Yes, I already did it with RPBE... I'll try the rest and see how it goes... Thanks so much!!! I really appreciate it Miguel
2016-01-17 15:51 GMT-05:00 Salvador Barraza-Lopez <[email protected]>: > Hola Miguel, > > Please accept my apologies. > > > On the basis part: Yes, I meant trying a TZP one. That may require to add > zeros, on an "explicit" PAO.Basis block... I don't remember the details at > the moment. > > > But indeed, you may want to increase basis extent towards the vacuum: > that is essentially the main idea. It would be nice if your quantity > improves as a result of this. > > > I also was wondering if you add the flag to the INP files so that the > pseudo is RPBE, as you indicate on your input file: Did you do that part > already? It appears so, but I was curious. > > > Cheers! > > -Salvador > > > > ------------------------------ > *From:* [email protected] <[email protected]> on behalf of > Miguel Ruphuy <[email protected]> > *Sent:* Sunday, January 17, 2016 2:38 PM > > *To:* [email protected] > *Subject:* Re: [SIESTA-L] Problem with pseudopotential I think > > 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 >>> >> >> >
