Dear Eduardo Thanks for your kindness. I am sorry I cannot write the PAO.basis correctly any more,though some tests are made,such as
(1)
%block PAO.basis
Ge 4 split 0.0
n=3 0 1
3.0
1 1
3.0
2 2 E 50 2.5
4.5 4.5
n=4 0 2 P 2
5.0 5.0
1 2 P 2
5.0 5.0
%endblock PAO.basis
(2)
%block PAO.basis
Ge 4 split 0.0
n=3 0 1
3.0
1 1
3.0
2 2 E 50 2.5
4.5 4.5
4 0 2 P 2
5.0 5.0
1 2 P 2
5.0 5.0
%endblock PAO.basis
(3)
%block PAO.basis
Ge 4 split 0.0
n=3 0 1
3.0
n=3 1 1
3.0
n=3 2 2 E 50 2.5
4.5 4.5
n=4 0 2 P 2
5.0 5.0
n=4 1 2 P 2
5.0 5.0
%endblock PAO.basis
(4)
(3)
%block PAO.basis
Ge 4 split 0.0
n=3 0 1
3.0
n=3 1 1
3.0
n=3 2 2 E 50 2.5
4.5 4.5
0 2 P 2
5.0 5.0
1 2 P 2
5.0 5.0
%endblock PAO.basis
I will appreciate very much if you can give me more detailed suggestions or
show me a contrete example.
Thank you.
======= 2004-09-13 18:32:57 ÄúÔÚÀ´ÐÅÖÐдµÀ£º=======
Binghai Yan wrote: Hi, You must specify the "n" for all the l-shells. EduardoDear All In my definition of the PAO.basis for Ge atoms, i didnot find how to specify the n when there are semicore states. it is discribed in my *fdf file: ----------------------------------- %block PAO.basis Ge 4 split 0.0 n=3 2 2 E 50 2.5 4.5 4.5 n=4 0 2 P 2 5.0 5.0 1 2 P 2 5.0 5.0 %endblock PAO.basis ----------------------------------- and the output file says: ---------------- Semicore shell(s) with 4 electrons included in the valence for Ge Please specify n if there are semicore states Stopping Program --------------- How to specify the n with semicore states here ?
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