[Pw_forum] Zn pseudopotential

[Malgorzata Wierzbowska]

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
>> 
>
>
>
>