<div dir="ltr"><div dir="ltr">Dear Ari,<div><br></div><div>I am interested to compute the "Inverse Participation Ratio" (IPR) for the MOs. </div><div><br></div><div>You mentioned that the PDOS refer to the coefficients for angular-type wave functions on the MOs. So, is this coefficient basically the expansion coefficient of the Kohn-Sham state with respect to the localized Gaussian-type orbitals forming the basis set? If this is the case, one can evaluate the power of 4 for this quantity when we try to compute the IPR, based on CP2K's PDOS files?</div><div><br></div><div>It will be helpful if the other users could also point out how to print out the expansion coefficient of Kohn-Sham state in GTOs. Thanks.</div><div><br></div><div>Best,</div><div>JQ</div><div><br>On Sunday, 15 June 2014 17:52:36 UTC+3, Ari Paavo Seitsonen wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><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><br><br><div class="gmail_quote">2014-06-14 12:39 GMT+02:00 celio angel <span dir="ltr"><<a rel="nofollow">adil...@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><font color="#888888"><br>
<br></font></span></span></span></div><span><font color="#888888">
<p></p>
-- <br>
You received this message because you are subscribed to the Google Groups "cp2k" group.<br>
To unsubscribe from this group and stop receiving emails from it, send an email to <a rel="nofollow">cp2k+...@googlegroups.com</a>.<br>
To post to this group, send email to <a rel="nofollow">cp...@googlegroups.com</a>.<br>
Visit this group at <a href="http://groups.google.com/group/cp2k" rel="nofollow" target="_blank">http://groups.google.com/<wbr>group/cp2k</a>.<br>
For more options, visit <a href="https://groups.google.com/d/optout" rel="nofollow" target="_blank">https://groups.google.com/d/<wbr>optout</a>.<br>
</font></span></blockquote></div><br><br clear="all"><br>-- <br><div dir="ltr">-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=<wbr>*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=<wbr>-=*=-=*=-=*=-=*=-<br> Ari Paavo Seitsonen / <a rel="nofollow">Ari.P...@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" rel="nofollow" target="_blank">http://www.iki.fi/~apsi/</a><br>
Institut für Chemie der Universität Zürich<br> Tel: +41 44 63 55 44 97 / Mobile: +41 79 71 90 935</div>
</div>
</blockquote></div></div></div>