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<p>Well, I'm afraid you made some error which we do not know since
you never send us all your commands.</p>
<p><br>
</p>
<p>Eventually, edit $WIENROOT/runsp and put -xf in the first line.
This gives you a lot of output, but one can trace what happens
towards the end and where it happens. (Eventually you also need to
do this with $WIENROOT/x).</p>
<p><br>
</p>
<div class="moz-cite-prefix">Am 12.07.2023 um 19:50 schrieb
delamora:<br>
</div>
<blockquote type="cite"
cite="mid:SN6PR06MB53110664A47C599CDEEBB88ACB36A@SN6PR06MB5311.namprd06.prod.outlook.com">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<style type="text/css" style="display:none;">P {margin-top:0;margin-bottom:0;}</style>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
Prof Blaha,</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
Thank for your reply;<br>
</div>
<div id="divRplyFwdMsg" dir="ltr">
<div class="elementToProof"> ----------</div>
</div>
<div>
<p style="margin-top: 0px; margin-bottom: 0px;"
class="elementToProof">Did you check case.inorb and indmc ?</p>
<p style="margin-top: 0px; margin-bottom: 0px;"
class="elementToProof">***yes, they seem fine<br>
</p>
<p style="margin-top: 0px; margin-bottom: 0px;"
class="elementToProof"><br>
</p>
<p style="margin-top: 0px; margin-bottom: 0px;"
class="elementToProof">Check case.dmatup and dn.</p>
<p style="margin-top: 0px; margin-bottom: 0px;"
class="elementToProof">***I do not know what to check, but
they seem right<br>
</p>
<p style="margin-top: 0px; margin-bottom: 0px;"
class="elementToProof"><br>
</p>
<p style="margin-top: 0px; margin-bottom: 0px;"
class="elementToProof">Can you use the grep command on the
commandline ?</p>
<p style="margin-top: 0px; margin-bottom: 0px;"
class="elementToProof">***yes<br>
</p>
<p style="margin-top: 0px; margin-bottom: 0px;"><br>
</p>
<div class="x_moz-cite-prefix">Am 12.07.2023 um 04:30 schrieb
delamora:<br>
</div>
<blockquote type="cite">
<div class="x_elementToProof" style="font-family: Calibri,
Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0,
0, 0);">
I am running a complicated structure Gd_1.25 Sr_0.75 NiO_4</div>
<div class="x_elementToProof" style="font-family: Calibri,
Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0,
0, 0);">
So I have the <br>
</div>
<div class="x_elementToProof" style="font-family: Calibri,
Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0,
0, 0);">
struct file</div>
<div class="x_elementToProof" style="font-family: Calibri,
Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0,
0, 0);">
then I initiate the calculation <br>
</div>
<div class="x_elementToProof" style="font-family: Calibri,
Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0,
0, 0);">
then I run <br>
</div>
<div class="x_elementToProof" style="font-family: Calibri,
Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0,
0, 0);">
init_orb -orb</div>
<div class="x_elementToProof" style="font-family: Calibri,
Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0,
0, 0);">
So with this it should run correctly</div>
<div class="x_elementToProof" style="font-family: Calibri,
Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0,
0, 0);">
so I put</div>
<div class="x_elementToProof x_ContentPasted0"
style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
nohup runsp -orb -p &</div>
<div class="x_elementToProof x_ContentPasted0"
style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
it stops at the second iteration, after lapw0;</div>
<div class="x_elementToProof x_ContentPasted0"
style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
-----<br>
</div>
<div class="x_elementToProof x_ContentPasted0 x_ContentPasted1
x_ContentPasted2" style="font-family: Calibri, Arial,
Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0,
0);">
LAPW0 END
<div class="x_ContentPasted1">grep: No existe
correspondencia.</div>
<div class="x_ContentPasted1">----- => grep: there is no
correspondence</div>
<div class="x_ContentPasted1">just when it starts orb;</div>
<div class="x_ContentPasted1">----<br>
</div>
mar 11 jul 2023 20:05:42 CST> (x) lapw0 -p
<div class="x_ContentPasted2">mar 11 jul 2023 20:06:00
CST> (x) orb -up -p</div>
----</div>
<div class="x_elementToProof x_ContentPasted0 x_ContentPasted1
x_ContentPasted2" style="font-family: Calibri, Arial,
Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0,
0);">
<br>
</div>
<div class="x_elementToProof x_ContentPasted0 x_ContentPasted1
x_ContentPasted2" style="font-family: Calibri, Arial,
Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0,
0);">
I am running the 23.2 version</div>
<div class="x_elementToProof x_ContentPasted0 x_ContentPasted1
x_ContentPasted2" style="font-family: Calibri, Arial,
Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0,
0);">
the system has no inversion</div>
<div class="x_elementToProof x_ContentPasted0 x_ContentPasted1
x_ContentPasted2" style="font-family: Calibri, Arial,
Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0,
0);">
<br>
</div>
<div class="x_elementToProof x_ContentPasted0 x_ContentPasted1
x_ContentPasted2" style="font-family: Calibri, Arial,
Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0,
0);">
Pablo<br>
</div>
<div class="x_elementToProof x_ContentPasted0 x_ContentPasted1
x_ContentPasted2" style="font-family: Calibri, Arial,
Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0,
0);">
<br>
</div>
<br>
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<pre class="x_moz-quote-pre">_______________________________________________
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<pre class="x_moz-signature" cols="72">--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: <a href="mailto:peter.blaha@tuwien.ac.at" class="x_moz-txt-link-abbreviated moz-txt-link-freetext" data-loopstyle="linkonly" moz-do-not-send="true">peter.blaha@tuwien.ac.at</a>
WWW: <a href="http://www.imc.tuwien.ac.at" data-auth="NotApplicable" class="x_moz-txt-link-freetext moz-txt-link-freetext" data-loopstyle="linkonly" moz-do-not-send="true">http://www.imc.tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" data-auth="NotApplicable" class="x_moz-txt-link-freetext moz-txt-link-freetext" data-loopstyle="linkonly" moz-do-not-send="true">http://www.wien2k.at</a>
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<pre class="moz-quote-pre" wrap="">_______________________________________________
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SEARCH the MAILING-LIST at: <a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>
</pre>
</blockquote>
<pre class="moz-signature" cols="72">--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: <a class="moz-txt-link-abbreviated" href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>
WWW: <a class="moz-txt-link-freetext" href="http://www.imc.tuwien.ac.at">http://www.imc.tuwien.ac.at</a> WIEN2k: <a class="moz-txt-link-freetext" href="http://www.wien2k.at">http://www.wien2k.at</a>
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