<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><br><div><div>Il giorno 18/ott/2010, alle ore 08.20, loc duong ding ha scritto:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>Dear all,<br><br>I want to draw the wave function shape ( some KS orbitals near the Fermi level). <br>I check the input of Post processing but there is no option to draw wave <br>function. <br></div></blockquote><div><br></div>Have you read the documentation in Doc/INPUT_PP.txt ?</div><div><br></div><div>...<br><div><br></div><div> +--------------------------------------------------------------------</div><div> Variable: plot_num</div><div> </div><div> Type: INTEGER</div><div> Description: selects what to save in filplot:</div><div> </div><div> 0 = charge</div><div> </div><div> 1 = total potential V_bare + V_H + V_xc</div><div> </div><div> 2 = local ionic potential V_bare</div><div> </div><div> 3 = local density of states at e_fermi</div><div> </div><div> 4 = local density of electronic entropy</div><div> </div><div> 5 = STM images</div><div> </div><div> 6 = spin polarization (rho(up)-rho(down))</div><div> </div><div> 7 = contribution of a selected wavefunction to the</div><div> (pseudo-)charge density. Noncollinear case:</div><div> contribution of the given state to the charge or</div><div> to the magnetization along the direction indicated</div><div> by spin_component (0 = charge, 1 = x, 2 = y, 3 = z )</div><div><br></div><div><br></div><div><br></div><div>GS</div><div><br></div><blockquote type="cite"><div><br><br><br>Can we extract the shape of the wave function by PWscf? If possible, could you <br>gives some instructions how to do that? <br><br><br>I appreciate all your helps. <br><br>Sincerely,<br>-----------------------------------------------<br>Loc Duong Dinh<br>Ms-Ph.D Student<br>Sungkyunkwan Advanced Institute of Nanotechnology,<br>Sungkyunkwan University,<br>Suwon, 440-746, Korea <br>Email: <a href="mailto:mambom1902@yahoo.com">mambom1902@yahoo.com</a>, <a href="mailto:ddloc@skku.edu">ddloc@skku.edu</a><br><br><br><br><br>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>http://www.democritos.it/mailman/listinfo/pw_forum<br></div></blockquote></div><br><div>
<div><span class="Apple-style-span" style="color: rgb(126, 126, 126); font-size: 16px; font-style: italic; "><br class="Apple-interchange-newline">§ Gabriele Sclauzero, EPFL SB ITP CSEA</span></div><div><font class="Apple-style-span" color="#7E7E7E"><i> PH H2 462, Station 3, CH-1015 Lausanne</i></font></div>
</div>
<br></body></html>