<div dir="ltr">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"><br><div class="gmail_quote">On Wed, Nov 1, 2017 at 12:48 PM, Chouaib AHMANI FERDI <span dir="ltr"><<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">
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<div class="gmail_default" style="font-family:georgia,serif">Greetings wien2k users,</div>
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<div class="gmail_default" style="font-family:georgia,serif">I was hoping someone would help me with this issue.</div>
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<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
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<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>
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<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>
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<div style="font-family:georgia,serif" class="gmail_default">Thank you in advance.</div>
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<div style="font-family:georgia,serif" class="gmail_default">Faithfully,<span class="HOEnZb"><font color="#888888"><br>
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<div dir="ltr"><font style="background-color:rgb(255,255,255)" color="#0b5394" face="georgia, serif">AHMANI FERDI Chouaïb</font></div>
<div dir="ltr"><font style="background-color:rgb(255,255,255)" color="#0b5394" face="georgia, serif">"Laboratoire Matériaux Nanomatériaux Nanomagnétisme </font></div>
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<div dir="ltr"><span style="background-color:rgb(255,255,255)"><font color="#0b5394"><font face="georgia, serif">Université Mohammed V, </font><span style="font-family:georgia,serif;font-size:12.8px">Rabat. </span></font></span></div>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="font-size:12.8px">Professor Laurence Marks</span><br></div><div dir="ltr"><span style="font-size:12.8px">"Research is to see what everybody else has seen, and to think what nobody else has thought", </span><span style="font-size:12.8px">Albert Szent-Gyorgi</span><br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> ; <span style="font-size:12.8px">Corrosion in 4D: </span><a href="http://MURI4D.numis.northwestern.edu" style="font-size:12.8px" target="_blank">MURI4D.numis.northwestern.edu</a><div><span style="font-size:12.8px">Partner of the CFW 100% program for gender equity, </span><a href="http://www.cfw.org/100-percent" style="font-size:12.8px" target="_blank">www.cfw.org/100-percent</a></div><div>Co-Editor, Acta Cryst A</div></div></div></div></div></div></div></div></div></div></div>
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