[Pw_forum] error in pseudopotential generation

[Leonardo Matheus]

With "pseudotype=1" you can use just one projector for each "L", and
you used 2 "P"s and 2 "S"s.

Leonardo Jorge
Nanomol group
Universidade de São Paulo, Brazil

On Tue, Aug 24, 2010 at 10:14, mohaddeseh abbasnejad
<m.abbasnejad at gmail.com> wrote:
>
> Dear users,
>
> I have faced this error while trying to generate a pseudopotential for Ti.
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from ld1_readin : error #         1
>      Two wavefunctions for the same l
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> Can any one tell me what's wrong?
>
> Thanks in advance.
>
> This is my input file:
>
>  &input
>         title='Ti',
>         zed=22.0,
>         rel=1,
>         iswitch=3,
>         rlderiv=2.50,
>         eminld=-4.0,
>         emaxld=4.0,
>         deld=0.02,
>         nld=5,
>         config='[Ne] 3s2 3p6 3d2 4s2 4p0',
>         dft='PBE'
>  /
>  &inputp
>         pseudotype=1
>         lloc=0,
>         file_pseudopw='Ti.ncpp',
>        ! nlcc=.true.,
>        ! rcore=0.8,
>  /
> 5
> 3D  5  2  2.00  0.00  1.0 1.0
> 3P  4  1  6.00  0.00  2.7 2.7
> 4P  3  1  0.00  0.00  2.7 2.7
> 3S  2  0  2.00 -0.00  2.2 2.2
> 4S  1  0  2.00 -0.00  2.2 2.2
>
>
>
> --
> ---------------------------------------------------------
>
> Mohaddeseh Abbasnejad,
> Room No. 323, Department of Physics,
> University of Tehran, North Karegar Ave.,
> Tehran, P.O. Box: 14395-547- IRAN
> Tel. No.: +98 21 6111 8634  & Fax No.: +98 21 8800 4781
> Cellphone: +989177317514
> E-Mail:     m.abbasnejad at gmail.com
> Website:  http://physics.ut.ac.ir
>
> ---------------------------------------------------------
>
>
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