<html><head></head><body><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div><div>Respected P.Blaha,</div><div><br></div><div>Thanks for guiding me, i was really not doing it in proper way.</div><div><br></div><div>so this time i plotted PDOS in states/Ry and select range<br></div><div>use command <br></div><div>x lapw2 -all 0.69 0.82 -up -so -p</div><div><br></div><div>still scf2up file is empty</div><div><br></div><div><span> Bandranges (emin - emax) and occupancy:<br> Energy to separate low and high energystates: 0.12981<br><br><br>:NOE : NUMBER OF ELECTRONS = 249.000<br><br>:FER : F E R M I - ENERGY = 0.8260000000<br>:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5</span><br></div><div><br></div><div>BUSHRA<br></div><div class="ydp949aa0c0signature"><font style="font-style:italic;text-decoration:underline;color:rgb(255, 0, 0);background-color:rgb(160, 64, 255);" size="3"><span style="font-family:verdana, helvetica, sans-serif;"><img src="http://mail.yimg.com/us.yimg.com/i/mesg/tsmileys2/01.gif" data-inlineimagemanipulating="true" draggable="false" class=""></span></font><hr style="width:100%;min-height:2px;"><font style="font-style:italic;text-decoration:underline;color:rgb(255, 0, 0);background-color:rgb(160, 64, 255);" size="3"><span style="font-family:verdana, helvetica, sans-serif;"></span></font></div></div>
<div><br></div><div><br></div>
</div><div id="yahoo_quoted_1911012508" class="yahoo_quoted">
<div style="font-family:'Helvetica Neue', Helvetica, Arial, sans-serif;font-size:13px;color:#26282a;">
<div>
On Wednesday, July 11, 2018, 5:31:36 AM GMT+5, BUSHRA SABIR <b_sabir437@yahoo.com> wrote:
</div>
<div><br></div>
<div><br></div>
<div><div id="yiv4750151144"><div><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div><div>Reapected P.Blaha, Gavin abo and wien2k users,</div><div><br></div><div>i am interested to plot spin/total density at different point across valance and conduction bands.</div><div>as suggested by Blaha, i need to plot PDOS and select the corresponding energy window to see spin/total density,</div><div><br></div><div>I ploted PDOS in eV and selected the region -1.5eV to 0.2eV and now using this energy window in electron density in Rydberg</div><div><span>x lapw2 -all -0.11 0.14 -up -so -p</span></div><div><span><br></span></div><div><span><br></span></div><div><span>but it is taking more than 1 hr and 1p.scf2up file is empty</span></div><div><span>what should i do?</span></div><div><span><br></span></div><div><span>scf2up file:<br></span></div><div><span><br></span></div><div><span></span><span> Bandranges (emin - emax) and occupancy:<br> Energy to separate low and high energystates: -0.39074<br><br><br>:NOE : NUMBER OF ELECTRONS = 249.000<br><br>:FER : F E R M I - ENERGY = 0.1400000000<br></span><div><span>:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5</span></div><div><span></span><br></div><div><br></div><div><br></div><div>Bushra Sabir<br></div><span><br></span><br></div><div><br></div><div class="yiv4750151144ydpeb7d9dfcsignature"><font style="font-style:italic;text-decoration:underline;color:rgb(255, 0, 0);background-color:rgb(160, 64, 255);" size="3"><span style="font-family:verdana, helvetica, sans-serif;"><img src="http://mail.yimg.com/us.yimg.com/i/mesg/tsmileys2/01.gif"></span></font><hr style="width:100%;min-height:2px;"><font style="font-style:italic;text-decoration:underline;color:rgb(255, 0, 0);background-color:rgb(160, 64, 255);" size="3"><span style="font-family:verdana, helvetica, sans-serif;"></span></font></div></div></div></div></div></div></div>
</div>
</div></div></body></html>