<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_1429093840333_6548"><span id="yui_3_16_0_1_1429093840333_6871">Dear All,</span></div><div id="yui_3_16_0_1_1429093840333_6603" dir="ltr"><br><span></span></div><div id="yui_3_16_0_1_1429093840333_6870" dir="ltr"><span id="yui_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 dir="ltr"><br><span></span></div><div id="yui_3_16_0_1_1429093840333_6722" dir="ltr"><span id="yui_3_16_0_1_1429093840333_6721">The phonon calculation however exists when it begins with the self-consistent calculation.</span></div><div id="yui_3_16_0_1_1429093840333_7007" dir="ltr"><br><span id="yui_3_16_0_1_1429093840333_6721"></span></div><div id="yui_3_16_0_1_1429093840333_6872" dir="ltr"><span id="yui_3_16_0_1_1429093840333_6721">Please, from the attached input and output files can anyone suggest to me what's wrong and how to overcome this challenge. Thanks</span></div><div id="yui_3_16_0_1_1429093840333_6873" dir="ltr"><br><span id="yui_3_16_0_1_1429093840333_6721"></span></div><div id="yui_3_16_0_1_1429093840333_6868" dir="ltr"><br><span id="yui_3_16_0_1_1429093840333_6721"></span></div><br style="" class=""><div id="yui_3_16_0_1_1429093840333_6604"><br style="" class=""></div><div id="yui_3_16_0_1_1429093840333_6605" class="signature"><font id="yui_3_16_0_1_1429093840333_6607" size="2"><font id="yui_3_16_0_1_1429093840333_6606" 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>