<html><head></head><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:16px"><div id="yui_3_16_0_ym19_1_1461332380332_15003"><span>Sir,</span></div><div id="yui_3_16_0_ym19_1_1461332380332_15020"><span>I tried to run scf for ZnO-wurzite structure without using functionals and with functionals</span></div><div><span>I got output when i used hybrid functionals like pw86pbe, b3lypv1r etc <br></span></div><div dir="ltr"><span>but when i tried with meta gga like tb09 or tpss or m06l i am getting the following error</span></div><div id="yui_3_16_0_ym19_1_1461332380332_15306" dir="ltr"><span id="yui_3_16_0_ym19_1_1461332380332_15307">Self-consistent Calculation<br id="yui_3_16_0_ym19_1_1461332380332_15269"><br id="yui_3_16_0_ym19_1_1461332380332_15270"> iteration # 1 ecut= 60.00 Ry beta=0.70<br id="yui_3_16_0_ym19_1_1461332380332_15271"> Davidson diagonalization with overlap<br id="yui_3_16_0_ym19_1_1461332380332_15272"><br id="yui_3_16_0_ym19_1_1461332380332_15273"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br id="yui_3_16_0_ym19_1_1461332380332_15274"> Error in routine cdiaghg (225):<br id="yui_3_16_0_ym19_1_1461332380332_15275"> S matrix not positive definite<br id="yui_3_16_0_ym19_1_1461332380332_15276"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br id="yui_3_16_0_ym19_1_1461332380332_15277"><br id="yui_3_16_0_ym19_1_1461332380332_15278"> stopping ...</span></div><div dir="ltr"><br><span></span></div><div id="yui_3_16_0_ym19_1_1461332380332_15413" dir="ltr"><span>i tried with different pseudopotentials but still the same error with meta gga s only</span></div><div id="yui_3_16_0_ym19_1_1461332380332_15420" dir="ltr"><br><span></span></div><div dir="ltr"><span>Please help me in understanding the problem, where i was going wrong.</span></div><div dir="ltr"><br><span></span></div><div dir="ltr"><span>thank you</span></div><div dir="ltr"><span>regards</span></div><div id="yui_3_16_0_ym19_1_1461332380332_15002"> </div><div id="yui_3_16_0_ym19_1_1461332380332_15401" class="signature"><div id="yui_3_16_0_ym19_1_1461332380332_15400"><font color="#ff007f" face="comic sans ms"><font color="#c00000">Chaitanya</font> <font color="#0000ff">Varma</font> <font color="#7f003f">M</font></font></div> <div id="yui_3_16_0_ym19_1_1461332380332_15402"> </div></div></div></body></html>