Re: [SIESTA-L] error when generate pseudopotential. rcond too small.

Mon, 19 Apr 2010 11:47:23 -0700 

Here is a LDA pseudo and basis from the work of Junquera

   pg      Gold with 5d in the valence.
        tm2     2.60
 n=Au c=car
       0.0       0.0       0.0       0.0       0.0       0.0
   12    4
    6    0      1.00      0.00
    6    1      0.00      0.00
    5    2     10.00      0.00
    5    3      0.00      0.00
      2.32      2.32      2.32      2.32

#23456789012345678901234567890123456789012345678901234567890




PAO.BasisType    split
%block PAO.Basis
Au    3      0.02
 n=6    0    2   E     10.00      6.00
   6.500   5.500
   1.000   1.000
 n=6    1    1   E     10.42      3.69
   5.850
   1.000
 n=5    2    2   E    102.50      5.62
   7.200   5.570
   1.000   1.000
%endblock PAO.Basis




 Core radius ( 2.40) outside wfn extremum ( 2.33)
  rcond too small:  9.448227993155600E-008

This is normal.



 1s   0.5   -0.421435    2.382235    0.365613   -2.317891
 Core radius ( 1.90) outside wfn extremum ( 1.19)

This seems to bee too small.
What is your valence configuration? You have to include 5d states into valence. 




 Core radius ( 1.90) outside wfn extremum ( 1.23)

Same here. The value 1.23 is too small.



when I checked the wavefountion, the PP cannot repeat the AE result at
logder equalling to 0.
They don't have to be equal at 0. You should check at ~2.5 (typically, a value that is bigger than any of the rc)

Responder a