<div dir="auto">Yes, you just have to use the same U order.<br><br><div data-smartmail="gmail_signature">--<br>Professor Laurence Marks (Laurie)<br>Department of Materials Science and Engineering, Northwestern University<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Jul 17, 2023, 13:30 delamora <<a href="mailto:delamora@unam.mx">delamora@unam.mx</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Thank you Prof Marks,</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
But what would happen if</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Gd is in positions: 1, 2, 5</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Ni is in position: 3, 4</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Gd, Gd, Ni, Ni, Gd</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Would it work?</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<br>
</div>
<div id="m_-946546648888594046appendonsend"></div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Pablo<br>
</div>
<hr style="display:inline-block;width:98%">
<div id="m_-946546648888594046divRplyFwdMsg" dir="ltr">The atoms used have to be ordered from small to large. So 1,2,3,4 is OK, as is 1,3,6,7. 1,3,7,6 won't work, as you have found out.
<div>
<div dir="auto"><br>
</div>
<div dir="auto">It has to do with how the relevant code is written in lapw1, lapw2 and orb (I don't think it matters for the mixer). <br>
<br>
<div data-smartmail="gmail_signature" dir="auto">--<br>
Professor Laurence Marks (Laurie)<br>
Department of Materials Science and Engineering, Northwestern University<br>
<a href="http://www.numis.northwestern.edu" target="_blank" rel="noreferrer">www.numis.northwestern.edu</a><br>
"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div>
</div>
</div>
</div>
<div><br>
<div>
<div dir="ltr">On Sun, Jul 16, 2023, 19:38 delamora <<a href="mailto:delamora@unam.mx" target="_blank" rel="noreferrer">delamora@unam.mx</a>> wrote:<br>
</div>
<blockquote style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Prof Blaha,</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Thank again for your reply.</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
I found what was wrong;</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
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)">
Gd, Gd, Ni, Ni, O,...</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
and in <br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
init_orb -orb</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
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)">
-------------<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
1 4 0 nmod, natorb, ipt
<div>PRATT 1.0 </div>
<div>1 1 3 index of atom, number of l, l</div>
<div>2 1 3 index of atom, number of l, l</div>
<div>3 1 2</div>
<div>4 1 2</div>
<div> 1 nsic 0..AMF, 1..SIC, 2..HFM<span style="font-size:12pt"></span><span style="font-size:12pt"></span></div>
<div> 0.338 0 U J (Ry)</div>
<div> 0.338 0 U J (Ry)</div>
<div> 0.257 0 U J (Ry)</div>
<div> 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)">
-------------</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
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)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
but if I put Ni first and Gd second I got the problem I reported
<div style="font-size:12pt"><span></span><span>-------------</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)">
1 4 0 nmod, natorb, ipt
<div>PRATT 1.0 </div>
<div>3 1 2 index of atom, number of l, l</div>
<div>4 1 2 index of atom, number of l, l</div>
<div>1 1 3 index of atom, number of l, l</div>
<div>2 1 3 index of atom, number of l, l</div>
<div> 1 nsic 0..AMF, 1..SIC, 2..HFM</div>
<div> 0.257 0 U J (Ry)</div>
<div> 0.257 0 U J (Ry)</div>
<div> 0.337 0 U J (Ry)</div>
<div> 0.337 0 U J (Ry)
<div style="font-size:12pt"><span></span></div>
<div style="font-size:12pt">-------------</div>
</div>
<div><span style="font-size:12pt">here the atoms are not in order <span style="font-size:12pt">
3 Ni 4 Ni</span> 1 Gd 2 Gd</span></div>
<div><span style="font-size:12pt">and in this case it stops when it comes to run "orb" after "lapw0"</span></div>
<div><span style="font-size:12pt"><br>
</span></div>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<span style="font-size:12pt">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)">
<span style="font-size:12pt">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)">
<span style="font-size:12pt">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)">
<span style="font-size:12pt">Would it work?</span></div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<span style="font-size:12pt">I have not tried.</span></div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<span style="font-size:12pt"><br>
</span></div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<span style="font-size:12pt">Yours <br>
</span></div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<span style="font-size:12pt">Pablo de la Mora<br>
</span></div>
<div id="m_-946546648888594046x_m_2158012120681322370appendonsend"></div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<br>
</div>
<hr style="display:inline-block;width:98%">
<div id="m_-946546648888594046x_m_2158012120681322370divRplyFwdMsg" dir="ltr">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>Am 12.07.2023 um 19:50 schrieb delamora:<br>
</div>
<blockquote type="cite">
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Prof Blaha,</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Thank for your reply;<br>
</div>
<div id="m_-946546648888594046x_m_2158012120681322370x_divRplyFwdMsg" dir="ltr">
<div> ----------</div>
</div>
<div>
<p style="margin-top:0px;margin-bottom:0px;margin-top:0px;margin-bottom:0px">Did you check case.inorb and indmc ?</p>
<p style="margin-top:0px;margin-bottom:0px;margin-top:0px;margin-bottom:0px">***yes, they seem fine<br>
</p>
<p style="margin-top:0px;margin-bottom:0px;margin-top:0px;margin-bottom:0px"><br>
</p>
<p style="margin-top:0px;margin-bottom:0px;margin-top:0px;margin-bottom:0px">Check case.dmatup and dn.</p>
<p 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 style="margin-top:0px;margin-bottom:0px;margin-top:0px;margin-bottom:0px"><br>
</p>
<p style="margin-top:0px;margin-bottom:0px;margin-top:0px;margin-bottom:0px">Can you use the grep command on the commandline ?</p>
<p 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>Am 12.07.2023 um 04:30 schrieb delamora:<br>
</div>
<blockquote type="cite">
<div 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 style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
So I have the <br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
struct file</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
then I initiate the calculation <br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
then I run <br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
init_orb -orb</div>
<div 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 style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
so I put</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
nohup runsp -orb -p &</div>
<div 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 style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
-----<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
LAPW0 END
<div>grep: No existe correspondencia.</div>
<div>----- => grep: there is no correspondence</div>
<div>just when it starts orb;</div>
<div>----<br>
</div>
mar 11 jul 2023 20:05:42 CST> (x) lapw0 -p
<div>mar 11 jul 2023 20:06:00 CST> (x) orb -up -p</div>
----</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<br>
</div>
<div 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 style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
the system has no inversion</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Pablo<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<br>
</div>
<br>
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