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
