<div>Thank you for your reply.</div><div><br></div><div>I tried the conversions between struct and cif files, but the structures remains the same. 336 atomes!</div><div><br></div><div>I don't have MPI installed because I never had to use it, will it allow for example to run lapw0 on multiple cores in my single PC ? </div><div><br></div><div>Faithfully,</div><div><br></div><div><br></div><div><br><div class="gmail_quote"><div>On Thu, Nov 2, 2017 at 5:52 PM Laurence Marks <<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div>This is going to be tough! For the start, I would check the structure. Do "x struct2cif" then cif2struct case.cif. I am sure there is more symmetry than P1.<div><br></div><div>Next, you need mpi. Without it, give up.</div></div><div class="gmail_extra"><br><div class="gmail_quote"></div></div><div class="gmail_extra"><div class="gmail_quote">On Nov 2, 2017 12:50 PM, "Chouaib AHMANI FERDI" <<a href="mailto:ahmaniferdichouaib@gmail.com" target="_blank">ahmaniferdichouaib@gmail.com</a>> wrote:<br type="attribution"></div></div><div class="gmail_extra"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div>
<div>
<div class="gmail_default" style="font-family:georgia,serif">Thank you very much for your response,</div>
<div class="gmail_default" style="font-family:georgia,serif"><br>
</div>
<div class="gmail_default" style="font-family:georgia,serif">I have tried to reduce size of the supercell and ended with 336 atoms. I have done what you said and accepted the symmetry proposed by sgroup (it was 1_P1, I don't know if it is any different from
P) now the initialization phase is done successfully, but it is taking too long. (Lapw0 : 50 min, 5.5 Gb of RAM, dstart : 40 min)</div>
<div class="gmail_default" style="font-family:georgia,serif">I have a single PC with Intel Xeon 24 cores with each have frequencies ranging from 1600 Mhz to 2900 Mhz and 48 Gb of RAM</div>
<div class="gmail_default" style="font-family:georgia,serif">How can I make the most of it and shorten the calculation time ? especially since I can only run Lapw0 in one single core.</div>
<div class="gmail_default" style="font-family:georgia,serif"><br>
</div>
<div class="gmail_default" style="font-family:georgia,serif">Faithfully, </div>
</div>
<img src="https://my-email-signature.link/signature.gif?u=139409&e=12909537&v=233e3dc868df3b9fffbae4a33b7667f3cd1c590fdd6e66a22c48678dc39f3e1a" style="width:0;max-height:0;overflow:hidden">
</div></blockquote></div></div><div class="gmail_extra"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="gmail_extra"><div class="gmail_quote">On Wed, Nov 1, 2017 at 5:57 PM, Laurence Marks <span>
<<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>></span> wrote:<br>
</div></div></div></blockquote></div></div><div class="gmail_extra"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="gmail_extra"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>Obviously something is very wrong, so you should not move forward until you have worked out what and obtained a reasonable starting density.
<div><br>
</div>
<div>Probably something is wrong with how you setup the cell (case.struct), and going for 0.5% doping is probably too bold. (Unless you have considerable computer resources available it will take forever or not run.)</div>
<div><br>
</div>
<div>I suggest starting with something more modest, for instance a 2x2x2 cell so only 1/8 of sites is doped. Use the symmetry that Wien2k finds, don't stay with P1. You will have to learn how to handle the Ln since the 4f electrons are nasty. Start small first,
later decide if you really need to go large.</div>
</div>
<div class="gmail_extra">
<div>
<div class="m_-8904270400944121221m_353167927836815588h5"><br>
<div class="gmail_quote">On Wed, Nov 1, 2017 at 12:48 PM, Chouaib AHMANI FERDI <span>
<<a href="mailto:ahmaniferdichouaib@gmail.com" target="_blank">ahmaniferdichouaib@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div>
<div class="gmail_default" style="font-family:georgia,serif">Greetings wien2k users,</div>
<div class="gmail_default" style="font-family:georgia,serif"><br>
</div>
<div class="gmail_default" style="font-family:georgia,serif">I was hoping someone would help me with this issue.</div>
<div class="gmail_default" style="font-family:georgia,serif"><br>
</div>
<div class="gmail_default" style="font-family:georgia,serif">I was trying to run a doped structure by substituting 0.5 % of Fe atoms with Rare Earth elements, which led me to construct a cell with 200 Fe atoms to allow me to substitute 1 Fe atom with a rare
earth element, the supercell contains now 672 atoms. During the initialization phase, I ran Instgen_lapw, it printed a message : word too long. I continued with lstart and that is the output I get for Fe atom
<br>
</div>
<div class="gmail_default" style="font-family:georgia,serif"><br>
</div>
<div class="gmail_default" style="font-family:georgia,serif">
<pre>Atomic configuration for atom: Fe1 Z= 26.00
E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state
1S -574.465563 -573.811605 1.00 1.00 1.0000 T
2S -112.207783 -111.044997 1.00 1.00 1.0000 T
2P* -105.501253 -104.116713 1.00 1.00 1.0000 T
2P -104.461405 -103.084982 2.00 0.00 1.0000 T
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 8.00000000000000 26
NUMBER OF ELECTRONS NE IZ 62.0000000000000 26
NUMBER OF ELECTRONS NE IZ 64.0000000000000 26
LSTART ENDS
10.9u 0.1s 0:11.05 99.9% 0+0k 0+58160io 0pf+0w</pre>
</div>
<div><br>
</div>
<div>
<div style="font-family:georgia,serif" class="gmail_default">Do I take it from this results that the supercell is very large ? If so, Is there any other way to do the doping of 0.5 % ?</div>
<div style="font-family:georgia,serif" class="gmail_default"><br>
</div>
<div style="font-family:georgia,serif" class="gmail_default">Thank you in advance.</div>
<div style="font-family:georgia,serif" class="gmail_default"><br>
</div>
<div style="font-family:georgia,serif" class="gmail_default">Faithfully,<span class="m_-8904270400944121221m_353167927836815588m_2375990680746041683HOEnZb"><font color="#888888"><br>
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