<div dir="ltr"><div class="gmail_default" style="font-family:garamond,serif;font-size:large;color:rgb(0,0,0)">I am sorry, I forgot to attached my calculated DOS. Here I attached a picture with my obtained DOS, where you can see that there is no contributions from both Na and Cl to the conduction band region. </div>
<div class="gmail_extra"><br></div><div class="gmail_extra"><div class="gmail_default" style="font-family:garamond,serif;font-size:large;color:rgb(0,0,0)"><strong style="font-size:small;font-family:Verdana,Arial,Helvetica,sans-serif;color:rgb(34,34,34)"><span style="font-family:georgia,palatino"><div class="gmail_default" style="font-family:garamond,serif;font-size:large;color:rgb(0,0,0);display:inline">
</div>--</span></strong></div><p style="color:rgb(80,0,80);font-size:13px;font-family:Verdana,Arial,Helvetica,sans-serif;margin:0px"><font color="#000000"><span style="font-size:small"><strong><span style="font-family:georgia,palatino">Sincerely yours,</span></strong></span><br>
<span style="font-size:small"><strong><span style="font-family:georgia,palatino">Alexander G. Kvashnin </span></strong></span></font></p><table border="0" style="color:rgb(80,0,80);font-size:13px;font-family:Verdana,Arial,Helvetica,sans-serif">
<tbody><tr><td><div><span style="font-size:small"><strong><span style="font-family:georgia,palatino"><font color="#000000">=====================================================<br>PhD Student <br>Moscow Institute of Physics and Technology <a href="http://s.wisestamp.com/links?url=http%3A%2F%2Fmipt.ru%2F&sn=" target="_blank">http://mipt.ru/</a></font></span></strong></span></div>
<div><span style="font-size:small"><strong><span style="font-family:georgia,palatino"><font color="#000000">141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia</font></span></strong></span></div></td><td><span style="font-family:georgia,palatino;font-size:x-small"><strong><font color="#000000"><br>
</font></strong></span></td></tr><tr><td><span style="font-size:small"><strong><span style="font-family:georgia,palatino"><font color="#000000">Junior research scientist<br>Technological Institute for Superhard <br>and Novel Carbon Materials <a href="http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.tisnum.ru%2F&sn=" target="_blank">http://www.tisnum.ru/</a><a href="http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.ntcstm.troitsk.ru%2F&sn=" target="_blank"><br>
</a>142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia<br>=====================================================</font></span></strong></span></td><td><span style="font-family:georgia,palatino;font-size:x-small"><strong><font color="#000000"><br>
</font></strong></span></td></tr></tbody></table><div class="gmail_default" style="font-family:garamond,serif;font-size:large;color:rgb(0,0,0)"></div><br><br><div class="gmail_quote">On 4 April 2014 12:43, Alexander G. Kvashnin <span dir="ltr"><<a href="mailto:agkvashnin@gmail.com" target="_blank">agkvashnin@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex"><div dir="ltr"><div style="font-size:large;font-family:garamond,serif">
Dear QE users,</div><div style="font-size:large;font-family:garamond,serif">
<br></div><div style="font-size:large;font-family:garamond,serif">I tried to calculate PDOS for simple cubic NaCl structure. I performed an optimization vc-relax with 6x6x6 k-points, than I made scf calculations, nscf calculations and after that I ran projwfc to plot PDOS. </div>
<div style="font-size:large;font-family:garamond,serif">My question is why when I plotted DOS_Na+DOS_Cl it differs from the total DOS for whole system, specially in conduction band?</div>
<div style="font-size:large;font-family:garamond,serif"><br></div><div style="font-size:large;font-family:garamond,serif">Here is my nscf file and input file for projfwc:</div>
<div style="font-size:large;font-family:garamond,serif"><br></div><div><div><font color="#000000" face="garamond, serif" size="4"> &control</font></div>
<div><font color="#000000" face="garamond, serif" size="4"> calculation='nscf'</font></div><div><font color="#000000" face="garamond, serif" size="4"> restart_mode='restart',</font></div>
<div><font color="#000000" face="garamond, serif" size="4"> tstress = .true.</font></div><div><font color="#000000" face="garamond, serif" size="4"> tprnfor = .true.</font></div>
<div><font color="#000000" face="garamond, serif" size="4"> prefix='nacl',</font></div><div><font color="#000000" face="garamond, serif" size="4"> pseudo_dir = '.',</font></div>
<div><font color="#000000" face="garamond, serif" size="4"> outdir='.',</font></div><div><font color="#000000" face="garamond, serif" size="4"> nstep = 200 </font></div>
<div><font color="#000000" face="garamond, serif" size="4"> /</font></div><div><font color="#000000" face="garamond, serif" size="4"> &system</font></div><div>
<font color="#000000" face="garamond, serif" size="4"> nosym = .false.,</font></div><div><font color="#000000" face="garamond, serif" size="4"> ibrav = 1,</font></div>
<div><font color="#000000" face="garamond, serif" size="4"> nat = 4,</font></div><div><font color="#000000" face="garamond, serif" size="4"> ntyp = 2,</font></div>
<div><font color="#000000" face="garamond, serif" size="4"> ecutwfc = 30,</font></div><div><font color="#000000" face="garamond, serif" size="4"> celldm(1) = 10.750047341391399,</font></div>
<div><font color="#000000" face="garamond, serif" size="4"> occupations = 'tetrahedra',</font></div><div><span style="font-size:large;font-family:garamond,serif"> /</span><br>
