[Pw_forum] problem in generation of PP with semicore states?

[sonu kumar]

Dear All QE users and developers,

I have problems with generation of PP for Cu(+0.5)  with TM
pseudization scheme , when i  include semicore states.

Without semicore state, i don't have any problem.

But when i include 3s and 3p states in valence,  error comes like-
negative rho, problem in  finding qi coeffs. Rho problem is solved
with PSQ aug functions,
but finding  of qi coeffs is still there.


Please see below  for input file----------------------------

 &input

    title='Cu'

    zed=29,

    eminld=-10.0,

    emaxld=3.0,

    rlderiv=2.5,

    nld=3,

    iswitch=3,

    config="[Ar] 3d9.0 4s1.3 4p0.2"

    dft='LDA'

    rel=1,

 /

 &inputp

   pseudotype=3,

   nlcc=.true.,

     new_core_ps = .true.

     rcore=0.6000

   lloc=-1,

     rcloc=2.0000,

   file_pseudopw='Cu_1.UPF'

   zval=19,



   lpaw=.false.

     lnc2paw=.false.

     which_augfun ='PSQ',

     rmatch_augfun= 2.0000,



   author='sk',

   tm =.true.

   !rho0=0.01,



!nX n l   occ   nrg   rmin   rcut

 /

8

3S  1 0  2.00    0.00    0.650    3.0000  1

3P  2 1  6.00    0.00    0.650    3.0000  1

3D  3 2  9.00    0.00    0.650    2.0000   1 !1.9000  1

3D  3 2  0.00    0.10    0.650    2.0000   1 !1.9000  1

4S  1 0  1.30    0.00    2.000    3.2000  1

4S  1 0  0.00    1.95    2.000    3.2000  1

4P  2 1  0.20    0.00    2.600    3.6000  1

4P  2 1  0.00    0.05    2.600    3.6000  1

! doubt:
!
!is it ok if I take one 3s and one 4s so that two proj/angular
!momentum. similarly for for 3p and 4p ?

-------------------------input file
end-------------------------------------------


i shall be very thankful to you for your help.



With Kind regards,
Sonu Kumar

Phd Student, Physics Department
Indian Institute of Technology
Delhi-110016, India
web:-http://www.iitd.ac.in/