<HTML><BODY style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; ">Hi Amin. It is a matter of definition that may or may be not useful, according to the use that one makes of it.<DIV>The projected density of states reads:</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>n(\epsilon) = \sum_n | \langle \psi_n | \phi_0 \rangle |^2 \delta(\epsilon-\epsilon_n)</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>where \phi_0 is the orbitals you want to project onto, and \phi_n and \espilon_n are eigenpairs of the Kohn-Sham equation. The above expression, that can be seen as the imaginary part of the one-electron Green's function, is perfectly well defined for any localized orbital irrespective of the basis set used to expand the Kohn-Sham orbitals. In a nutshell, n(\epsilon) expresses the contribution of the localized orbital to the total density of states of the system under study.</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>does this help?</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>regards - SB</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><FONT class="Apple-style-span" size="5"><SPAN class="Apple-style-span" style="font-size: 18px;"><BR class="khtml-block-placeholder"></SPAN></FONT></DIV><DIV><FONT class="Apple-style-span" size="5"><SPAN class="Apple-style-span" style="font-size: 18px;"><BR></SPAN></FONT><DIV><DIV>On Oct 8, 2006, at 12:40 PM, Amin Babazadeh wrote:</DIV><BR class="Apple-interchange-newline"><BLOCKQUOTE type="cite"><DIV>dear users</DIV> <DIV>In espresso code we can calculate the DOS for s,p,or d orbitals but as i know in pwscf method we expand a plane wave function and use it to find eigenvalues and eigenstete and in the expanded plane wave we don't have a quantum numbers (i mean n & l ) or orbitals.So how we can say that this is a DOS diagram of s orbital or p orbital.</DIV> <DIV>Sincerely yours <BR clear="all"><BR>-- <BR>AMIN </DIV></BLOCKQUOTE></DIV><BR><DIV> <SPAN class="Apple-style-span" style="border-collapse: separate; 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