<div>Krishnan,</div>
<div> </div>
<div>For anything beyond the 2nd row + silicon, it is far better to generate your own pseudopotential (PP) with your particular problem in mind. For example, the Bi pseudopotential is designed for studying high pressure phases so it is quite hard and requires a large cutoff. You may not need such a PP for your application.
</div>
<div> </div>
<div>PWSCF accepts both norm-conserving (NC) and ultrasoft (US) PP. Paolo Giannozzi has some good notes on generating the NC PP</div>
<div><a href="http://www.fisica.uniud.it/~giannozz/Atom/doc.pdf">http://www.fisica.uniud.it/~giannozz/Atom/doc.pdf</a><br> </div>
<div>Also please check out the Quantum Espresso wiki there might be more notes there</div>
<div>about generation PP</div>
<div>t<a href="http://www.quantum-espresso.org/wiki/index.php/Main_Page">http://www.quantum-espresso.org/wiki/index.php/Main_Page</a></div>
<div> </div>
<div>Also, the OPIUM software package generates NC PP compatible with PWSCF. There a good tutorial available</div>
<div><a href="http://opium.sourceforge.net/">http://opium.sourceforge.net/</a></div>
<div> </div>
<div>I very much encourage you to sit down for several days to read the papers and work through some tutorials. Otherwise, you will be at the mercy of the PP experts.</div>
<div> </div>
<div>Good luck,</div>
<div>P.S. Do the any of the developers mind if I make a minor contribution to</div>
<div><a href="http://www.quantum-espresso.org/wiki/index.php/Pseudopotentials">http://www.quantum-espresso.org/wiki/index.php/Pseudopotentials</a></div>
<div>Just want to add some additional references for the NC PP. </div>
<div> </div>
<div><span class="gmail_quote">On 8/22/07, <b class="gmail_sendername"><a href="mailto:mgkrishn@ncsu.edu">mgkrishn@ncsu.edu</a></b> <<a href="mailto:mgkrishn@ncsu.edu">mgkrishn@ncsu.edu</a>> wrote:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Dear All,<br><br>I am trying to get LDA - psuedo potential for Bi and/or PBE - psuedo<br>potential for Te. I am trying to run PW for Bi2Te3 and following is what
<br>is available on pwscf. Does anyone have hese or send me guidance to<br>generate compatible psueopotentials<br><br>Thanks<br><br>Krishnan<br><br>Name: Bismuth<br>Symbol: Bi<br>Atomic number: 83<br>Atomic configuration: [Xe+4f+5d] 6s2 6p2
<br>Atomic mass: 208.98038(2)<br><br>Available pseudopotentials:<br><br>Bi.pbe-d-mt.UPF (details)<br><br> Perdew-Burke-Ernzerhof (PBE) exch-corr<br> semicore state d in valence<br> Martins-Troullier
<br><br><br>Name: Tellurium<br>Symbol: Te<br>Atomic number: 52<br>Atomic configuration: [Kr+4d] 5s2 5p4<br>Atomic mass: 127.60 (3)<br><br>Available pseudopotentials:<br><br>Te.pz-bhs.UPF (details)<br><br> Perdew-Zunger (LDA) exch-corr
<br> Bachelet-Hamann-Schlueter and derived<br><br>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://www.democritos.it/mailman/listinfo/pw_forum">
http://www.democritos.it/mailman/listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><br>-- <br>Nichols A. Romero, Ph.D.<br>DoD User Productivity Enhancement and Technology Transfer (PET) Group<br>High Performance Technologies, Inc.
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