<html><head></head><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:13px"><div id="yui_3_16_0_1_1454344434583_2813"><div id="yui_3_16_0_1_1454344434583_2826">Dear All,</div><div id="yui_3_16_0_1_1454344434583_3056"><br></div><div id="yui_3_16_0_1_1454344434583_2869">I am trying to calculate for the band gap of LaFeO3 which is antiferromagnetic. <br></div><div id="yui_3_16_0_1_1454344434583_3047"><br></div><div dir="ltr" id="yui_3_16_0_1_1454344434583_2962">The spin polarization is described using spin up (0.5) and spin down (-0.5) as shown below in the &SYSTEM namelist. <br></div><div id="yui_3_16_0_1_1454344434583_3116"><br></div><br class="" id="yui_3_16_0_1_1454344434583_2987"><div id="yui_3_16_0_1_1454344434583_3044" dir="ltr"> &SYSTEM<br class="" id="yui_3_16_0_1_1454344434583_2989"> ibrav = 0,<br class="" id="yui_3_16_0_1_1454344434583_2991"> celldm(1) = 1.88972599,<br class="" id="yui_3_16_0_1_1454344434583_2993"> nat = 22,<br class="" id="yui_3_16_0_1_1454344434583_2995"> ntyp = 5,<br class="" id="yui_3_16_0_1_1454344434583_2997"> ecutwfc = 30,<br class="" id="yui_3_16_0_1_1454344434583_2999"> ecutrho = 180,<br class="" id="yui_3_16_0_1_1454344434583_3001"> occupations='smearing',<br class="" id="yui_3_16_0_1_1454344434583_3003"> smearing='fermi-dirac',<br class="" id="yui_3_16_0_1_1454344434583_3005"> degauss=0.003,<br class="" id="yui_3_16_0_1_1454344434583_3007"> nbnd=110<br class="" id="yui_3_16_0_1_1454344434583_3009"> nspin=2,<br class="" id="yui_3_16_0_1_1454344434583_3011"> starting_magnetization(1)=0.5,<br class="" id="yui_3_16_0_1_1454344434583_3013"> starting_magnetization(2)=-0.5,<br class="" id="yui_3_16_0_1_1454344434583_3015"><br class="" id="yui_3_16_0_1_1454344434583_3043"><br></div><div class="" id="yui_3_16_0_1_1454344434583_3100">After running scf and nscf
calculations, the nscf output from which the eigenvalue gap is read from
generates two set of k bands at different k-paths; one for spin up and
the other for spin down.</div><div class="" id="yui_3_16_0_1_1454344434583_3235"><br class="" id="yui_3_16_0_1_1454344434583_3412"></div><div class="" id="yui_3_16_0_1_1454344434583_3191">The eigenvalue gap (HOMO LUMO gap) obtained from each of the spins is slightly different. </div><div id="yui_3_16_0_1_1454344434583_3449" class=""><br class="" id="yui_3_16_0_1_1454344434583_3415"></div><div class="" id="yui_3_16_0_1_1454344434583_3251"><br class="" id="yui_3_16_0_1_1454344434583_3418"></div><div class="" id="yui_3_16_0_1_1454344434583_3323">My
concern here is that I am not sure which eigenvalue gap to choose.
Almost all literature I have seen does not report the spin state from
which that value was calculated from.</div><div class="" dir="ltr" id="yui_3_16_0_1_1454344434583_3324"><br class="" id="yui_3_16_0_1_1454344434583_3422"></div><div id="yui_3_16_0_1_1454344434583_3423">Any advise please<b>!!!!!!</b></div><div id="yui_3_16_0_1_1454344434583_3473"><br></div><div id="yui_3_16_0_1_1454344434583_3426">Thanks</div><div id="yui_3_16_0_1_1454344434583_3406"><u id="yui_3_16_0_1_1454344434583_3408"><br></u></div><div id="yui_3_16_0_1_1454344434583_3498"><u id="yui_3_16_0_1_1454344434583_3408">Isaac</u><br></div><div id="yui_3_16_0_1_1454344434583_3407"><br></div><div id="yui_3_16_0_1_1454344434583_2884"><br> </div></div><div id="yui_3_16_0_1_1454344434583_2885" class="signature"><font id="yui_3_16_0_1_1454344434583_2964" size="2"><font id="yui_3_16_0_1_1454344434583_2963" face="times new roman, new york, times, serif">..<br>Isaac Wiafe Boateng |Graduate Student <br>Department of Chemistry, Theoretical and Computational Chem. Lab<br>KNUST, Kumasi - Ghana<br>+233 (0) 275 632712<br>Alt. e-mail: boatengisaacwiafe@gmail.com<br></font></font></div></div></body></html>