<html><head></head><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue-Light, Helvetica Neue Light, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yui_3_16_0_1_1457323642187_5701" dir="ltr"><span id="yui_3_16_0_1_1457323642187_6027">Dear Dr. Sharma,</span></div><div id="yui_3_16_0_1_1457323642187_5701" dir="ltr"><span id="yui_3_16_0_1_1457323642187_6170">Thanks for your suggestion. I tried to calculate the pdos for Ge bulk and found that it's only the s orbitals which are contributing to the lowest conduction band. PFA the PDOS for Ge bulk.</span></div><div id="yui_3_16_0_1_1457323642187_5701" dir="ltr"><span id="yui_3_16_0_1_1457323642187_6241">Further, I was trying to give projections for these s-orbitals, as given in the example 11 of wannier90 package, e.g. </span></div><div id="yui_3_16_0_1_1457323642187_5701" dir="ltr" class=""><br></div><div id="yui_3_16_0_1_1457323642187_5701" dir="ltr" class="">! taken from example-11 for silicon</div><div id="yui_3_16_0_1_1457323642187_5701" dir="ltr" class="">begin projections</div><div id="yui_3_16_0_1_1457323642187_5701" dir="ltr" class="">f=-0.125,-0.125, 0.375:s</div><div id="yui_3_16_0_1_1457323642187_5701" dir="ltr" class="">f= 0.375,-0.125,-0.125:s</div><div id="yui_3_16_0_1_1457323642187_5701" dir="ltr" class="">f=-0.125, 0.375,-0.125:s</div><div id="yui_3_16_0_1_1457323642187_5701" dir="ltr" class="">f=-0.125,-0.125,-0.125:s</div><div id="yui_3_16_0_1_1457323642187_5701" dir="ltr"></div><div id="yui_3_16_0_1_1457323642187_5701" dir="ltr" class="">end projections</div><div></div><div id="yui_3_16_0_1_1457323642187_5753"> </div><div id="yui_3_16_0_1_1457323642187_5753"><br></div><div id="yui_3_16_0_1_1457323642187_5753">But I don't understand how and from where to calculate these fractional co-ordinates. </div><div id="yui_3_16_0_1_1457323642187_5753">Any help would be appreciated. </div><div id="yui_3_16_0_1_1457323642187_5753"><br></div><div id="yui_3_16_0_1_1457323642187_5753">My .win file for Ge bulk is:</div><div id="yui_3_16_0_1_1457323642187_5753"> </div><div id="yui_3_16_0_1_1457323642187_5753"><div id="yui_3_16_0_1_1457323642187_5753" class="">num_bands = 12</div><div id="yui_3_16_0_1_1457323642187_5753" class="">num_wann = 8</div><div id="yui_3_16_0_1_1457323642187_5753" class="">num_iter = 100</div><div id="yui_3_16_0_1_1457323642187_5753" class="">dis_froz_max = 6.7426</div><div id="yui_3_16_0_1_1457323642187_5753" class="">dis_win_max = 20</div><div id="yui_3_16_0_1_1457323642187_5753" class=""><br id="yui_3_16_0_1_1457323642187_6933" class=""></div><div id="yui_3_16_0_1_1457323642187_5753" class="">iprint = 2</div><div id="yui_3_16_0_1_1457323642187_5753" class="">num_dump_cycles = 10</div><div id="yui_3_16_0_1_1457323642187_5753" class="">num_print_cycles = 10</div><div id="yui_3_16_0_1_1457323642187_5753" class=""><br id="yui_3_16_0_1_1457323642187_6939" class=""></div><div id="yui_3_16_0_1_1457323642187_5753" class="">!! To plot the WFs</div><div id="yui_3_16_0_1_1457323642187_5753" class="">! restart = plot</div><div id="yui_3_16_0_1_1457323642187_5753" class="">wannier_plot = true</div><div id="yui_3_16_0_1_1457323642187_5753" class="">wannier_plot_supercell = 3</div><div id="yui_3_16_0_1_1457323642187_5753" class="">! wannier_plot_list = 1,5</div><div id="yui_3_16_0_1_1457323642187_5753" class=""><br