<div dir="ltr"><div><div><div><div><div><div><div><div>Dear Celio Angel,<br><br></div> As you see on the second line, the columns are:<br></div>1: Index of "molecular" orbital<br></div>2: Kohn-Sham eigenvalue in Hartree atomic units; like you say, one could use these values to evaluate the total DOS<br>
</div>3: Occupation number: In molecular systems usually two or zero if spin polarisation is not employed, one or zero with spin, and something in between close to the Fermi energy if calculating metallic systems with broadening of the occupation numbers<br>
</div>4: PDOS, or more precisely the coefficient for s-type wave functions on this particular orbital<br></div>5: As above, but for p<br></div>6: As above, but for d<br>...<br><br><br></div><div> If needed, one can also ask for splitting between the different m components. So, with these results one can broaden the discrete values and plot either the total or projected DOS'es.<br>
<br></div><div> Greetings from Zurich,<br><br></div><div> apsi<br></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">2014-06-14 12:39 GMT+02:00 celio angel <span dir="ltr"><<a href="mailto:adil.e...@gmail.com" target="_blank">adil.e...@gmail.com</a>></span>:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"> Dear all users CP2K. <span lang="en"><span>I want to</span> <span>calculate the density</span> <span>of my system</span> <span>which contains two</span> <span>element</span> <span>and I have two</span> <span>file with the</span> <span>extension.</span> <span>PDOS</span><span>.</span> <span>but I</span> <span>do not know what</span> <span>are</span> <span>colones</span> that i <span>draw . in the </span> <span>a</span> <span>second</span> <span>place</span> <span>how</span> <span>I can access the</span> <span>total density</span> <span>of the system</span> <span>and here's</span> <span>a</span> <span>file .pdos</span> of 1 <span>element</span><span>.</span> <br>
<span>thank you<br> # Projected DOS for atomic kind Al at iteration step i = 10, E(Fermi) = 0.2275847181 a.u.<br># MO Eigenvalue [a.u.] Occupation s p d f<br>
1 -0.532108 2.000000 0.41345815 0.00032583 0.00048271 0.08842621<br> 2 -0.526803 2.000000 0.29142656 0.10227464 0.03695879 0.09922355<br>
3 -0.525964 2.000000 0.29084636 0.10233511 0.03660112 0.09930256<br> 4 -0.514541 2.000000 0.08411988 0.13658584 0.22763235 0.21128770<span class="HOEnZb"><font color="#888888"><br>
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</font></span></blockquote></div><br><br clear="all"><br>-- <br><div dir="ltr">-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-<br> Ari Paavo Seitsonen / <a href="mailto:Ari.P.S...@iki.fi" target="_blank">Ari.P.S...@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" target="_blank">http://www.iki.fi/~apsi/</a><br>
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