No subject

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
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>
>   Giuseppe Mattioli                           =20
>   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA  =20
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