>
<div style="" class="" dir="ltr">College of Sciences<br style="" class="" clear="none">
</div>
<div style="" class="" dir="ltr">Shiraz University, Shiraz, Iran<br style="" class="" clear="none">
</div>
<div style="" class="" dir="ltr">E-mail <a style="" rel="nofollow" shape="rect" class="" ymailto="mailto:address:rahimian91@ymail.com" target="_blank" href="mailto:address:rahimian91@ymail.com">address:rahimian91@ymail.com</a> <br style="" class="" clear="none">
</div>
</div>
<div style="" class=""><br style="" class="" clear="none">
</div>
<div class="" style="font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:14px;">
<div class="" style="font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:16px;">
<div style="" class="" dir="ltr">
<hr style="" class="" size="1"> <font style="" class="" face="Arial" size="2"> <b style="" class=""><span class="" style="font-weight:bold;">From:</span></b>
delamora <a style="" rel="nofollow" shape="rect" class="" ymailto="mailto:delamora@unam.mx" target="_blank" href="mailto:delamora@unam.mx"><delamora@unam.mx></a><br style="" class="" clear="none">
<b style="" class=""><span class="" style="font-weight:bold;">To:</span></b> A
Mailing list for WIEN2k users
<a style="" rel="nofollow" shape="rect" class="" ymailto="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" href="mailto:wien@zeus.theochem.tuwien.ac.at"><wien@zeus.theochem.tuwien.ac.at></a> <br style="" class="" clear="none">
<b style="" class=""><span class="" style="font-weight:bold;">Sent:</span></b>
Monday, 10 November 2014, 6:20:31<br style="" class="" clear="none">
<b style="" class=""><span class="" style="font-weight:bold;">Subject:</span></b>
Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)<br style="" class="" clear="none">
</font> </div>
<div style="" class=""><br style="" class="" clear="none">
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<div style="" class="">Dear Mona,</div>
<div style="" class=""> Now you have a relaxed supercell, that
is no longer a supercell, in the sense that it is
relaxed, the atoms have moved and you have no
translation symmetry within the cell.</div>
<div style="" class=""> You need to reinitiate the system, the
Rmt need to be adjusted to 0% reduction to reduce
the calculation time. You have problems with
<>.inst, so remove it and it will be created
in the reinitiation.In the reinitiation you will
need to put again the atomic magnetic
orientations; up, down or no magnetic.</div>
<div style="" class=""><br style="" class="" clear="none">
</div>
<div style="" class=""> Saludos</div>
<div style="" class=""><br style="" class="" clear="none">
</div>
<div style="" class=""><br style="" class="" clear="none">
</div>
<div style="" class=""> Pablo<br style="" class="" clear="none">
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
<br style="" class="" clear="none">
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