[CP2K-user] [CP2K:21946] GAPW - only soft AO for one kind

[Arthur France-Lanord]

Hi all, 

I'm using GAPW with pseudos for a system with antimony as I need a high 
precision on the atomic forces - everything works as intended, but with the 
default parameters, Sb has no hard part: 

&KIND Sb
  BASIS_SET ORB TZVP-MOLOPT-PBE-GTH-q5
  POTENTIAL GTH-GGA-q5
&END KIND

>From the output: 

 QS| GAPW|      At least one kind is NOT PAW, i.e. it has only soft AO
 QS| GAPW|      The NOT PAW atoms are treated fully GPW

This might not be a problem (since I get fairly well-converged forces), but 
the quantities I usually check and which should converge to zero are very 
much non-zero here: 

  Total Rho_soft + Rho1_hard - Rho1_soft    -1440.0000494132
*  Total charge density (r-space):           -1290.0000494132*
  Total Rho_soft + Rho0_soft (g-space):        -0.0000531123

I know it's due to the hard/soft separation, since when I use a smaller 
pseudo for Sb (such as q23), there is a hard part, and these quantities 
converge to zero, but I wanted to ask you if this is intended or important. 

Otherwise, would it make sense to tune HARD_EXP_RADIUS in KIND? 

Also, is there a reason why there is a q15 pseudo available for Sb 
(in POTENTIAL_UZH), but no associated basis set? 

thanks, 
Arthur

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