Dear all,
I tried to generate pseudopotential for Au according to one paper.
But the result seems not so good. There is message showing "
Core radius ( 2.40) outside wfn extremum ( 2.33)
rcond too small: 9.448227993155600E-008
rcond too small: 9.448227993155600E-008
rcond too small: 9.448227993155600E-008
rcond too small: 9.448227993155600E-008
rcond too small: 9.448227993155600E-008
rcond too small: 9.448227993155600E-008
rcond too small: 9.448227993155600E-008
rcond too small: 9.448227993155600E-008
rcond too small: 9.448227993155600E-008
rcond too small: 9.448227993155600E-008
rcond too small: 9.448227993155600E-008
rcond too small: 9.448227993155600E-008
1s 0.5 -0.421435 2.382235 0.365613 -2.317891
Core radius ( 1.90) outside wfn extremum ( 1.19)
3d -0.5 -0.577581 1.878616 0.739409 1.000151
Core radius ( 1.90) outside wfn extremum ( 1.23)
3d 0.5 -0.465801 1.878616 0.698244 0.888405
rcond too small: 5.724917970236816E-008
rcond too small: 5.724917970236816E-008
rcond too small: 5.724917970236816E-008
rcond too small: 5.724917970236816E-008
rcond too small: 5.724917970236816E-008
rcond too small: 5.724917970236816E-008
rcond too small: 5.724917970236816E-008
rcond too small: 5.724917970236816E-008
rcond too small: 5.724917970236816E-008
2p -0.5 -0.084390 2.699430 0.181350 -2.558945
rcond too small: 5.724917970236816E-008
rcond too small: 5.724917970236816E-008
rcond too small: 5.724917970236816E-008
rcond too small: 5.724917970236816E-008
rcond too small: 5.724917970236816E-008
rcond too small: 5.724917970236816E-008
rcond too small: 5.724917970236816E-008
rcond too small: 5.724917970236816E-008
rcond too small: 5.724917970236816E-008
rcond too small: 5.724917970236816E-008
2p 0.5 -0.048759 2.699430 0.099753 -2.865350
Note: GGA calculation ==> New CC scheme"
when I checked the wavefountion, the PP cannot repeat the AE result at
logder equalling to 0.
I tried to increase the rc of s p d orbital, the result still not changed.
Is there anybody know the reason?
