<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style type="text/css" style="display:none;"> P {margin-top:0;margin-bottom:0;} </style>
</head>
<body dir="ltr">
<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 again for your reply.</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
I found what was wrong;</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
In GdSrNiO4.struct the atoms are ordered;</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
Gd, Gd, Ni, Ni, O,...</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
and in <br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
init_orb -orb</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
I put Gd first and Ni second, and I had no problem, <br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
-------------<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof ContentPasted0">
1 4 0 nmod, natorb, ipt
<div class="ContentPasted0">PRATT 1.0 </div>
<div class="ContentPasted0">1 1 3 index of atom, number of l, l</div>
<div class="ContentPasted0">2 1 3 index of atom, number of l, l</div>
<div class="ContentPasted0">3 1 2</div>
<div class="ContentPasted0">4 1 2</div>
<div class="ContentPasted0"> 1 nsic 0..AMF, 1..SIC, 2..HFM<span style="font-size:12pt"></span><span style="font-size:12pt"></span></div>
<div class="ContentPasted0"> 0.338 0 U J (Ry)</div>
<div class="ContentPasted0"> 0.338 0 U J (Ry)</div>
<div class="ContentPasted0"> 0.257 0 U J (Ry)</div>
<div class="ContentPasted0"> 0.257 0 U J (Ry)</div>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof ContentPasted0">
-------------</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof ContentPasted0">
here the atoms are in order 1 Gd 2 Gd 3 Ni 4 Ni</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof ContentPasted0">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
but if I put Ni first and Gd second I got the problem I reported
<div style="font-size:12pt" class="ContentPasted2"><span class="ContentPasted2"></span><span class="ContentPasted1 ContentPasted3">-------------</span></div>
<span style="font-size:12pt"></span></div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof ContentPasted2">
1 4 0 nmod, natorb, ipt
<div class="ContentPasted2">PRATT 1.0 </div>
<div class="ContentPasted2">3 1 2 index of atom, number of l, l</div>
<div class="ContentPasted2">4 1 2 index of atom, number of l, l</div>
<div class="ContentPasted2 elementToProof">1 1 3 index of atom, number of l, l</div>
<div class="ContentPasted2">2 1 3 index of atom, number of l, l</div>
<div class="ContentPasted2"> 1 nsic 0..AMF, 1..SIC, 2..HFM</div>
<div class="ContentPasted2"> 0.257 0 U J (Ry)</div>
<div class="ContentPasted2"> 0.257 0 U J (Ry)</div>
<div class="ContentPasted2"> 0.337 0 U J (Ry)</div>
<div class="ContentPasted2"> 0.337 0 U J (Ry)
<div style="font-size:12pt" class="ContentPasted0"><span class="ContentPasted0"></span></div>
<div style="font-size:12pt" class="ContentPasted0 ContentPasted4">-------------</div>
</div>
<div class="ContentPasted2"><span style="font-size:12pt" class="ContentPasted0 ContentPasted4">here the atoms are not in order
<span style="font-size:12pt" class="ContentPasted0 ContentPasted4 ContentPasted5">
3 Ni 4 Ni</span> 1 Gd 2 Gd</span></div>
<div class="ContentPasted2"><span style="font-size:12pt" class="ContentPasted0 ContentPasted4">and in this case it stops when it comes to run "orb" after "lapw0"</span></div>
<div class="ContentPasted2"><span style="font-size:12pt" class="ContentPasted0 ContentPasted4"><br>
</span></div>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof ContentPasted2">
<span style="font-size:12pt" class="ContentPasted1">I am surprised that the atoms have to be placed in order in "init_orb -orb"</span></div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof ContentPasted2">
<span style="font-size:12pt" class="ContentPasted1">What would happen if the order of the atoms is</span></div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof ContentPasted2">
<span style="font-size:12pt" class="ContentPasted1">1 Gd 2 Ni 3 Ni 4 Gd</span></div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof ContentPasted2">
<span style="font-size:12pt" class="ContentPasted1">Would it work?</span></div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof ContentPasted2">
<span style="font-size:12pt" class="ContentPasted1">I have not tried.</span></div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof ContentPasted2">
<span style="font-size:12pt" class="ContentPasted1"><br>
</span></div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof ContentPasted2">
<span style="font-size:12pt" class="ContentPasted1">Yours <br>
</span></div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof ContentPasted2">
<span style="font-size:12pt" class="ContentPasted1">Pablo de la Mora<br>
</span></div>
<div id="appendonsend"></div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="divRplyFwdMsg" dir="ltr" class="elementToProof">Well, I'm afraid you made some error which we do not know since you never send us all your commands.</div>
<div>
<p style="margin-top: 0px; margin-bottom: 0px;"><br>
</p>
<p style="margin-top: 0px; margin-bottom: 0px;">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 style="margin-top: 0px; margin-bottom: 0px;"><br>
</p>
<div class="x_moz-cite-prefix">Am 12.07.2023 um 19:50 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);">
Prof Blaha,</div>
<div class="x_elementToProof" style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Thank for your reply;<br>
</div>
<div id="x_divRplyFwdMsg" dir="ltr">
<div class="x_elementToProof"> ----------</div>
</div>
<div>
<p class="x_elementToProof" style="margin-top: 0px; margin-bottom: 0px;margin-top:0px; margin-bottom:0px">
