<html><body><div style="color:#000; background-color:#fff; font-family:arial, helvetica, sans-serif;font-size:10pt"><div><span><font size="2"><div>Thank you very much Dr. Blaha.</div><div><br></div><div>We reproduce successfully these graphs.</div></font><font size="2"><div><br></div><div><br></div></font></span></div><div style="font-family: arial, helvetica, sans-serif; font-size: 10pt;"><span style="font-style:italic;">José A. Camargo Martínez</span><br><span style="font-weight:bold;">DEPARTAMENTO DE FÍSICA</span><br style="font-weight:bold;"><span style="font-weight:bold;">CINVESTAV - MÉXICO D.F.<br></span><br></div> <div style="font-family: arial, helvetica, sans-serif; font-size: 10pt;"> <div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;"> <div dir="ltr"> <font size="2" face="Arial"> <hr size="1"> <b><span style="font-weight:bold;">De:</span></b> Peter Blaha <pblaha@theochem.tuwien.ac.at><br> <b><span
style="font-weight: bold;">Para:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight: bold;">Enviado:</span></b> Jueves 21 de febrero de 2013 1:51<br> <b><span style="font-weight: bold;">Asunto:</span></b> Re: [Wien] Electronic density for a given K point.<br> </font> </div> <br>You can for instance put the coordinates of the desired k-point put into <br>case.klist (ix,iy,iz,i-denominator), then<br>x lapw1<br>examine case.output1 and find the eigenvalue you want to plot:<br>x lapw2 -all emin emax (where emin/emax should bracket the desired <br>eigenvalue.<br><br>If the k-point is already in klistm you may simply bracket the <br>eigenvalue very closely, so that no other eigenvalue falls into that region.<br><br>Am 21.02.2013 05:23, schrieb Jose Alfredo Camargo Martinez:<br>> Hi everyone<br>><br>> In the plots from paper DOI: 10.1002/qua.560230435 (P. Blaha
and K.<br>> Schwarz, Int. J. Quantum Chem. 23, 1535 (1983), it was determined in<br>> which case the Ti_d-C_p bonds are either bonding or anti-bonding. In<br>> such paper the electronic density for a K point, named Delta (which is<br>> in between the Gamma and X points) was calculated, as well as for two<br>> eigen-values with Delta symmetry.<br>><br>> How can we calculate the corresponding electronic density for a given K<br>> point?<br>><br>> We have searched for information both in the user guide and the Mailig list.<br>><br>> thanks in advance.<br>> José A. Camargo Martínez<br>> DEPARTAMENTO DE FÍSICA<br>> CINVESTAV - MÉXICO D.F.<br>><br>><br>> _______________________________________________<br>> Wien mailing list<br>> <a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>> <a
href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>><br><br>-- <br>Peter Blaha<br>Inst.Materials Chemistry<br>TU Vienna<br>Getreidemarkt 9<br>A-1060 Vienna<br>Austria<br>+43-1-5880115671<br>_______________________________________________<br>Wien mailing list<br><a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br><br><br> </div> </div> </div></body></html>