Hi, all
I want to generate a pseudopotential of ionic configuration of Calcium (Ca2+).
I have not done this before, and fail to test with Siesta. So any comment or
suggestion is appreciated. I attach the inp file for ATOM codes.
Regards
Fei Mao
Beijing Normal University, China
pe -- file generated from Ca ps file
tm2
Ca ca
0.000 0.000 0.000 0.000 0.000 0.000
4 4
4 0 0.000 0.000 #4s
3 1 6.000 0.000 #3p
3 2 0.000 0.000 #3d
4 3 0.000 0.000 #4f
3.38000 3.38000 2.66000 2.66000 0.00000 2.60000 Core corrs
#23456789012345678901234567890123456789012345678901234567890 Ruler
