<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><br></div>On top of this, before moving to the molecular or solid state calculations, one can perform some transferability tests with the atomic code (iswitch=2, see INPUT_LD1.txt).<div>A good point to start learning the theory and practice of PP generation and testing may be the following:</div><div><br></div><div><a href="http://media.quantum-espresso.org/santa_barbara_2009_07/index.php">http://media.quantum-espresso.org/santa_barbara_2009_07/index.php</a></div><div><br></div><div>(see lecture notes and labs of July 25)</div><div><br></div><div><br></div><div>HTH</div><div><br></div><div>GS</div><div><br><div><div>Il giorno 23/mar/2011, alle ore 01.25, Giovani Faccin ha scritto:</div><br class="Apple-interchange-newline"><blockquote type="cite">Dear Tram,<br><br>A few possibilities you might consider trying:<br><br>1 - Check if the logarithmic derivatives of the pseudo atomic wavefunctions are similar to the exact result. That's the first test to make! Usually the code that generates the pseudopotential has some kind of option to calculate these things. Many codes can create pseudopotentials for QE, so depends on which one you are using.<br>
2 - Run a bulk standard calculation and see if equilibrium lattice constant/bulk modulus/bands are ok.<br>3 - Run a dimer calculation and see if the equilibrium distance/vibrational frequency is ok.<br><br>I think that's the basic setup. I don't know the exact commands for all those things, but that's what you possibly should try to look for.<br>
<br>Hope it helps you.<br><br>Best,<br><br>Giovani Faccin<br>UFMS/Unicamp - Brazil<br><br><br><div class="gmail_quote">2011/3/22 Tram Bui <span dir="ltr"><<a href="mailto:trambui@u.boisestate.edu">trambui@u.boisestate.edu</a>></span><br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div>Dear All,</div>
<div> I have generated a Ultrasoft PP input file for Cs atom. And I know I need to test if my Cs' s pp file is working properly,but I don't know how to test run it. Would you let me know what command to use to how to run a test on my pp?</div>
<div> </div>
<div>Thank you very much,</div>
<div> <br>Tram Bui<br><br>M.S. Materials Science & Engineering<br><a href="mailto:trambui@u.boisestate.edu" target="_blank">trambui@u.boisestate.edu</a><br><br></div>
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<br></blockquote></div><br><br clear="all"><br>-- <br>Giovani<br>
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<div><span class="Apple-style-span" style="color: rgb(126, 126, 126); font-size: 16px; font-style: italic; "><br class="Apple-interchange-newline">§ Gabriele Sclauzero, EPFL SB ITP CSEA</span></div><div><font class="Apple-style-span" color="#7E7E7E"><i> PH H2 462, Station 3, CH-1015 Lausanne</i></font></div>
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