RE: [SIESTA-L] Help with Bismuth pseudo potential

[R.C.Pasianot]

 Hi,

 Correct the line of the f orbitals: You have to use 5f not 6f.
 Besides, have look at atom_table.txt within the Contrib
 folder of the atom utility.

 Regards,

 Roberto

pg       Bismuth
       tm2     2.50
n=Bi c=rvr
      0.0       0.0       0.0       0.0       0.0       0.0
  13    4
   6    0      2.00      0.00
   6    1      3.00      0.00
   6    2      0.00      0.00
   6    3      0.00      0.00     <--- this line is wrong
     1.92      1.31      1.92      1.42