<div dir="ltr"><div><div>Dear QE users<br><br></div>I want to calculate the projected density of state with SOC of WSe2 with QE. but the following error coming after the run of projwfc.x<br><span style="color:rgb(255,0,0)"><br><br>    IMPORTANT: XC functional enforced from input :<br>    Exchange-correlation     = PBE ( 1 4 3 4 0 0)<br>    Any further DFT definition will be discarded<br>    Please, verify this is what you really want<br><br><br>    Parallelization info<br>    --------------------<br>    sticks:  dense smooth    PW    G-vecs:   dense  smooth     PW<br>    Min        148     59    18               25318    6373   1072<br>    Max        149     60    19               25335    6418   1085<br>    Sum       1189    475   151              202623   51143   8639<br><br><br>    Gaussian broadening (default values): ngauss,degauss=  0   0.003675<br><br><br>    Calling projwave_nc ....<br><br>MKL ERROR: Parameter 13 was incorrect on entry to ZGEMM<br><br><br>MKL ERROR: Parameter 13 was incorrect on entry to ZGEMM<br><br>MKL ERROR: Parameter 5 was incorrect on entry to ZHEEV<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>    Error in routine cdiagh (5):<br>    diagonalization (ZHEEV) failed<br><br></span></div><span style="color:rgb(0,0,0)">I am using full relativistic</span><span style="color:rgb(255,0,0)"><span style="color:rgb(0,0,0)"> Norm-Conserving Vanderbilt PSeudopotential of W and Se. Please help me out</span><br></span><div><br clear="all"><div><div><br>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div>Regards<br></div><b style="font-size:12.8px">Dr. Kulwinder Kaur</b><div style="font-size:12.8px"><b><font color="#330033">National Postdoctoral fellow  </font><br><font color="#330033">Department of  Physics</font><br></b><b><font color="#330033">Indian Institute of Technology Madras</font></b></div><div style="font-size:12.8px"><b style="color:rgb(51,0,51)">Chennai- 600 036</b></div></div></div></div></div></div>
</div></div></div></div>