[Pw_forum] Paw pseudo-potential for Ti

[Jesús Cruz]

Dear Lorenzo
   Thank you for your help.
Best Regards
Jesus Cruz

On Thu, Oct 30, 2008 at 8:21 AM, Lorenzo Paulatto <paulatto at sissa.it> wrote:

> Jesús Cruz ha scritto:
> > Dear pwscf users
> >    Does anyone have generated a paw pseudopotential for Ti? would you
> > share the UPF file and/or the ld1 input file.
> I've attached it, it should work fine. Suggested cutoff is about 25 Ry,
> but you've better test it and density cutoff accurately. No guarantee is
> provided, as usual.
>
> bye
>
> --
> Lorenzo Paulatto
> SISSA  &  DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> skype: paulatz
> www:   http://people.sissa.it/~paulatto/<http://people.sissa.it/%7Epaulatto/>
>
>
>
>  &input
>    title='Ti',
>    prefix='Ti/ld1'
>    zed=22,
>    config='[Ar] 3d2 4s2 4p0',
>    iswitch=3,
>    dft='PBE',
>    nld=3
>      eminld=-10,
>      emaxld=10,
>      deld=0.01d0
>      rlderiv=2.65
>  /
>  &inputp
>   lloc=-2,
>     rcloc=1.80
>   pseudotype=3,
>   nlcc=.false.
>   !  new_core_ps=.true.
>   !  rcore=1.60
>   file_pseudopw='Ti.pbe-paw_kj-3s3p.UPF'
>   author='"Lorenzo Paulatto" <paulatto at sissa.it>'
>   lpaw = .true.
>     which_augfun='BESSEL'
>     rmatch_augfun=2.10
>   file_screen='Ti/ld1.scr'
>   tm=.true.
> !nX n  l   occ   nrg   rmin   rcut
>  /
> 8
> 3S  1  0  2.00  0.00  1.00  1.90
> 3P  2  1  6.00  0.00  1.00  1.90
> 3D  3  2  2.00  0.00  1.00  2.30
> 3D  3  2  0.00  0.05  1.00  2.30
> 4S  2  0  2.00  0.00  1.00  2.30
> 4S  2  0  0.00  0.50  1.00  2.30
> 4P  3  1  0.00  0.00  1.00  2.30
> 4P  3  1  0.00  0.50  1.00  2.30
>
>
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