Re: [SIESTA-L] generating psp of La

Hello Bing, This is the INP file I used to generate the pseudo for La with 5s & 5p electrons: pe -- file generated from La ps file tm2 La pb 0.000 0.000 0.000 0.000 0.000 0.000 94 50 2.000 0.000#5s 51

[SIESTA-L] generating psp of La

Dear siesta users, i'd like to generate psp of La with 5s & 5p electrons as valence for the purpose of a more accurate description of its electronic structure. That means that i have to specify at least 5 cutoff radius (i.e., 6s, 6p, 5s, 5p and 5d), however, i found it impossible to specify more