Cu.pbe-n-van.UPF (hard to say...I dont find it anymore in the database....= has=20 the database been changed recently?...anyway the header of the pseudo is=20 reported below)
pseudo that is a USPP one. Do you mean that hybrid calcs can be performed only with Norm Conserving on= es?=20 :'( Thanks once more! Best, Giacomo the pseudo header <PP_INFO> Generated using Vanderbilt code, version 7 3 =20 4 =20 Author: unknown Generation date: 4 3 =20 5 =20 Automatically converted from original=20 format =20 1 The Pseudo was generated with a Scalar-Relativistic Calculatio= n 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 >pwsc= f. org> >Ogg: Re: [Pw_forum] HSE vs PBE > > >Dear Giacomo > >> is it OK? can I do it? I.e., using PBE psudopotential for HSE calculatio= ns? > >A the present time, there is no other way to perform hybrid calculations b= ut=20 with GGA (norm=20 >conserving) pseudopotentials. In this regard, I suppose that a 95 Ry wfc= =20 cutoff may be poor for=20 >copper (with semicore 3s and 3p). You should test the convergence of your = PBE=20 results before=20 >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=20 website. Do you mean the=20 >pslibrary? > >> input_dft=3D'hse', nqx1=3D 2, nqx2=3D 2, nqx3=3D 2, > >You should check the convergence of your results wrt the blend of k points= =20 and q points, and this is=20 >the most painful task when using hybrid functionals (and metals are very= =20 sensitive to k points...). >In practice, be sure to the convergence of k points in the PBE calculation= ,=20 and starting from > >nqx1=3D 1, nqx2=3D 1, nqx3=3D 1, > >try to reach convergence (or reach the most bloody-cpu-consuming grid you = can=20 afford) wrt the q=20 >points. > >> nspin=3D2 > >Copper is nonmagnetic, and you have an even number of atoms. Save (a lot o= f)=20 time with nspin=3D1. > >> nbnd =3D 80 >> occupations=3D'smearing' > >The latter provide already a fair number of unoccupied states, you do not= =20 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. >>=20 >> I would like to ask you this question. >>=20 >> 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) >>=20 >> I mean is it a correct procedure to optimize the system with such initia= l >> settings >>=20 >> / >> &system >> ibrav=3D 2, celldm(1) =3D 6.830792531 >> nat=3D 4, ntyp=3D 1, nspin=3D2, >> ecutwfc =3D 95., nbnd =3D 80, occupations=3D'smearing', >> degauss=3D0.01,smearing=3D'gaussian', starting_magnetization(1)=3D1 >> / >>=20 >> and then use the same for HSE (same pseudopotentials at PBE, taken from = the >> PwSCF website) >>=20 >> / >> &system >> ibrav=3D 2, celldm(1) =3D 6.830792531 >> nat=3D 4, ntyp=3D 1, nspin=3D2, >> ecutwfc =3D 95., nbnd =3D 80, occupations=3D'smearing', >> degauss=3D0.01,smearing=3D'gaussian', starting_magnetization(1)=3D1 >> input_dft=3D'hse', nqx1=3D 2, nqx2=3D 2, nqx3=3D 2, >> x_gamma_extrapolation =3D .TRUE. >> / >>=20 >> is it OK? can I do it? I.e., using PBE psudopotential for HSE calculatio= ns? >>=20 >>=20 >> Thanks in advance for any suggestion! >>=20 >> Best, >> Giacomo > >--=20 >******************************************************** >- Article premier - Les hommes naissent et demeurent >libres et =C3=A8gaux en droits. Les distinctions sociales >ne peuvent =C3=AAtre fond=C3=A8es que sur l'utilit=C3=A8 commune >- Article 2 - Le but de toute association politique >est la conservation des droits naturels et=20 >imprescriptibles de l'homme. Ces droits sont la libert=C3=A8, >la propri=C3=A8t=C3=A8, la s=C3=B9ret=C3=A8 et la r=C3=A8sistance =C3=A0 l= 'oppression. >******************************************************** > > Giuseppe Mattioli =20 > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA =20 > v. Salaria Km 29,300 - C.P. 10 =20 > I 00015 - Monterotondo Stazione (RM) =20 > Tel + 39 06 90672836 - Fax +39 06 90672316 =20 > E-mail: <giuseppe.mattioli at ism.cnr.it> >