> Do you mean that hybrid calcs can be performed only with Norm Conserving > ones?
Yes, absolutely...:-( On Thursday 24 May 2012 16:16:27 giacsport at libero.it wrote: > Dear Giuseppe, > really thanks for the very clear and helpful > reply. > > But let me ask you this. > > From the psesudo library of PWSCF I took the > > Cu.pbe-n-van.UPF (hard to say...I dont find it anymore in the > database....has the database been changed recently?...anyway the header of > the pseudo is reported below) > > pseudo that is a USPP one. > > Do you mean that hybrid calcs can be performed only with Norm Conserving > ones? > > :'( > > Thanks once more! > > Best, > Giacomo > > > the pseudo header > > <PP_INFO> > Generated using Vanderbilt code, version 7 3 > 4 > Author: unknown Generation date: 4 3 > 5 > Automatically converted from original > format > 1 The Pseudo was generated with a Scalar-Relativistic > Calculation 2.00000000000E+00 Local Potential cutoff radius > nl pn l occ Rcut Rcut US E pseu > 3D 3 2 9.50 10.00000000000 2.00000000000 -0.60492460120 > 4S 4 0 1.00 10.00000000000 2.10000000000 -0.43710222811 > 4P 4 1 0.50 10.00000000000 2.20000000000 -0.10740671642 > </PP_INFO> > > > <PP_HEADER> > 0 Version Number > Cu Element > US Ultrasoft pseudopotential > T Nonlinear Core Correction > SLA PW PBE PBE PBE Exchange-Correlation functional > 11.00000000000 Z valence > -121.01063523375 Total energy > 0.0000000 0.0000000 Suggested cutoff for wfc and rho > 2 Max angular momentum component > 867 Number of points in mesh > 3 6 Number of Wavefunctions, Number of Projectors > Wavefunctions nl l occ > 3D 2 9.50 > 4S 0 1.00 > 4P 1 0.50 > </PP_HEADER> > > >----Messaggio originale---- > >Da: giuseppe.mattioli at ism.cnr.it > >Data: 24/05/2012 11.27 > >A: "giacsport at libero.it"<giacsport at libero.it>, "PWSCF > >Forum"<pw_forum at pwscf. > > org> > > >Ogg: Re: [Pw_forum] HSE vs PBE > > > > > >Dear Giacomo > > > >> is it OK? can I do it? I.e., using PBE psudopotential for HSE > >> calculations? > > > >A the present time, there is no other way to perform hybrid calculations > >but > > with GGA (norm > > >conserving) pseudopotentials. In this regard, I suppose that a 95 Ry wfc > > cutoff may be poor for > > >copper (with semicore 3s and 3p). You should test the convergence of your > >PBE > > results before > > >attempting HSE calculations. > > > >> and then use the same for HSE (same pseudopotentials at PBE, taken from > >> the PwSCF website) > > > >I'm quite puzzled... There is no NC pseudopotential for copper in the > > website. Do you mean the > > >pslibrary? > > > >> input_dft='hse', nqx1= 2, nqx2= 2, nqx3= 2, > > > >You should check the convergence of your results wrt the blend of k points > > and q points, and this is > > >the most painful task when using hybrid functionals (and metals are very > > sensitive to k points...). > > >In practice, be sure to the convergence of k points in the PBE > >calculation, > > and starting from > > >nqx1= 1, nqx2= 1, nqx3= 1, > > > >try to reach convergence (or reach the most bloody-cpu-consuming grid you > >can > > afford) wrt the q > > >points. > > > >> nspin=2 > > > >Copper is nonmagnetic, and you have an even number of atoms. Save (a lot > >of) > > time with nspin=1. > > >> nbnd = 80 > >> occupations='smearing' > > > >The latter provide already a fair number of unoccupied states, you do not > > need to use the former. > > >HTH > > > >Giuseppe > > > >On Thursday 24 May 2012 04:45:14 giacsport at libero.it wrote: > >> Dear All, > >> > >> I am using the development version of PWscf. > >> > >> I would like to ask you this question. > >> > >> I want to make HSE hybrid calculations (vc-relax) using pseudopotential > >> at PBE level. > >> I want indeed test the impact of the hybrid functional in the lattice > >> parameter (this is the case of Copper) > >> > >> I mean is it a correct procedure to optimize the system with such > >> initial settings > >> > >> / > >> &system > >> > >> ibrav= 2, celldm(1) = 6.830792531 > >> nat= 4, ntyp= 1, nspin=2, > >> ecutwfc = 95., nbnd = 80, occupations='smearing', > >> degauss=0.01,smearing='gaussian', starting_magnetization(1)=1 > >> > >> / > >> > >> and then use the same for HSE (same pseudopotentials at PBE, taken from > >> the PwSCF website) > >> > >> / > >> &system > >> > >> ibrav= 2, celldm(1) = 6.830792531 > >> nat= 4, ntyp= 1, nspin=2, > >> ecutwfc = 95., nbnd = 80, occupations='smearing', > >> degauss=0.01,smearing='gaussian', starting_magnetization(1)=1 > >> input_dft='hse', nqx1= 2, nqx2= 2, nqx3= 2, > >> x_gamma_extrapolation = .TRUE. > >> > >> / > >> > >> is it OK? can I do it? I.e., using PBE psudopotential for HSE > >> calculations? > >> > >> > >> Thanks in advance for any suggestion! > >> > >> Best, > >> Giacomo > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <giuseppe.mattioli at ism.cnr.it>
