<html><body><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 friend</span></div><div 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;" dir="ltr"><span>I do your suggestions, but I have same errors.</span></div><div 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;" dir="ltr"><span>in your openion , what should I do?<img src="https://s.yimg.com/ok/u/assets/img/emoticons/emo2.gif" alt="*:( sad" title="*:( sad"></span></div><div> </div><div><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></div></div><div><br></div> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif; font-size: 14px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif; font-size: 16px;"> <div dir="ltr"> <hr size="1"> <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> Monday, 10 November 2014, 6:20:31<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)<br> </font> </div> <div
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<div>Dear Mona,</div>
<div> 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> 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>
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<div> Saludos</div>
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<div> Pablo<br clear="none">
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<div dir="ltr" id="yiv3449249044divRplyFwdMsg"><font style="font-size:11pt;" color="#000000" face="Calibri, sans-serif"><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> lunes, 10 de noviembre de 2014 12:22 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>
<div>
<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>
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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 clear="none">
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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>
<div>
<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">
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<font face="Arial" size="2"><b><span style="font-weight:bold;">From:</span></b> delamora <delamora@unam.mx><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> Saturday, 8 November 2014, 6:56:18<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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<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">
</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);">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>
<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">
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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);"><br clear="none">
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<div dir="ltr" id="yiv3449249044divRplyFwdMsg"><font style="font-size:11pt;" color="#000000" face="Calibri, sans-serif"><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>
<div>
<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>
<div> <br clear="none">
</div>
<div>
<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>
<div><br clear="none">
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<div style="font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:14px;">
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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">
</font></div>
<div class="yiv3449249044y_msg_container"><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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