</div><div><font color="#000000" face="garamond, serif" size="4"> &electrons</font></div><div><font color="#000000" face="garamond, serif" size="4"> conv_thr = 1.0d-8</font></div>
<div><font color="#000000" face="garamond, serif" size="4"> mixing_beta = 0.7</font></div><div><font color="#000000" face="garamond, serif" size="4"> electron_maxstep = 300</font></div>
<div><font color="#000000" face="garamond, serif" size="4"> /</font></div><div><span style="font-size:large;font-family:garamond,serif">ATOMIC_SPECIES</span><br>
</div><div><font color="#000000" face="garamond, serif" size="4"> Na 22.9897 Na.pbe-sp-van_ak.UPF</font></div><div><font color="#000000" face="garamond, serif" size="4"> Cl 35.4527 Cl.pbe-n-van.UPF</font></div>
<div><font color="#000000" face="garamond, serif" size="4">ATOMIC_POSITIONS crystal</font></div><div><font color="#000000" face="garamond, serif" size="4">Na -0.500000000 -0.500000000 0.000000000</font></div>
<div><font color="#000000" face="garamond, serif" size="4">Na -0.500000000 0.000000000 -0.500000000</font></div><div><font color="#000000" face="garamond, serif" size="4">Cl -0.500000000 0.000000000 0.000000000</font></div>
<div><font color="#000000" face="garamond, serif" size="4">Cl -0.500000000 -0.500000000 -0.500000000</font></div><div><font color="#000000" face="garamond, serif" size="4">Cl 0.000000000 -0.500000000 0.000000000</font></div>
<div><font color="#000000" face="garamond, serif" size="4">Cl 0.000000000 0.000000000 -0.500000000</font></div><div><font color="#000000" face="garamond, serif" size="4">Na 0.000000000 0.000000000 0.000000000</font></div>
<div><font color="#000000" face="garamond, serif" size="4">Na 0.000000000 -0.500000000 -0.500000000</font></div><div><font color="#000000" face="garamond, serif" size="4">K_POINTS automatic </font></div>
<div><font color="#000000" face="garamond, serif" size="4"> 6 6 6 0 0 0</font></div><div style="font-size:large;font-family:garamond,serif"><br></div><div><div><font color="#000000" face="garamond, serif" size="4"> &inputpp</font></div>
<div><font color="#000000" face="garamond, serif" size="4"> outdir='./'</font></div><div><font color="#000000" face="garamond, serif" size="4"> prefix='nacl'</font></div><div><font color="#000000" face="garamond, serif" size="4"> ngauss=1, degauss=0.02</font></div>
<div><font color="#000000" face="garamond, serif" size="4"> DeltaE=0.05</font></div><div><font color="#000000" face="garamond, serif" size="4"> Emin=-15.0, Emax=15.0,</font></div><div><font color="#000000" face="garamond, serif" size="4"> filpdos='nacl.k'</font></div>
<div><font color="#000000" face="garamond, serif" size="4"> /</font></div><div style="font-size:large;font-family:garamond,serif"><br></div></div><div style="font-size:large;font-family:garamond,serif">
<br></div><div style="font-size:large;font-family:garamond,serif">Any suggestion are welcome!</div><div style="font-size:large;font-family:garamond,serif">Thank you in advance!</div><div style="font-size:large;font-family:garamond,serif">
<div style="color:rgb(80,0,80)"> <strong style="font-size:small;font-family:Verdana,Arial,Helvetica,sans-serif;color:rgb(34,34,34)"><span style="font-family:georgia,palatino"><div class="gmail_default" style="font-family:garamond,serif;font-size:large;color:rgb(0,0,0);display:inline">
</div>--</span></strong></div>
<p style="color:rgb(80,0,80);font-size:13px;font-family:Verdana,Arial,Helvetica,sans-serif;margin:0px"><font color="#000000"><span style="font-size:small"><strong><span style="font-family:georgia,palatino">Sincerely yours,</span></strong></span><br>
<span style="font-size:small"><strong><span style="font-family:georgia,palatino">Alexander G. Kvashnin </span></strong></span></font></p><table border="0" style="color:rgb(80,0,80);font-size:13px;font-family:Verdana,Arial,Helvetica,sans-serif">
<tbody><tr><td><div><span style="font-size:small"><strong><span style="font-family:georgia,palatino"><font color="#000000">=====================================================<br>PhD Student <br>Moscow Institute of Physics and Technology <a href="http://s.wisestamp.com/links?url=http%3A%2F%2Fmipt.ru%2F&sn=" target="_blank">http://mipt.ru/</a></font></span></strong></span></div>
<div><span style="font-size:small"><strong><span style="font-family:georgia,palatino"><font color="#000000">141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia</font></span></strong></span></div></td><td><span style="font-family:georgia,palatino;font-size:x-small"><strong><font color="#000000"><br>
</font></strong></span></td></tr><tr><td><span style="font-size:small"><strong><span style="font-family:georgia,palatino"><font color="#000000">Junior research scientist<br>Technological Institute for Superhard <br>and Novel Carbon Materials <a href="http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.tisnum.ru%2F&sn=" target="_blank">http://www.tisnum.ru/</a><a href="http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.ntcstm.troitsk.ru%2F&sn=" target="_blank"><br>
</a>142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia<br>=====================================================</font></span></strong></span></td><td><span style="font-family:georgia,palatino;font-size:x-small"><strong><font color="#000000"><br>
</font></strong></span></td></tr></tbody></table></div><div style="font-size:large;font-family:garamond,serif"><br></div><div style="font-size:large;font-family:garamond,serif"><br></div>
<div style="font-size:large;font-family:garamond,serif"><br></div></div></div>
</blockquote></div><br></div></div>