<div dir="ltr"><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,<br></div><br></div><div><br></div>-- <br><div class="gmail-m_-2375366624881425254gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><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><div dir="ltr"><font style="background-color:rgb(255,255,255)" color="#0b5394" face="georgia, serif"> et Enseignement des Sciences"<br></font></div><div dir="ltr"><font style="background-color:rgb(255,255,255)" color="#0b5394" face="georgia, serif">Ecole Normale Supérieure</font></div><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><div dir="ltr"><div><span style="background-color:rgb(255,255,255)"><font color="#0b5394"><font face="georgia, serif">Tel : </font><font face="trebuchet ms, sans-serif">+212 6 94 59 57 60</font></font></span></div><div><span style="background-color:rgb(255,255,255)"><font color="#0b5394"><br></font></span></div><div><font face="trebuchet ms, sans-serif"><br></font></div></div></div></div></div></div></div></div></div></div></div>
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