<div>if URGENT......</div><div>try pp at <a href="http://qe-forge.org/gf/project/pslibrary/frs/">http://qe-forge.org/gf/project/pslibrary/frs/</a><br clear="all"><br></div><div>Also, i would suggest to read the literature/theory of </div>
<div>pseudo potentials and also a pp generation guide by Prof. </div><div>Paolo Giannozzi contained in the QE distribution.</div><div><br></div><div>Good Luck !!!</div><div><br></div><div>Sonu</div><div><br></div><div>
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Sonu Kumar<br>Phd Student,Physics Department<br>Indian Institute of Technology ,Delhi-110016, India<div>web:-<a href="http://www.iitd.ac.in/" target="_blank">http://www.iitd.ac.in/</a><br>
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<br><br><div class="gmail_quote">On Mon, Oct 15, 2012 at 6:15 PM, Surabala Mishra <span dir="ltr"><<a href="mailto:surabala.mishra@gmail.com" target="_blank">surabala.mishra@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<br clear="all"><div>Dear Sir <div> I tried to create the pseudo potential file for Zn by running ld1.x</div><div>Input file detail is given below.</div><div> &input</div><div> atom='Zn' </div><div> iswitch=3,</div>
<div> rlderiv=2.50,</div><div> eminld=-2.0,</div><div> emaxld=2.0,</div><div> deld=0.01d0,</div><div> nld=3,</div><div><br></div><div> rel=1,</div><div> zed=30.0,</div><div>
config="[Ar] 3d10 4s2 4p0"</div><div> dft='LDA',</div><div> /</div><div> &inputp</div><div> lloc=1,</div><div> pseudotype=1,</div><div> file_pseudopw='Zn.pz-bhs.UPF',</div>
<div> zval=4.0,</div><div> /</div><div>3</div><div>4S 1 0 2.00 0.00 2.50 2.50</div><div>3D 3 2 2.00 0.00 1.30 1.30</div><div>4P 2 1 0.00 0.00 2.50 2.50</div><div><br></div><div><br></div><div><br></div>
<div>But I found the following error.</div><div><br></div><div><br></div><div><div> from ld1_setup : error # 2</div><div> mismatched all-electron/pseudo occupations</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div><br></div><div> stopping ...</div></div><div><br></div><div><br></div><div>Kind the suggest me where is the mistake ?</div><div><br></div><div><br></div><div>With regards</div><span class="HOEnZb"><font color="#888888"><div>
<br></div><div><span style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif">Surabala</span><div style="color:rgb(34,34,34);font-size:13px;width:22px;font-family:arial,sans-serif;margin:2px 0px 0px;padding:10px 0px;outline:none">
</div></div></font></span></div><span class="HOEnZb"><font color="#888888">-- <br>Surabala Mishra<br>Ph.D Scholar <br>Department of Physics<br>N.I.T. Rourkela<br>
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