Hola Salvador, I understood that I didn't need to check for those things in this case. I was asking to learn for next time in case I need to do it in the future. But that's ok... Now, going back to the problem. When you say to free the PAO blocks you mean to go from using DZP to use TZP instead, right? Thanks, Miguel
2016-01-17 15:15 GMT-05:00 Salvador Barraza-Lopez <[email protected]>: > Hola Miguel, > > > The analysis I suggested is provided in the paper already, I meant to say > that when you work with a new pseudo later on, you carry these checks > before embarking on your calculations. > > > The main difference between SIESTA and other codes concerns the expansion > of wavefunctions: In order to reach the precision you need, it may be > necessary to enlarge your basis set, or to work with it otherwise. There is > a paper by Ordejon and coworkers where an analysis of the basis set at a > metal-vacuum interface is provided... it is cited in the paper, it is a PRB > from about 2008 if I am not mistaken. > > > In a few words, the discrepancy seems to be a matter of precision now > > 1) Work with the basis set: Free the PAO blocks to begin with. Explore a > TZP basis size. > > 2) Increase the k-points until your total energy converges > > 3) Increase mesh cutoff > > > Finally, take the INP files, and add the flag so that they are recompiled > with the RPBE flavor. > > > Best regards, > > -Salvador > > > > > ------------------------------ > *From:* [email protected] <[email protected]> on behalf of > Miguel Ruphuy <[email protected]> > *Sent:* Sunday, January 17, 2016 1:11 PM > *To:* [email protected] > *Subject:* Re: [SIESTA-L] Problem with pseudopotential I think > > Dear Salvador, > Thanks for the reply. > I tried the Pseudopotentials you sent me and I got -0.47 which is still > far from the -0.33. > With respect to the part where you say "When you contrast pseudos, do make > sure lattice constants and band structures match all-elecron > (pseudopotential-free) values." I am wondering how? > I don't how to make sure the lattice constants match? Do you mean that the > lattice constant I use in Siesta match to a lattice constant from a .psf > file? if so, where do you see the lattice constant in the psf file? > For the band structures, I am guessing that you do a simulation with one > electron in Siesta, right?. how do you get the all electron band structure > plot? > Please find below the fdf code in case there is another issue. > Thanks so much, > Miguel > > > SystemName PtH > SystemLabel PtH > > NumberOfAtoms 13 > NumberOfSpecies 2 > > %block ChemicalSpeciesLabel > 1 78 Pt > 2 1 H > %endblock ChemicalSpeciesLabel > > > PAO.BasisSize DZP > PAO.BasisType split > PAO.EnergyShift 0.0001 Ry > > XC.functional GGA > XC.authors RPBE > > > LatticeConstant 1.0000 Ang > %block LatticeVectors > > 5.685138521 0 0 > 2.84256926 4.923474383 0 > 0 0 41.1488 > > %endblock LatticeVectors > #41.1488 > > > MeshCutoff 200 Ry # > # > > MaxSCFIterations 300 > DM.MixingWeight 0.1 > DM.NumberPulay 10 > DM.Tolerance 1.d-4 > > SolutionMethod diagon > OccupationFunction FD #Fermi > ElectronicTemperature 300 K pp # Temp. for Fermi smearing > > DivideAndConquer true > > # WriteDenchar true > > # The