<html><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:13px"><div dir="ltr" id="yui_3_16_0_1_1429526224327_3828"></div><div style="" class="" dir="ltr" id="yiv0236963709yui_3_16_0_1_1429093840333_6548"><span style="" class="" id="yiv0236963709yui_3_16_0_1_1429093840333_6871">Dear All,</span></div><div style="" class="" id="yiv0236963709yui_3_16_0_1_1429093840333_6603" dir="ltr"><br style="" class=""><span style="" class=""></span></div><div style="" class="" id="yiv0236963709yui_3_16_0_1_1429093840333_6870" dir="ltr"><span style="" class="" id="yiv0236963709yui_3_16_0_1_1429093840333_6869">Please
I am trying to calculate for the vibrational frequency of molecular
hydrogen which is being used for adsorption studies on LaFeO3 surface.</span></div><div style="" class="" id="yui_3_16_0_1_1429526224327_3184" dir="ltr"><br style="" class=""><span style="" class=""></span></div><div style="" class="" id="yiv0236963709yui_3_16_0_1_1429093840333_6722" dir="ltr"><span style="" class="" id="yiv0236963709yui_3_16_0_1_1429093840333_6721">The phonon calculation however exists after running the self-consistent calculation to some point.</span></div><div style="" class="" id="yiv0236963709yui_3_16_0_1_1429093840333_7007" dir="ltr"><div id="yui_3_16_0_1_1429526224327_4312"><br></div><div id="yui_3_16_0_1_1429526224327_4311" dir="ltr">Again, when I try to compute that for H2 adsorbed on LaFeO3 it is taking so long for the self-consistent calculation to complete.</div><div id="yui_3_16_0_1_1429526224327_4310"><br style="" class=""><span style="" class="" id="yiv0236963709yui_3_16_0_1_1429093840333_6721"></span></div></div><div style="" class="" id="yiv0236963709yui_3_16_0_1_1429093840333_6872" dir="ltr"><div id="yui_3_16_0_1_1429526224327_4195"><span style="" class="" id="yiv0236963709yui_3_16_0_1_1429093840333_6721">Please,
from the attached input and output files for the H2 molecule, can anyone suggest to me
what's wrong and how to overcome this challenge. <br></span></div><div id="yui_3_16_0_1_1429526224327_4299"><span style="" class="" id="yiv0236963709yui_3_16_0_1_1429093840333_6721"><br></span></div><div id="yui_3_16_0_1_1429526224327_4328"><span style="" class="" id="yiv0236963709yui_3_16_0_1_1429093840333_6721">Thanks</span></div><div id="yui_3_16_0_1_1429526224327_4194"><br><span style="" class="" id="yiv0236963709yui_3_16_0_1_1429093840333_6721"></span></div><div id="yui_3_16_0_1_1429526224327_4193" dir="ltr"><br><span style="" class="" id="yiv0236963709yui_3_16_0_1_1429093840333_6721"></span></div><div id="yui_3_16_0_1_1429526224327_4167"><br><span style="" class="" id="yiv0236963709yui_3_16_0_1_1429093840333_6721"></span></div><div id="yui_3_16_0_1_1429526224327_4168"><span style="" class="" id="yiv0236963709yui_3_16_0_1_1429093840333_6721"><br></span></div></div><div id="yui_3_16_0_1_1429526224327_3830" class="signature"><div id="yui_3_16_0_1_1429526224327_3995"><font id="yui_3_16_0_1_1429526224327_3832" size="2"><font id="yui_3_16_0_1_1429526224327_3831" face="times new roman, new york, times, serif"><br></font></font></div><div id="yui_3_16_0_1_1429526224327_3996"><font id="yui_3_16_0_1_1429526224327_3832" size="2"><font id="yui_3_16_0_1_1429526224327_3831" face="times new roman, new york, times, serif"><br></font></font></div><div id="yui_3_16_0_1_1429526224327_4154"><font id="yui_3_16_0_1_1429526224327_3832" size="2"><font id="yui_3_16_0_1_1429526224327_3831" face="times new roman, new york, times, serif"><br></font></font></div><div id="yui_3_16_0_1_1429526224327_4155"><font id="yui_3_16_0_1_1429526224327_3832" size="2"><font id="yui_3_16_0_1_1429526224327_3831" face="times new roman, new york, times, serif"><br></font></font></div><div id="yui_3_16_0_1_1429526224327_3997"><font id="yui_3_16_0_1_1429526224327_3832" size="2"><font id="yui_3_16_0_1_1429526224327_3831" face="times new roman, new york, times, serif">..</font></font></div><font id="yui_3_16_0_1_1429526224327_3832" size="2"><font id="yui_3_16_0_1_1429526224327_3831" face="times new roman, new york, times, serif">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>