Dear all QE users,<br><br>I have troubles with generations of pp for Ho. I did many changes in input file( <a href="http://Ho.ps.in" target="_blank">Ho.ps.in</a>)...but no success.<br><br>1) i am generating Pseudopotential  taking into 6s and 4f states as valence with no semicore. Input file and error are as follows.<br>


<br>input file:---------<br>        <br>     <span style="color: rgb(255, 0, 0);">&input</span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);">            iswitch=3,</span><br style="color: rgb(255, 0, 0);">


<br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);">            rlderiv=2.8,</span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);">            eminld=-13.0,</span><br style="color: rgb(255, 0, 0);">


<span style="color: rgb(255, 0, 0);">            emaxld=2.5,</span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);">            deld=0.01d0,</span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);">            nld=2, #4</span><br style="color: rgb(255, 0, 0);">


<br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);">           rel=0,</span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);">           zed=67.0,</span><br style="color: rgb(255, 0, 0);">


<span style="color: rgb(255, 0, 0);">           config="[Xe] 4f10 6s0 " #+3 state</span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);">           dft='LDA',</span><br style="color: rgb(255, 0, 0);">


<span style="color: rgb(255, 0, 0);">      /</span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);">     &inputp</span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);">         lloc=3,#2</span><br style="color: rgb(255, 0, 0);">


<span style="color: rgb(255, 0, 0);">         pseudotype=1,</span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);">         file_pseudopw='Ho.rrkj3.UPF',</span><br style="color: rgb(255, 0, 0);">


<span style="color: rgb(255, 0, 0);">         zval=10.0,</span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);">      /</span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);">     2</span><br style="color: rgb(255, 0, 0);">


<span style="color: rgb(255, 0, 0);">     6S  1  0  0.00  0.00  3.0    3.0</span> <br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);">     4F  2  3  10.0  0.00  1.30  1.30</span><br><br>error is:---------<br>


               <span style="color: rgb(255, 0, 0);">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);">     task #         0</span><br style="color: rgb(255, 0, 0);">


<span style="color: rgb(255, 0, 0);">     from read_psconfig : error #         2</span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);">     ps-label wrong?</span><br style="color: rgb(255, 0, 0);">


<span style="color: rgb(255, 0, 0);"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span><br><br style="color: rgb(255, 0, 0);" clear="all">2) i, also, want to take  into account semicore states. For that, do i need to just add 5s and 5p into valence?<br>


<br><br>I need your help. I am new to Quantum Espresso.<br><br>With Regards,<br>Sonu Kumar<br><br>Phd Student<br>Physics Department<br>Indian Institute of Technology Delhi<br>Delhi-110016<br>web:-<a href="http://www.iitd.ac.in/" target="_blank">http://www.iitd.ac.in/</a><br>