Hello, Il giorno 27/mag/2011, alle ore 20.05, Tram Bui ha scritto:
> Dear Gabriele, > Thank you for your respond. Just to make sure that I'm understanding your > answer correctly, below is a shortcut on the output file of my PP testing: > > ---------------------- Testing the pseudopotential ---------------------- > > > scalar relativistic calculation > > atomic number is 55.00 valence charge is 1.00 > dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 > mesh =1251 r(mesh) = 101.25750 xmin = -7.00 dx = 0.01250 > > n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry) > 1 0 6S 1( 0.50) -0.17728 -0.17238 -0.00490 > 2 1 6P 1( 0.50) -0.07657 -0.07687 0.00030 > 3 2 5D 1( 0.00) -0.05580 -0.05081 -0.00499 > > eps = 8.5E-15 iter = 22 > > Etot = -15573.817276 Ry, -7786.908638 Ha, -211892.560039 eV > Etotps = -0.217507 Ry, -0.108753 Ha, -2.959329 eV > dEtot_ae = 0.049938 Ry > dEtot_ps = 0.048795 Ry, Delta E= 0.001144 Ry > > Ekin = 0.080184 Ry, 0.040092 Ha, 1.090963 eV > So I should look at the "De AE-PS (Ry)", which is the difference in the > eigenvalues? or the "Delta E"? I assume it is the Delta E based on your > respond. But am I correct? I would say that you should look at both, but what Paolo was referring to in the guide is the second thing. The Delta E looks fair to me, that's what you can expect from standard USPP. The difference in the eigenvalues seems instead a bit too large, maybe you can still improve a bit the quality of the PP. HTH GS > > Regards, > Tram > > On Thu, May 26, 2011 at 2:16 AM, Gabriele Sclauzero <sclauzer at sissa.it> > wrote: > > Il giorno 26/mag/2011, alle ore 01.00, Tram Bui ha scritto: > >> Dear Paul, >> In the file that I have attached here (Paul's note on PP generation), >> under section 3.10: checking for transferability, you have mentioned about >> the:"The error on total energy di?erences >> between PP and AE results gives a feeling on how good the PP is." Do you >> mean the difference in AE and PP eigenvalues? > > No, I think here Paolo "Paul" Giannozzi really meant what you understood > first, but you didn't get it in the correct way. > You should really compare total energy differences, which means: > E_2(AE) - E_1(AE) versus E_2(PS) - E_1(PS) > where 1 and 2 label two different electronic configurations, and NOT > E_1(PS) versus E_1(AE) > as you are probably trying to do. > >> because I saw the Etot and Etotps are huge difference > > This is often the case, given the high degree of freedom in the choice of PP > parameters (especially for the local potential, I suppose). > >> but their eigenvalue (e, Ry) are closed. > > Indeed this is how it should be, since the modern PP are designed to > reproduce the scattering properties of the AE atomic potential as best as > possible. > >> >> Dear QE users, >> I'm trying to test the Cs' US PP with reference configuration of :[Xe] >> 6s1 5d0 6p0. To test the PP, I'm using these five configuration (just by >> guessing): >> configts(1)= '6s1 6p0 5d0' >> configts(2)= '6s0.5 6p0.5 5d0' >> configts(3)= '6s0.5 6p0 5d0.5' >> configts(4)= '6s0 6p1 5d0' >> configts(5)= '6s0 6p0 5d1' >> My questions are: >> - how to choose the configurations for PP testing based on the reference >> one? is there a strategy or some sort? > > Use some reasonable configurations (remove or add one electron, or a fraction > of it, move one or more electrons between different orbitals, ...). > The choice may also be driven by the class of materials that you are going to > study (e.g. ionic crystals). > >> - how many configurations are enough for the test? > > That's up to you... 5 look enough for me. Don't forget to do some testing > with the solid state code (e.g. bond distance of dimers, lattice constant of > simple solids...). > > > HTH > > > GS > >> >> Thank you very much, >> >> Tram Bui >> >> M.S. Materials Science & Engineering >> trambui at u.boisestate.edu >> >> <pseudo-gen.pdf>_______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum > > > ? Gabriele Sclauzero, EPFL SB ITP CSEA > PH H2 462, Station 3, CH-1015 Lausanne > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > -- > Tram Bui > > M.S. Materials Science & Engineering > trambui at u.boisestate.edu > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110530/1a290525/attachment.htm
