[Pw_forum] norm-conserving PAW PPs

[Lorenzo Paulatto]

On Saturday, 15 April 2017 14:42:07 CEST Ryky Nelson wrote:
> Dear Lorenzo,
> 
> thank you very much for the clarification, but is there such thing as
> norm-conserving PAW psuedopotentials? Or in other words is that possible to
> construct PAW PPs where the augmentation charge (Q) equals zero? Could you
> or anyone tell me any PP libraries that provide norm-conserving PAW PPs?

Dear Ryky,
it is possible to generate norm-conserving PAW, by setting the norm-conserving 
(or augmentation) radius equal to the pseudization radius in the input of 
ld1.x, however, there is a little bug (feature?) in ld1.x that prevents it 
from working.

So, first of all you have to change atomic/src/gener_pseudo.f90 at line
 252 you change
     IF ((which_augfun=='PSQ'.AND.ik(ns)/=ikus(ns)).OR.&
                             (lpaw.AND..NOT.lnc2paw)) THEN
to
     IF ((which_augfun=='PSQ'.AND.ik(ns)/=ikus(ns))) THEN

and recompile ld1.x

Here is an example starting from the input of this file <http://www.quantum-espresso.org/wp-content/uploads/upf_files/Si.pbe-n-kjpaw_psl.0.1.UPF>, it seems 
to work but I did not test it for real:

 &input
   title='Si',
   prefix="Si_ld1"
   zed=14.0,
   rel=1,
   config='[Ne] 3s2 3p2 3d-2.0 4f-2.0',
   iswitch=3,
   dft='PBE'
   nld = 4
   rlderiv=2.20,
   eminld=-5,
   emaxld=10,
   deld=0.01,
 /
 &inputp
   lpaw=.true.,
   pseudotype=3,
   file_pseudopw='Si.pbe-n-NCpaw.UPF',
   author='ADC',
   lloc=2,
   which_augfun='BESSEL',
!   rmatch_augfun=2.1, 
   nlcc=.true.,
   new_core_ps=.true.,
   rcore=1.3,
   tm=.true.
   file_wfcaegen='Si_ld1.aec'
! always plot the pseudo wfcs to check that they look ok
   file_wfcncgen='Si_ld1.ncc'
   file_core='Si/core'
 /
5
3S  1  0  2.00  0.00  2.10  2.10  0.0
3S  1  0  0.00  0.20  1.80  1.80  0.0
3P  2  1  2.00  0.00  2.00  2.00  0.0
3P  2  1  0.00  0.40  2.00  2.00  0.0
3D  3  2 -2.00  0.30  1.80  1.80  0.0








-- 
Dr. Lorenzo Paulatto 
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 442 79822 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05