[Pw_forum] norm-conserving PAW PPs

[Ryky Nelson]

Dear Lorenzo,

thank you again for the detailed information, it's very useful.

Best,
Ryky




--------------------------------------------
Ryky Nelson
Institut für Anorganische Chemie
RWTH Aachen University

On Tue, Apr 18, 2017 at 11:02 AM, Lorenzo Paulatto <
lorenzo.paulatto at impmc.upmc.fr> wrote:

> On Saturday, 15 April 2017 14:42:07 CEST Ryky Nelson wrote:
> > Dear Lorenzo,
> >
> > thank you very much for the clarification, but is there such thing as
> > norm-conserving PAW psuedopotentials? Or in other words is that possible
> to
> > construct PAW PPs where the augmentation charge (Q) equals zero? Could
> you
> > or anyone tell me any PP libraries that provide norm-conserving PAW PPs?
>
> Dear Ryky,
> it is possible to generate norm-conserving PAW, by setting the
> norm-conserving
> (or augmentation) radius equal to the pseudization radius in the input of
> ld1.x, however, there is a little bug (feature?) in ld1.x that prevents it
> from working.
>
> So, first of all you have to change atomic/src/gener_pseudo.f90 at line
>  252 you change
>      IF ((which_augfun=='PSQ'.AND.ik(ns)/=ikus(ns)).OR.&
>                              (lpaw.AND..NOT.lnc2paw)) THEN
> to
>      IF ((which_augfun=='PSQ'.AND.ik(ns)/=ikus(ns))) THEN
>
> and recompile ld1.x
>
> Here is an example starting from the input of this file <
> http://www.quantum-espresso.org/wp-content/uploads/upf_file
> s/Si.pbe-n-kjpaw_psl.0.1.UPF>, it seems
> to work but I did not test it for real:
>
>  &input
>    title='Si',
>    prefix="Si_ld1"
>    zed=14.0,
>    rel=1,
>    config='[Ne] 3s2 3p2 3d-2.0 4f-2.0',
>    iswitch=3,
>    dft='PBE'
>    nld = 4
>    rlderiv=2.20,
>    eminld=-5,
>    emaxld=10,
>    deld=0.01,
>  /
>  &inputp
>    lpaw=.true.,
>    pseudotype=3,
>    file_pseudopw='Si.pbe-n-NCpaw.UPF',
>    author='ADC',
>    lloc=2,
>    which_augfun='BESSEL',
> !   rmatch_augfun=2.1,
>    nlcc=.true.,
>    new_core_ps=.true.,
>    rcore=1.3,
>    tm=.true.
>    file_wfcaegen='Si_ld1.aec'
> ! always plot the pseudo wfcs to check that they look ok
>    file_wfcncgen='Si_ld1.ncc'
>    file_core='Si/core'
>  /
> 5
> 3S  1  0  2.00  0.00  2.10  2.10  0.0
> 3S  1  0  0.00  0.20  1.80  1.80  0.0
> 3P  2  1  2.00  0.00  2.00  2.00  0.0
> 3P  2  1  0.00  0.40  2.00  2.00  0.0
> 3D  3  2 -2.00  0.30  1.80  1.80  0.0
>
>
>
>
>
>
>
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Université Paris 6
> phone: +33 (0)1 442 79822 / skype: paulatz
> www:   http://www-int.impmc.upmc.fr/~paulatto/
> mail:  23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
>
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