HOMO is state 844 > # States from 640 to 920 > > # %block WaveFuncKPoints > # 0.000 0.000 0.000 from 640 to 920 > # %endblock WaveFuncKPoints > > %block kgrid_Monkhorst_Pack > 4 0 0 0.5 > 0 4 0 0.5 > 0 0 1 0.5 > %endblock Kgrid_Monkhorst_Pack > > > MD.TypeOfRun CG > MD.MaxForceTol 0.01 eV/Ang > MD.NumCGsteps 500 > > #SaveElectrostaticPotential true > SaveHS true > > DM.UseSaveDM true > > > ZM.UnitsLength Ang > %block Zmatrix > cartesian > 1 0.00000 0.00000 4.64190 1 1 1 > 1 2.84257 0.00000 4.64190 1 1 1 > 1 1.42128 2.46174 4.64190 1 1 1 > 1 4.26385 2.46174 4.64190 1 1 1 > 1 1.42128 0.82058 2.32095 0 0 0 > 1 4.26385 0.82058 2.32095 0 0 0 > 1 2.84257 3.28232 2.32095 0 0 0 > 1 5.68514 3.28232 2.32095 0 0 0 > 1 2.84257 1.64116 0.00000 0 0 0 > 1 5.68514 1.64116 0.00000 0 0 0 > 1 4.26385 4.10290 0.00000 0 0 0 > 1 7.10642 4.10290 0.00000 0 0 0 > 2 2.84971775 1.36734714 6.77649 1 1 1 > > > %endblock Zmatrix > > > > > > 2016-01-16 12:44 GMT-05:00 Salvador Barraza-Lopez <[email protected]>: > >> Dear Miguel, >> >> Please have a look at Figures 1 and 6 --both dealing with bulk Pt-- on >> the following paper: >> http://www.sciencedirect.com/science/article/pii/S0927025614007940 >> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.sciencedirect.com_science_article_pii_S0927025614007940&d=BQMFaQ&c=JL-fUnQvtjNLb7dA39cQUcqmjBVITE8MbOdX7Lx6ge8&r=n_Y76F1vumEs9EYNHN2gzA5FD9jzyPhrzl3eOzxCHIQ&m=lpSzS1apfAYaHPmBQ7Vpu7cy-bY4tMFfBYXQ4yiCfLc&s=Jpv1Jz_vixhVcKrGDzU9BBmBLij7u_yHjmKhsEDQtFo&e=> >> >> >> All pseudos discussed on that paper are available as a zip file free of >> charge at: >> >> http://www.sciencedirect.com/science/article/pii/S2352340914000353 >> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.sciencedirect.com_science_article_pii_S2352340914000353&d=BQMFaQ&c=JL-fUnQvtjNLb7dA39cQUcqmjBVITE8MbOdX7Lx6ge8&r=n_Y76F1vumEs9EYNHN2gzA5FD9jzyPhrzl3eOzxCHIQ&m=lpSzS1apfAYaHPmBQ7Vpu7cy-bY4tMFfBYXQ4yiCfLc&s=spRgEonQZ8979MbpXReoVBr7YCOYLmsplA5-lGLkDiU&e=> >> >> >> When you contrast pseudos, do make sure lattice constants and band >> structures match all-elecron (pseudopotential-free) values. >> >> >> Best regards, >> >> -Salvador >> >> >> >> >> >> ------------------------------ >> *From:* [email protected] <[email protected]> on behalf of >> Miguel Ruphuy <[email protected]> >> *Sent:* Saturday, January 16, 2016 9:47 AM >> *To:* [email protected] >> *Subject:* [SIESTA-L] Problem with pseudopotential I think >> >> Hi, >> So, I am new at this. So, I am trying to reproduce the results of the >> following paper: >> doi: 10.1149/1.1856988 (J. K. Nørskova et al. ,Trends in the Exchange >> Current for Hydrogen Evolution) >> So, I got a decent result for Au. For the adsorption energy of hydrogen >> (at 0.25ML coverage) I got 0.20 whereas they got 0.21. >> Now, I tried again for Pt (at 0.25ML coverage) and I got -21.37. (It >> should be -0.33 according to the paper). So, I though it was the pseudo >> potential. I found two other pseudopotentials in internet and I got -0.47 >> and -0.51 respectively. So, I was wondering how can I get a pseudopotential >> that works? In the paper they used ultra-soft pseudopotentials, but I think >> it doesn't work on Siesta right? >> >> Thanks, >> Miguel >> > >
