Dear All,<br><br>i want to make calculations with PBE functional for a system including Fe,Se,Te elements.<br>At the webpage:<br><br><a href="http://www.quantum-espresso.org/pseudo.php">http://www.quantum-espresso.org/pseudo.php</a><br>
<br>i can find for Se:<br><p>
<span class="grigio">
 <a href="http://www.quantum-espresso.org/pseudo/1.3/UPF/Se.pbe-van.UPF" class="aranciolink">Se.pbe-van.UPF</a>   (<a href="http://www.quantum-espresso.org/pseudo/upfdetails.php?upf=Se.pbe-van.UPF" class="aranciolink">details</a>)
</span>
</p><pre>    Perdew-Burke-Ernzerhof (PBE) exch-corr<br>        Vanderbilt ultrasoft<br><br>then for Fe:<br><br><span class="grigio"><a href="http://www.quantum-espresso.org/pseudo/1.3/UPF/Fe.pbe-sp-mt_gipaw.UPF" class="aranciolink">Fe.pbe-sp-mt_gipaw.UPF</a>   (<a href="http://www.quantum-espresso.org/pseudo/upfdetails.php?upf=Fe.pbe-sp-mt_gipaw.UPF" class="aranciolink">details</a>)
</span></pre>
<p>
</p>       Perdew-Burke-Ernzerhof (PBE) exch-corr
         semicore state s in valence
         semicore state p in valence
         Martins-Troullier
                author: gipaw Perdew-Wang 91 gradient-corrected functional <br>
<p>
<span class="grigio">
 <a href="http://www.quantum-espresso.org/pseudo/1.3/UPF/Fe.pbe-sp-van.UPF" class="aranciolink">Fe.pbe-sp-van.UPF</a>   (<a href="http://www.quantum-espresso.org/pseudo/upfdetails.php?upf=Fe.pbe-sp-van.UPF" class="aranciolink">details</a>)
</span>
</p>       Perdew-Burke-Ernzerhof (PBE) exch-corr
         semicore state s in valence
         semicore state p in valence
         Vanderbilt ultrasoft
<p>
<span class="grigio">
 <a href="http://www.quantum-espresso.org/pseudo/1.3/UPF/Fe.pbe-sp-van_mit.UPF" class="aranciolink">Fe.pbe-sp-van_mit.UPF</a>   (<a href="http://www.quantum-espresso.org/pseudo/upfdetails.php?upf=Fe.pbe-sp-van_mit.UPF" class="aranciolink">details</a>)
</span>
</p>       Perdew-Burke-Ernzerhof (PBE) exch-corr
         semicore state s in valence
         semicore state p in valence
         Vanderbilt ultrasoft
                author: mit
<p>
<span class="grigio">
 <a href="http://www.quantum-espresso.org/pseudo/1.3/UPF/Fe.pbe-nd-rrkjus.UPF" class="aranciolink">Fe.pbe-nd-rrkjus.UPF</a>   (<a href="http://www.quantum-espresso.org/pseudo/upfdetails.php?upf=Fe.pbe-nd-rrkjus.UPF" class="aranciolink">details</a>)
</span>
</p>       Perdew-Burke-Ernzerhof (PBE) exch-corr
         nonlinear core-correction
         semicore state d in valence
         Rabe Rappe Kaxiras Joannopoulos (ultrasoft)
<p>
<span class="grigio">
 <a href="http://www.quantum-espresso.org/pseudo/1.3/UPF/Fe.pbe-sp-van_ak.UPF" class="aranciolink">Fe.pbe-sp-van_ak.UPF</a>   (<a href="http://www.quantum-espresso.org/pseudo/upfdetails.php?upf=Fe.pbe-sp-van_ak.UPF" class="aranciolink">details</a>)
</span>
</p>       Perdew-Burke-Ernzerhof (PBE) exch-corr
         semicore state s in valence
         semicore state p in valence
         Vanderbilt ultrasoft
                author: ak
<pre><br>and then for Te:<br></pre><p>
<span class="grigio">
 <a href="http://www.quantum-espresso.org/pseudo/1.3/UPF/Te.pbe-rrkj.UPF" class="aranciolink">Te.pbe-rrkj.UPF</a>   (<a href="http://www.quantum-espresso.org/pseudo/upfdetails.php?upf=Te.pbe-rrkj.UPF" class="aranciolink">details</a>)
</span>
</p>       Perdew-Burke-Ernzerhof (PBE) exch-corr
         Rabe Rappe Kaxiras Joannopoulos (norm-conserving)<br><br><br>basically i cannot find same type of these pseudopotentials. :-)<br>I think in principle it is not really good to mix types of pseudopotentials.<br>however i have checked that doing calculation with PW and using pseudo:<a href="http://www.quantum-espresso.org/pseudo/1.3/UPF/Te.pbe-rrkj.UPF" class="aranciolink"><span class="grigio"><br>
<br></span></a><a href="http://www.quantum-espresso.org/pseudo/1.3/UPF/Fe.pbe-sp-van.UPF" class="aranciolink">Fe.pbe-sp-van.UPF</a><br><a href="http://www.quantum-espresso.org/pseudo/1.3/UPF/Te.pbe-rrkj.UPF" class="aranciolink"><span class="grigio"> </span></a><span class="grigio"><a href="http://www.quantum-espresso.org/pseudo/1.3/UPF/Te.pbe-rrkj.UPF" class="aranciolink">Te.pbe-rrkj.UPF</a></span><br>
<span class="grigio"><a href="http://www.quantum-espresso.org/pseudo/1.3/UPF/Se.pbe-van.UPF" class="aranciolink">Se.pbe-van.UPF</a><br><br>i can get good band structures very close to another dft code (all-electron). <br>
</span>moreover i would appreciate much more to have Te Vanderbilt ultrasoft pseudopotential.<br>Before going to generate it (i must confess i`m not an expert :-).... ), i ask you if here there is someone who generated already this pseudo and he could share it with me or if you know if i can download it from some website.<br>
<br>i thank you in advance.<br><br>cheers,<br><br>Gianluca Giovannetti<br><br><br><br><pre><br></pre>