[Pw_forum] Zn pseudopotential

[Amin Babazadeh]

Dear Dr.Malgorzata
Thanks a lot for your help.i put what you write me in a file and i run
espresso-2.1.3/atomic/ld1.x
but this error happened.

from ld1_readin : error #        17
     reading input namelist
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...
I know that my question is simple but i hadn't made pseudopotential until i
saw your mail.for solving problem i looked at the ld1_readin.f90 but there
are many parameters in it that i don't know which one is necessary to write
in the input file.
would you please help me and tell me what i should add your written file?i
wrote exactly
&input
      atom='Zn',
      config='[Ar] 3d10.0 4s2.0 4p0.0 ',
      dft='pz'
      rlderiv=3.0,
      eminld=-3.0,
      emaxld= 1.0
      nld=3
      iswitch=3
  /
 &inputp
   pseudotype=1,
   lloc=0,
   file_pseudopw='Zn.mt'
   rho0=0.01
 /
3
4P  2  1  0.00  0.00  2.50  2.50
3D  3  2 10.00  0.00  1.20  1.20
4S  1  0  2.00  0.00  2.20  2.20
 &test
 ecutmin=100.0, ecutmax=200.0, decut=20.0
 /
3
4P  2  1  0.00  0.00  2.50  2.50
3D  3  2 10.00  0.00  1.20  1.20
4S  1  0  2.00  0.00  2.20  2.20

thanks a lot for your help
sincerely yours
amin


On 12/19/06, Malgorzata Wierzbowska <wierzbom at ts.infn.it> wrote:
>
> On Tue, 19 Dec 2006, Amin Babazadeh wrote:
>
>
>   For the generation of Zn PP you can use espresso/atomic/ld1.x.
>   There is an example of the input below.
>   Be ware: necessary energy cutoff will be high if you include d-shell.
>
> ===============================================
> &input
>       atom='Zn',
>       config='[Ar] 3d10.0 4s2.0 4p0.0 ',
>       dft='pz'
>       rlderiv=3.0,
>       eminld=-3.0,
>       emaxld= 1.0
>       nld=3
>       iswitch=3
>   /
> &inputp
>    pseudotype=1,
>    lloc=0,
>    file_pseudopw='Zn.mt'
>    rho0=0.01
> /
> 3
> 4P  2  1  0.00  0.00  2.50  2.50
> 3D  3  2 10.00  0.00  1.20  1.20
> 4S  1  0  2.00  0.00  2.20  2.20
> &test
> ecutmin=100.0, ecutmax=200.0, decut=20.0
> /
> 3
> 4P  2  1  0.00  0.00  2.50  2.50
> 3D  3  2 10.00  0.00  1.20  1.20
> 4S  1  0  2.00  0.00  2.20  2.20
> ==================================================
>
> Gosia
>
>
>
> > dear Xunlei
> > i know there are some pseudopotential in Pwscf web site but for Zn all
> of
> > them have been made by USPP i need some other pseudopotential that has
> been
> > made for example by NCPP.
> > Sincerely yours
> > amin
> >
> > On 12/19/06, Xunlei Ding <ding at sissa.it> wrote:
> >>
> >> Dear Amin,
> >> Here you can find some:
> >> http://www.pwscf.org/pseudo/1.3/html/Zn.html
> >>
> >> Yours sincerely,
> >> Ding
> >>
> >> Amin Babazadeh wrote:
> >>
> >> > Dear users
> >> > I am looking for Zn pseudopotential which hasn't been made by
> >> > USPP.would you please tell me where can i find it.
> >> > I will appreciate if anybody give it to me.
> >> > Sincerely yours
> >> >
> >> > --
> >> > AMIN
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://www.democritos.it/mailman/listinfo/pw_forum
> >>
> >
> >
> >
> >
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-- 
AMIN
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