[Pw_forum] Again: unable( impossible ) to generation PP with semicore states and NLCC ?

[Duy Le]

Why do you need a +0.5 pp? Can you make pp with semicore for regular Cu?
--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.

"Men don't need hand to do things"



On Sat, Oct 16, 2010 at 9:17 AM, sonu kumar <1009ukumar at gmail.com> wrote:
> Dear All QE users and developers,
>
> I am very sorry for this mail again.
> I am unable  generation of PP for Cu with TM (also with rrkj scheme)
> pseudization scheme , when i  include semicore states 3s and 3p and NLCC,
> after making
> many-many tries ( variations in  rc's, logder, V_loc, matching rad for aug
> func etc....)
> The most comman problem is "negative rho " problem.
> I also want to use PAW , but unfortunately even unable to generate USPP.
> This is leading  me to think (not 100% sure through  very limited
> experience) that atomic code is unable to generate pp with both NLCC
> and semicore states and also loosing  my faith in atomic code. So i need
> help from PP expert or any one willing to help.
>
> 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="[Ne] 3s2 3p6 3d10.0 4s0.3 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  10.0    0.00    0.650    2.0000   1
>  3D  3 2  0.00    0.10    0.650    2.0000   1
>  4S  1 0  0.30    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
>
>  -------------------input
> file end-------------------------------------------
>
>
>
> With Kind Regards,
> Sonu
>
> IITD
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