Dear Saptrishi,<br><br> Have u done nscf ??<br><br>for PDOS you have to do the three things<br><br>first do scf<br>second do nscf (with nbnd option )<br>third run the projwfc.x<br><br>and for the plottings of files like <br>
<pre><i><i>pdos_atm#1(Zn)_wfc#2(s)</i></i></pre>
u can use gnuplot etc.<br><br>for the analysis u can read the forum and i am pasting one of the explanation for you<br><pre>On Gio, Settembre 4, 2008 05:31, wangqj1 wrote:<br>><i><br></i>><i> Dear all<br></i>><i> After I used projwfc.x ,I got the pdos of every atom ,but I don't<br>
</i>><i> know the signification of the following characters of<br></i>><i> pdos_atm#1(Zn)_wfc#1(d) and pdos_atm#1(Zn)_wfc#2(s).<br></i><br>><i> pdos_atm#1(Zn)_wfc#1(d)<br></i>projected dos of atom number 1 (Zinc) wavefunction number 1 (d-orbital)<br>
<br>><i> pdos_atm#1(Zn)_wfc#2(s)<br></i>projected dos of atom number 1 (Zinc) wavefunction number 2 (s-orbital)<br><br>Each file contains 3 + (2l+1) columns, where l is the angular momentum of<br>its specific wavefunction. The first column is the energy. The second and<br>
third are the total spin up and spin down dos; where "total" means its<br>summed over all values of m; than you find the projected dos for each<br>value of m, up and down, one at a time.<br><br>e.g. for a p orbital you have p_x, p_y and p_z orbitals:<br>
<br># E(eV) ldosup(E) ldosdw(E) pdosup(E) pdosdw(E) pdosup(E)...<br>energy [sum_xyz p up] [sum_xyz p down] [p_z up] [p_z down] [p_x up]...<br><br>I hope I was clear, regards<br><br>-- <br>Lorenzo Paulatto<br>
SISSA & DEMOCRITOS (Trieste)<br>phone: +39 040 3787 511<br>skype: paulatz<br>www: <a href="http://people.sissa.it/%7Epaulatto/">http://people.sissa.it/~paulatto/</a><br><br>===================================<br><br>
</pre><br><br> <br>for more help. please provide your input file. In that case , people may be able to help you more<br><br>take care,<br>Dev,<br>Univeristy of Delhi .<br><br><div class="gmail_quote">On Wed, Oct 14, 2009 at 10:06 PM, Shaptrishi Sharma <span dir="ltr"><<a href="mailto:sh.shapt@gmail.com">sh.shapt@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Hi QE Users,<br>
<br>
I want to calculate the projected density of states for my system in
quantum espresso. I have already calculate band structure . However
honestly speaking I ahve not understood the concept of projectd density
of states. Can anyone please give me some links and ideas about PDOS.
Also how to calculate PDOS from band structure. I tried by
running projwfc.x still I did not get my result.<br>
<br>
Thanks<br><font color="#888888">
<br>
SS<br>
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