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<p>Dear Mona,</p>
<p> 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.</p>
<p> 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.</p>
<p><br>
</p>
<p> Saludos</p>
<p><br>
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<p><br>
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<p> Pablo<br>
</p>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>De:</b> wien-bounces@zeus.theochem.tuwien.ac.at <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de Mona Rahimian <rahimian91@ymail.com><br>
<b>Enviado:</b> lunes, 10 de noviembre de 2014 12:22 a.m.<br>
<b>Para:</b> A Mailing list for WIEN2k users<br>
<b>Asunto:</b> Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)</font>
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<div dir="ltr"><span>hi</span></div>
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<span>I relax my supercell. when I want to initial my nano layer, I have this error in nn</span></div>
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<span>" case.inst not consistent with Z <br>
</span></div>
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<span>edit case.inst and rerun lstart:</span></div>
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<span>which parameter should be chang?</span></div>
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<span>thanks</span></div>
<div> </div>
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<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>
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<font face="Arial" size="2"><b><span style="font-weight:bold">From:</span></b> delamora <delamora@unam.mx><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> Saturday, 8 November 2014, 6:56:18<br>
<b><span style="font-weight:bold">Subject:</span></b> Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)<br>
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<div>the forces are in <>.scf, so you can look at the end of that file or<br clear="none">
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<div>grepline :for <span style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:16px; background-color:rgb(255,255,255)"><>.scf</span> 10<br clear="none">
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<div>where <span style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:16px; background-color:rgb(255,255,255)"><>.scf =<span style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:16px; background-color:rgb(255,255,255)">> real name of
scf</span></span><br clear="none">
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<div><span style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:16px; background-color:rgb(255,255,255)"><span style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:16px; background-color:rgb(255,255,255)">10 <span style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:16px; background-color:rgb(255,255,255)">=</span><span style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:16px; background-color:rgb(255,255,255)">></span>
# of lines you want to see. "grepline" lists the last '#' lines of the "<span style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:16px; background-color:rgb(255,255,255)"><>.scf</span>" file that have ':for' or :FOR', so you will see the results
of the last iteration, but posibly of earlier iterations as well.</span></span></div>
<div><span style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:16px; background-color:rgb(255,255,255)"><span style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:16px; background-color:rgb(255,255,255)"><br clear="none">
</span></span></div>
<div><span style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:16px; background-color:rgb(255,255,255)"><span style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:16px; background-color:rgb(255,255,255)">the numbers you will see are
not '0' but small ~ 1-5, 5 is fair, 1 is good.</span></span></div>
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<div dir="ltr" id="yiv0747371345divRplyFwdMsg"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>De:</b> wien-bounces@zeus.theochem.tuwien.ac.at <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de Mona Rahimian <rahimian91@ymail.com><br clear="none">
<b>Enviado:</b> sábado, 08 de noviembre de 2014 01:49 a.m.<br clear="none">
<b>Para:</b> A Mailing list for WIEN2k users<br clear="none">
<b>Asunto:</b> Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)</font>
<div> </div>
</div>
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<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>how can I sure, force in my supercell is 0 and it is relax?</span></div>
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<span>thanks</span></div>
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<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 address:rahimian91@ymail.com <br clear="none">
</div>
</div>
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<font face="Arial" size="2"><b><span style="font-weight:bold">From:</span></b> Stefaan Cottenier <Stefaan.Cottenier@UGent.be><br clear="none">
<b><span style="font-weight:bold">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
<br clear="none">
<b><span style="font-weight:bold">Sent:</span></b> Wednesday, 29 October 2014, 0:12:46<br clear="none">
<b><span style="font-weight:bold">Subject:</span></b> Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)<br clear="none">
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> I want to start relax calculation for my supercell.<br clear="none">
> I dont know what should I do?<br clear="none">
> help me.<br clear="none">
<br clear="none">
step 1: read the usersguide (search for the keywords 'relax' or 'optim')<br clear="none">
<br clear="none">
step 2: study Peter's wien2k workshop slides at <br clear="none">
<a rel="nofollow" shape="rect" target="_blank" href="http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/">http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/
</a>, in <br clear="none">
particular<br clear="none">
<br clear="none">
<a rel="nofollow" shape="rect" target="_blank" href="http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/WIEN2k-getting_started.pdf">http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/WIEN2k-getting_started.pdf
</a><br clear="none">
: this one contains information about a.o. relaxation<br clear="none">
<br clear="none">
<a rel="nofollow" shape="rect" target="_blank" href="http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/Exercises_13.pdf">http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/Exercises_13.pdf
</a><br clear="none">
: this one contains exercises about a.o. relaxation<br clear="none">
<br clear="none">
After having done this, most likely your question will have been solved.<br clear="none">
<br clear="none">
Stefaan
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