id="yui_3_16_0_1_1457323642187_6947" class=""></div><div id="yui_3_16_0_1_1457323642187_5753" class="">!! To plot the WF interpolated bandstructure</div><div id="yui_3_16_0_1_1457323642187_5753" class="">bands_plot = true</div><div id="yui_3_16_0_1_1457323642187_5753" class="">begin kpoint_path</div><div id="yui_3_16_0_1_1457323642187_5753" class="">L -0.50000 0.00000 0.0000 G 0.00000 0.00000 0.0000</div><div id="yui_3_16_0_1_1457323642187_5753" class="">G 0.00000 0.00000 0.0000 X -0.50000 -0.00000 -0.0000</div><div id="yui_3_16_0_1_1457323642187_5753" class="">end kpoint_path</div><div id="yui_3_16_0_1_1457323642187_5753" class=""><br id="yui_3_16_0_1_1457323642187_6956" class=""></div><div id="yui_3_16_0_1_1457323642187_5753" class="">!! !! Bond-centred s-orbitals</div><div id="yui_3_16_0_1_1457323642187_5753" class="">begin projections</div><div id="yui_3_16_0_1_1457323642187_5753" class="">! Copied from silicon example</div><div id="yui_3_16_0_1_1457323642187_5753" class="">f=-0.125,-0.125, 0.375:s</div><div id="yui_3_16_0_1_1457323642187_5753" class="">f= 0.375,-0.125,-0.125:s</div><div id="yui_3_16_0_1_1457323642187_5753" class="">f=-0.125, 0.375,-0.125:s</div><div id="yui_3_16_0_1_1457323642187_5753" class="">f=-0.125,-0.125,-0.125:s</div><div id="yui_3_16_0_1_1457323642187_5753" class="">end projections<br></div><div id="yui_3_16_0_1_1457323642187_5753" class=""><br id="yui_3_16_0_1_1457323642187_6968" class=""></div><div id="yui_3_16_0_1_1457323642187_5753" class="">mp_grid = 4 4 4</div><div id="yui_3_16_0_1_1457323642187_5753" class="">begin kpoints</div><div id="yui_3_16_0_1_1457323642187_5753" class=""> 0.00000000 0.00000000 0.00000000 </div><div id="yui_3_16_0_1_1457323642187_5753" class="">.</div><div id="yui_3_16_0_1_1457323642187_5753" class="">.</div><div id="yui_3_16_0_1_1457323642187_5753" class="">.</div><div id="yui_3_16_0_1_1457323642187_5753" class="">.</div><div id="yui_3_16_0_1_1457323642187_5753" class=""><br></div><div id="yui_3_16_0_1_1457323642187_5753" class="">end kpoints</div><div id="yui_3_16_0_1_1457323642187_5753" class=""><br id="yui_3_16_0_1_1457323642187_7038" class=""></div><div id="yui_3_16_0_1_1457323642187_5753" class="">begin atoms_frac </div><div id="yui_3_16_0_1_1457323642187_5753" class="">Ge 0.0 0.0 0.0</div><div id="yui_3_16_0_1_1457323642187_5753" class="">Ge 0.25 0.25 0.25</div><div id="yui_3_16_0_1_1457323642187_5753" class="">end atoms_frac</div><div id="yui_3_16_0_1_1457323642187_5753" class=""><br id="yui_3_16_0_1_1457323642187_7045" class=""></div><div id="yui_3_16_0_1_1457323642187_5753" class="">begin unit_cell_cart</div><div id="yui_3_16_0_1_1457323642187_5753" class=""> angstrom</div><div id="yui_3_16_0_1_1457323642187_5753" class=""> -2.8286988720 0.0000000000 2.8286988720</div><div id="yui_3_16_0_1_1457323642187_5753" class=""> 0.0000000000 2.8286988720 2.8286988720</div><div id="yui_3_16_0_1_1457323642187_5753" class=""> -2.8286988720 2.8286988720 0.0000000000</div><div id="yui_3_16_0_1_1457323642187_5753" dir="ltr" class="">end unit_cell_cart</div></div><div id="yui_3_16_0_1_1457323642187_5753"><br></div><div id="yui_3_16_0_1_1457323642187_5753"><br></div><div id="yui_3_16_0_1_1457323642187_5753"><br></div><div class="signature" id="yui_3_16_0_1_1457323642187_5754">Priyank Rastogi </div><div class="signature" id="yui_3_16_0_1_1457323642187_5754">Ph.D.
