[Q-e-developers] problem with tin pseudopotential

[Lorenzo Paulatto]

Dear all,
I'm working on a PAW pseudopotential for Tin, based on the one of plibrary, 
but trying to make it softer.

If you run the following code you will see that the Bessel function test for 
the d channel never converges, i.e. instead of going toward the eigenvalue 
(-2.4847Ry) it goes toward a somewhat higher value: -2.4741Ry. This value also 
seems to be strongly dependent on the size of the Bessel box, which alerts me 
to the possibility of a ghost state.

As this pseudo is quite similar to the one in the pslibrary, where this 
problem is actually even more evident. I would then ask you to have a look at 
the input, and tell me if you see any mistake. 

I've also attached a plot of the wavefunctions and of the logarithmic 
derivative (with the partial wave expansion multiplied by 1000)

 &input
   title='Sn',
    prefix="Sn_ld1"
   zed=50.,
   rel=1,
   config='[Kr] 4d10.0 5s2.0 5p1.0 5d-2 6s-2 6p-2',
   iswitch=3,
   dft='PBE'

   nld=4,
       eminld=-12,
       emaxld=6,
       deld=0.002d0,
       rlderiv=2.40,

 /
 &inputp
   lpaw=.true.,
   pseudotype=3,
   file_pseudopw='Sn.pbe-paw-4d.UPF',
   author='ADC',
   lloc=-2
     rcloc=2.3,
   which_augfun='BESSEL',
   rmatch_augfun=2.0,
   nlcc=.true.
     rcore=2.0,
     new_core_ps=.true.
   tm=.true.

   file_screen='Sn_ld1.scr'
   file_beta  ='Sn_ld1.beta'
   file_wfcusgen   ='Sn_ld1.usc'
   file_wfcaegen   ='Sn_ld1.aec'
   file_core = 'Sn_core'
   file_screen='Sn_screen'


 /
6
4D  3  2 10.00  0.00  1.00  2.30  0.0
4D  3  2  0.00 -0.30  1.00  2.30  0.0
5S  1  0  2.00  0.00  1.00  2.30  0.0
5S  1  0  0.00  2.10  1.00  2.30  0.0
5P  2  1  1.00  0.00  1.00  2.30  0.0
5P  2  1  0.00  2.30  1.00  2.30  0.0

&test
  ecutmin=10
  ecutmax=200
  decut=5
  rm=50
! configts(1)='[Kr] 4d10.0 5s2.0 5p2.0'
!4D  3  2  0.00  4.50  1.70  2.30  0.0
/
3
4D  3  2 10.00  0.00  2.00  2.30  0.0
5S  1  0  2.00  0.00  2.00  2.30  0.0
5P  2  1  1.00  0.00  2.00  2.30  0.0



-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
23-24/4é16 Boîte courrier 115, 
4 place Jussieu 75252 Paris Cédex 05
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