<div>Dear Sclauzero,</div>
<div> </div>
<div>Thanks a lot!</div>
<div> </div>
<div><br><br> </div>
<div class="gmail_quote">2009/4/9 Gabriele Sclauzero <span dir="ltr"><<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>></span><br>
<blockquote style="BORDER-LEFT: #ccc 1px solid; MARGIN: 0px 0px 0px 0.8ex; PADDING-LEFT: 1ex" class="gmail_quote">
<div class="im"><br>Jianping Dai wrote:<br>> Dear All,<br>><br>> I am a new user of PWSCF. I want to the difference between the two<br>> pseudopotentials:<br>><br>><br></div>> *Zn.pbe-van.UPF*<br>> <<a href="http://www.quantum-espresso.org/pseudo/1.3/UPF/Zn.pbe-van.UPF" target="_blank">http://www.quantum-espresso.org/pseudo/1.3/UPF/Zn.pbe-van.UPF</a>><br>
> (*details*<br>> <<a href="http://www.quantum-espresso.org/pseudo/upfdetails.php?upf=Zn.pbe-van.UPF" target="_blank">http://www.quantum-espresso.org/pseudo/upfdetails.php?upf=Zn.pbe-van.UPF</a>>)<br>
<div class="im">><br>> Perdew-Burke-Ernzerhof (PBE) exch-corr<br>> Vanderbilt ultrasoft<br>><br></div>> *Zn.bp-van_ak.UPF*<br>> <<a href="http://www.quantum-espresso.org/pseudo/1.3/UPF/Zn.bp-van_ak.UPF" target="_blank">http://www.quantum-espresso.org/pseudo/1.3/UPF/Zn.bp-van_ak.UPF</a>><br>
> (*details*<br>> <<a href="http://www.quantum-espresso.org/pseudo/upfdetails.php?upf=Zn.bp-van_ak.UPF" target="_blank">http://www.quantum-espresso.org/pseudo/upfdetails.php?upf=Zn.bp-van_ak.UPF</a>>)<br>
<div class="im">><br>><br>> Becke-Perdew gradient-corrected functional<br>> Vanderbilt ultrasoft<br>> author: ak<br>><br>> It just generated by differnent author?<br><br></div>
No, I think they use different exchange and correlation functional. In order to understand<br>which XC functional has been used to build a PP file (before using it), you should look<br>inside the file itself (which is plain ASCII text).<br>
In this case you would find these strings:<br><br>In Zn.pbe-van.UPF:<br> SLA PW PBE PBE PBE Exchange-Correlation functional<br><br>while in Zn.bp-van_ak.UPF:<br> SLA PZ B88 P86 BP Exchange-Correlation functional<br>
<br>The first two codes indicate exchange and correlation functionals for the local spin<br>density, while the third and fourth for the gradient corrected part. The fifth is the<br>identification code for the whole functional (if existing).<br>
These codes are those reported, for instance, at the beginning of the output of a pw.x<br>calculation.<br>Each code is mapped to an integer defined inside Modules/functionals.f90. These codes are<br>then used to access the corresponding formulas for the exchange and correlations parts,<br>
which you can find inside flib/functionals.f90 and flib/lsda_functionals.f90 for the<br>spin-polarized versions.<br><br>HTH<br><br>GS<br><br>><br>><br>><br>> Thanks!<br>><br>><br>> ------------------------------------------------------------------------<br>
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<br>--<br><br><br>o ------------------------------------------------ o<br>| Gabriele Sclauzero, PhD Student |<br>| c/o: SISSA & CNR-INFM Democritos, |<br>| via Beirut 2-4, 34014 Trieste (Italy) |<br>
| email: <a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a> |<br>| phone: +39 040 3787 511 |<br>| skype: gurlonotturno |<br>o ------------------------------------------------ o<br>
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