EE-IITK</div> <div class="qtdSeparateBR"><br><br></div><div class="yahoo_quoted" style="display: block;"> <div style="font-family: HelveticaNeue-Light, Helvetica Neue Light, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div dir="ltr"><font size="2" face="Arial"> On Tuesday, March 1, 2016 7:52 PM, Sharma SRK Chaitanya Yamijala <sharmajncasr@gmail.com> wrote:<br></font></div> <br><br> <div class="y_msg_container"><div id="yiv0420686477"><div dir="ltr"><div class="yiv0420686477gmail_extra"><br><div class="yiv0420686477gmail_quote">On Tue, Mar 1, 2016 at 7:55 AM, <span dir="ltr"><<a rel="nofollow" ymailto="mailto:wannier-request@quantum-espresso.org" target="_blank" href="mailto:wannier-request@quantum-espresso.org">wannier-request@quantum-espresso.org</a>></span> wrote:<br><blockquote class="yiv0420686477gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex;"> [Wannier] Germanium bulk band structure</blockquote></div><br>Dear Priank,</div><div class="yiv0420686477gmail_extra"><br></div><div class="yiv0420686477gmail_extra">In general, when I don't know which projections I need to use, I follow the below. </div><div class="yiv0420686477gmail_extra">1) Get PDOS of the system near the Fermi-level (you should focus in the energy range which you are interested in reproducing) using Espresso.</div><div class="yiv0420686477gmail_extra">2) Project on to those orbitals which have major contributions in the interested energy range.</div><div class="yiv0420686477gmail_extra"><br></div><div class="yiv0420686477gmail_extra">For example, for the case of BaRuO3 (for which I did calculations), PDOS near the Fermi-level has major contributions from the d-orbitals of Ru, so I have used them for projections to reproduce the bandstructure near Fermi-level. If you want, you may look at the first 2 figures of this article, for clarity. <a rel="nofollow" target="_blank" href="http://arxiv.org/abs/1511.01371">http://arxiv.org/abs/1511.01371</a> <br><br>This is my experience. Maybe there are better alternate ways.</div><div class="yiv0420686477gmail_extra"><br clear="all"><div><div class="yiv0420686477gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><font color="#000000">HTH,</font></div><div dir="ltr"><font color="#000000">Sharma.<br><br><br><br><br><br><br>********************************************************<br><font size="2" face="arial, helvetica, sans-serif">Dr. Sharma S. R. K. C. Yamijala,</font></font></div><div dir="ltr"><font face="arial, helvetica, sans-serif"><font size="2" style="color:rgb(0,0,0);">Post doctoral fellow,<br></font><font color="#38761d">Prof. Huo's Group,</font></font></div><div><font color="#000000" face="arial, helvetica, sans-serif">Department of Chemistry, </font><span style="font-family:arial, helvetica, sans-serif;font-size:12.8px;"><font color="#38761d">University of Rochester.</font></span></div><div dir="ltr"><span style="font-size:12.8px;"><font color="#000000" face="arial, helvetica, sans-serif">Phone: (585) 276-8358</font></span></div><div dir="ltr"><font color="#000000" face="arial, helvetica, sans-serif"><a rel="nofollow" target="_blank" href="http://www.chem.rochester.edu/groups/huo/people/">http://www.chem.rochester.edu/groups/huo/people/</a></font></div><div dir="ltr"><font color="#000000"><a rel="nofollow" target="_blank" href="https://sites.google.com/site/sharmasrkcyamijala/"><font face="arial, helvetica, sans-serif">https://sites.google.com/site/sharmasrkcyamijala/</font></a><br>*********************************************************</font><br></div></div></div></div></div></div></div>
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