I have been trying to convert some of the Dolg pseudo potentials into CASINO tabulated format. I found out that this topic has been discussed elsewhere in the forum ( http://www.vallico.net/casino-forum/vie ... p?f=4&t=33 )but I would like to add a few more things to it.
So this is the Dolg pseudo potential for Sulphur, taken from their online library:
Code: Select all
S 0
QMC 2 10
COMMENT LINE
3
1 2.42178462 6.00000000
3 6.74148698 14.53070769
2 3.06094751 -17.52965289
COMMENT LINE
1
2 2.94272173 25.99260928
COMMENT LINE
1
2 2.84566981 18.93356489
Code: Select all
S Dolg-pseudopotential ! Title
16.0 6.0 ! Atomic number, effective nuclear charge
3 ! # of components
1 1 3 ! # of gaussians
s-d ! label
25.99260928 2 2.94272173
p-d
18.93356489 2 2.84566981
d
6.00000000 1 2.42178462
14.53070769 3 6.74148698
-17.52965289 2 3.06094751
Therefore, I have two questions regarding two things I mentioned above:
1. Is there another ptm utility that I might have been missing which performs PP component summation and am I correct to perform simple array summation to get spd components separately?
2. Is there any difference between the expressions "r*s pseudopotential in Ry" and "r*potential (L=0) in Ry" that gives error in reading the input pp files, or is it just the convention?
I hope all this is clear enough, please let me know if there is anything that needs to be clarified, I would be happy to provide more information.
Thanks a lot,
Kayahan