Dear Sclauzero, Thanks a lot!
2009/4/9 Gabriele Sclauzero <sclauzer at sissa.it> > > Jianping Dai wrote: > > Dear All, > > > > I am a new user of PWSCF. I want to the difference between the two > > pseudopotentials: > > > > > > *Zn.pbe-van.UPF* > > <http://www.quantum-espresso.org/pseudo/1.3/UPF/Zn.pbe-van.UPF> > > (*details* > > < > http://www.quantum-espresso.org/pseudo/upfdetails.php?upf=Zn.pbe-van.UPF>) > > > > Perdew-Burke-Ernzerhof (PBE) exch-corr > > Vanderbilt ultrasoft > > > > *Zn.bp-van_ak.UPF* > > <http://www.quantum-espresso.org/pseudo/1.3/UPF/Zn.bp-van_ak.UPF> > > (*details* > > < > http://www.quantum-espresso.org/pseudo/upfdetails.php?upf=Zn.bp-van_ak.UPF > >) > > > > > > Becke-Perdew gradient-corrected functional > > Vanderbilt ultrasoft > > author: ak > > > > It just generated by differnent author? > > No, I think they use different exchange and correlation functional. In > order to understand > which XC functional has been used to build a PP file (before using it), you > should look > inside the file itself (which is plain ASCII text). > In this case you would find these strings: > > In Zn.pbe-van.UPF: > SLA PW PBE PBE PBE Exchange-Correlation functional > > while in Zn.bp-van_ak.UPF: > SLA PZ B88 P86 BP Exchange-Correlation functional > > The first two codes indicate exchange and correlation functionals for the > local spin > density, while the third and fourth for the gradient corrected part. The > fifth is the > identification code for the whole functional (if existing). > These codes are those reported, for instance, at the beginning of the > output of a pw.x > calculation. > Each code is mapped to an integer defined inside Modules/functionals.f90. > These codes are > then used to access the corresponding formulas for the exchange and > correlations parts, > which you can find inside flib/functionals.f90 and > flib/lsda_functionals.f90 for the > spin-polarized versions. > > HTH > > GS > > > > > > > > > Thanks! > > > > > > ------------------------------------------------------------------------ > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > -- > > > o ------------------------------------------------ o > | Gabriele Sclauzero, PhD Student | > | c/o: SISSA & CNR-INFM Democritos, | > | via Beirut 2-4, 34014 Trieste (Italy) | > | email: sclauzer at sissa.it | > | phone: +39 040 3787 511 | > | skype: gurlonotturno | > o ------------------------------------------------ o > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090410/9d8a4fa6/attachment.htm
