[Pw_forum] pseudo-potential problem

[premlata pandit]

Dear PWSCF users

I need fully relativistic ultrasoft pseudo-potential  for Pm. I tried to
generate it , but did not get success. If anyone can help me, I would be
grateful. its very important  for my Ph.d. work.

Thank you


On Wed, Jan 28, 2009 at 2:24 PM, Gabriele Sclauzero <sclauzer at sissa.it>wrote:

> To generate such pseudopotential is not an easy task, especially for those
> who have not
> much experience (included me). I think it's unprobable that someone of this
> community will
> do it for you in a short time (or maybe even in a long time).
>
> If you want to generate by yourself and you want some help, you have at
> least to show that
> you understand some basics on USPPs.
>
> So, please first read some documentation/paper/tutorial about Vanderbilt
> USPPs (maybe
> you'll find some on Vanderbilt's site
> http://www.physics.rutgers.edu/~dhv/uspp/<http://www.physics.rutgers.edu/%7Edhv/uspp/>),
> then
> maybe try to generate and test a scalar-relativistic PP and then switch to
> fully-relativistic.
>
> GS
>
> premlata pandit wrote:
> > Dear pwscf users,
> > I have been trying to generate the ultrasoft  pseudo potential for Pm
> > rare earth compound, but I've some problem
> > Here is my input file
> >
> >  &input
> >      title='Pm',
> >      zed=61.0,
> >      rel=2,
> >      rlderiv=2.50,
> >      eminld=-4.0,
> >      emaxld=4.0,
> >      deld=0.02,
> >      nld=3,
> >      config='[Xe]4f5.00 6s2.0 5d0.0 6p0.00',
> >      iswitch=3,
> >      dft='LDA'
> >  /
> >  &inputp
> >    pseudotype=3,
> >    lloc=0,
> >    nlcc=.true.,
> >    rcore=1.5,
> >    rcloc=2.5,
> >    file_pseudopw='Pm.RRKJ3.UPF',
> >  /
> >  11
> > 4F  4  3  5.00  0.00  2.20  2.30   2.50
> > 4F  4  3  0.00 -0.20  2.20  2.30   2.50
> > 4F  4  3  0.00 -0.20  2.20  2.30   3.50
> > 4F  4  3  0.00 -0.20  2.20  2.30   3.50
> > 5D  3  2  0.00 -0.30  1.80  2.40   1.50
> > 5D  3  2  0.00 -0.30  1.80  2.40   1.50
> > 5D  3  2  0.00 -0.30  1.80  2.40   2.50
> > 5D  3  2  0.00 -0.30  1.80  2.40   2.50
> > 6P  2  1  0.00  0.00  2.30  2.30   0.50
> > 6P  2  1  0.00  0.00  2.30  2.30   1.50
> > 6S  1  0  2.00  0.00  2.40  2.40   0.50
> >
> > At the end ld1.x calculation we found the error--
> >
> >       Wfc   5D  rcut= 1.802  Estimated cut-off energy=       69.67 Ry
> >       This function has    0 nodes for 0 < r <    1.802
> >       Wfc-us  5D rcutus= 2.373  Estimated cut-off energy=    19.47 Ry
> >      Message from routine compute phi:
> >      negative determinant
> >
> >       ld=   3.166003 f2ae -0.121907 faenor  0.027736
> >            1        1260        1259   100.899617435058
> >
> >
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >      from compute_chi : error #         1
> >      n is too large
> >
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >
> >      stopping ...
> >
> >    could someone suggest me what should i do to generate pseudopotential
> > for Pm
> > compound and what i doing wrong here.
> > --
> > Premlata Pandit
> > Ph.d. student,
> > Barkatullah university,
> > Bhopal 462026,
> > MP, India
> >
> >
> > ------------------------------------------------------------------------
> >
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>
> --
>
>
> o ------------------------------------------------ o
> | Gabriele Sclauzero, PhD Student                  |
> | c/o:   SISSA & CNR-INFM Democritos,              |
> |        via Beirut 2-4, 34014 Trieste (Italy)     |
> | email: sclauzer at sissa.it                         |
> | phone: +39 040 3787 511                          |
> | skype: gurlonotturno                             |
> o ------------------------------------------------ o
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>



-- 
Premlata Pandit
Ph.d. student,
Barkatullah university,
Bhopal 462026,
MP, India
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