Did you check case.inorb and indmc ?</p>
<p class="x_elementToProof" style="margin-top: 0px; margin-bottom: 0px;margin-top:0px; margin-bottom:0px">
***yes, they seem fine<br>
</p>
<p class="x_elementToProof" style="margin-top: 0px; margin-bottom: 0px;margin-top:0px; margin-bottom:0px">
<br>
</p>
<p class="x_elementToProof" style="margin-top: 0px; margin-bottom: 0px;margin-top:0px; margin-bottom:0px">
Check case.dmatup and dn.</p>
<p class="x_elementToProof" style="margin-top: 0px; margin-bottom: 0px;margin-top:0px; margin-bottom:0px">
***I do not know what to check, but they seem right<br>
</p>
<p class="x_elementToProof" style="margin-top: 0px; margin-bottom: 0px;margin-top:0px; margin-bottom:0px">
<br>
</p>
<p class="x_elementToProof" style="margin-top: 0px; margin-bottom: 0px;margin-top:0px; margin-bottom:0px">
Can you use the grep command on the commandline ?</p>
<p class="x_elementToProof" style="margin-top: 0px; margin-bottom: 0px;margin-top:0px; margin-bottom:0px">
***yes<br>
</p>
<p style="margin-top: 0px; margin-bottom: 0px;margin-top:0px; margin-bottom:0px">
<br>
</p>
<div class="x_x_moz-cite-prefix">Am 12.07.2023 um 04:30 schrieb delamora:<br>
</div>
<blockquote type="cite">
<div class="x_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_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_x_elementToProof" style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
struct file</div>
<div class="x_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_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_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_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_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_x_elementToProof x_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_x_elementToProof x_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_x_elementToProof x_x_ContentPasted0" style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
-----<br>
</div>
<div class="x_x_elementToProof x_x_ContentPasted0 x_x_ContentPasted1 x_x_ContentPasted2" style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
LAPW0 END
<div class="x_x_ContentPasted1">grep: No existe correspondencia.</div>
<div class="x_x_ContentPasted1">----- => grep: there is no correspondence</div>
<div class="x_x_ContentPasted1">just when it starts orb;</div>
<div class="x_x_ContentPasted1">----<br>
</div>
mar 11 jul 2023 20:05:42 CST> (x) lapw0 -p
<div class="x_x_ContentPasted2">mar 11 jul 2023 20:06:00 CST> (x) orb -up -p</div>
----</div>
<div class="x_x_elementToProof x_x_ContentPasted0 x_x_ContentPasted1 x_x_ContentPasted2" style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="x_x_elementToProof x_x_ContentPasted0 x_x_ContentPasted1 x_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_x_elementToProof x_x_ContentPasted0 x_x_ContentPasted1 x_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_x_elementToProof x_x_ContentPasted0 x_x_ContentPasted1 x_x_ContentPasted2" style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="x_x_elementToProof x_x_ContentPasted0 x_x_ContentPasted1 x_x_ContentPasted2" style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Pablo<br>
</div>
<div class="x_x_elementToProof x_x_ContentPasted0 x_x_ContentPasted1 x_x_ContentPasted2" style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<br>
<fieldset class="x_x_moz-mime-attachment-header"></fieldset>
<pre class="x_x_moz-quote-pre">_______________________________________________
Wien mailing list
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" class="x_x_moz-txt-link-abbreviated x_moz-txt-link-freetext" data-loopstyle="linkonly">Wien@zeus.theochem.tuwien.ac.at</a>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" data-auth="NotApplicable" class="x_x_moz-txt-link-freetext x_moz-txt-link-freetext">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" data-auth="NotApplicable" class="x_x_moz-txt-link-freetext x_moz-txt-link-freetext">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>
</pre>
</blockquote>
<pre class="x_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_x_moz-txt-link-abbreviated x_moz-txt-link-freetext" data-loopstyle="linkonly">peter.blaha@tuwien.ac.at</a>
WWW: <a href="http://www.imc.tuwien.ac.at" data-auth="NotApplicable" class="x_x_moz-txt-link-freetext x_moz-txt-link-freetext" data-loopstyle="linkonly">http://www.imc.tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" data-auth="NotApplicable" class="x_x_moz-txt-link-freetext x_moz-txt-link-freetext" data-loopstyle="linkonly">http://www.wien2k.at</a>
-------------------------------------------------------------------------</pre>
</div>
<br>
<fieldset class="x_moz-mime-attachment-header"></fieldset>
<pre class="x_moz-quote-pre">_______________________________________________
Wien mailing list
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" class="x_moz-txt-link-abbreviated" data-loopstyle="linkonly">Wien@zeus.theochem.tuwien.ac.at</a>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" data-auth="NotApplicable" class="x_moz-txt-link-freetext">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" data-auth="NotApplicable" class="x_moz-txt-link-freetext">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>
</pre>
</blockquote>
<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" data-loopstyle="linkonly">peter.blaha@tuwien.ac.at</a>
WWW: <a href="http://www.imc.tuwien.ac.at" data-auth="NotApplicable" class="x_moz-txt-link-freetext" data-loopstyle="linkonly">http://www.imc.tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" data-auth="NotApplicable" class="x_moz-txt-link-freetext" data-loopstyle="linkonly">http://www.wien2k.at</a>
-------------------------------------------------------------------------</pre>
</div>
</body>
</html>