<div dir="ltr">Hi, Vasudevan,<div><br></div><div>How did you solve this problem? Could anyone give some suggestions? Thanks.</div><div><br></div><div>Bests</div><div>Fang<br><div class="gmail_extra"><br><div class="gmail_quote">2014-06-18 12:26 GMT+08:00 vasudevan m.v <span dir="ltr"><<a href="mailto:vasudev.tcr@gmail.com" target="_blank">vasudev.tcr@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear users<div><br></div><div>I am doing some calculations on bimetallic clusters of Rh and Cu.</div><div><br></div><div>1)  Is it a good idea to use the virtual crystal approximation (VCA) in these systems, because Rh and Cu are not so similar elements ?</div>

<div><br></div><div>2) When I tried to create a pseudo potential for virtual atom using the virtual.x utility in upftools, it give the following error</div><div><br></div><div><div> Generate the UPF pseudopotential for a virtual atom </div>

<div> combining two pseudopootentials in UPF format </div><div> </div><div>  Input PP file #  1 in UPF format > Cu.pbe-dn-rrkjus_psl.0.2.UPF</div><div>  IOS=            0           1           4</div><div>  Reading pseudopotential file in UPF format...</div>

<div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%</div><div>     from scan_begin : error #         1</div><div>     No HEADER block</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%</div>

<div><br></div><div>     stopping ...</div><div>Attempting to use an MPI routine before initializing MPICH</div></div><div><br></div><div>I am using QE version 4.3.2. Two PP's which I want to mix are Cu.pbe-dn-rrkjus_psl.0.2.UPF and Rh.pbe-spn-rrkjus_psl.0.2.<wbr>3.UPF</div>

<div><br></div><div>It will be a great help if somebody shed light on this issue.</div><div><br></div><div>With regards</div><span class="HOEnZb"><font color="#888888"><div>Vasudevan M V</div><div>Student (PhD)</div><div>TSU</div><div>JNCASR</div><div>Bangalore</div>

<div>India</div><div>PIN 560064</div></font></span></div>
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