[Pw_forum] Hello, everybody, questions about the calculation about the rare earth material Dy

[文沈]

Dear all,
I am currently doing the calculation about the rare earth material Dy, and
since I can't find the prevailing pseudopotential for Dy, I generate Dy
pseudopotential by myself,with a
ld1.x input file as follows
 &input
        title='Dy',
        zed=66.0,
        rel=2,
        iswitch=3,
        rlderiv=2.50,
        eminld=-5.0,
        emaxld=5.0,
        deld=0.02,
        nld=5,
     config='[Xe] 4F10 6S2 5D0 6P0 '
     iswitch=3,
     dft='LDA',
 /
 &inputp
   pseudotype=3,
   lloc=0,
   file_pseudopw='Dy.LDA.UPF',
        nlcc=.true.,
        rcore=3.91516,
        rcloc=5


 /
9
4F  4  3  6.00  0.00  2.10  2.40  2.50
4F  4  3  0.00 -0.20  2.10  2.40  2.50
4F  4  3  4.00  0.00  2.10  2.40  3.50
4F  4  3  0.00 -0.20  2.10  2.40  3.50
5D  3  2  0.00  0.00  1.90  2.30  2.50
5D  3  2  0.00 -0.20  1.90  2.30  2.50
5D  3  2  0.00  0.00  1.90  2.30  1.50
5D  3  2  0.00 -0.20  1.90  2.30  1.50
6S  1  0  2.00  0.00  2.60  2.60  0.50

With this input file. I can definitely get the pseudopotential but with some
warnings about
   Zero norm: self consistency problem; state:  2 (l=  3, j=3.5)
   Zero norm: self consistency problem; state:  1 (l=  3, j=2.5)

but when I tried to calculate the band structure for the hexagonal Dy
lattice,
I can't get the right band structure.
I searched on the pwscf website and I find it says, If X is one of the rare
earths: please consider first if DFT is suitable for your system!
SO can I ask what is the right system for the rare earth calculation?
and if somepeople have the experience about the rare earth pseudopotential
calculation, please give me some
advices about the pseudopotential generating!!

Thanks a lot


Wen Shen
Ph. D  candidate
Physics department
Georgetown University
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090526/e46a7c05/attachment.html>