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How to relate the sequence for the orbital to atomic orbitals
Date: 2020/12/16 03:05
Name: Riemann Dearakhshan   <riemann.derakhshan@gmail.com>

Dear All,

Hope you are doing well.

I'm trying to identify the role of atomic orbitals and their contribution to the band structure around the Fermi energy of considered system which is composed of 8 Boron atoms. During the calculations I've used Pseudo atomic orbitals as " B B7.0-s3p3d2 B_PBE19". The sequence of the orbitals which are considered during the calculations is listed below. As can bee seen for each Boron atom three S orbitals, three P orbitals and two d orbitals are considered. My question is, how can relate these orbitals to the original S and P_{x/y/z} orbitals of Boron atom. I will highly appreciate it if you guide me on this issue.

Thank you in advance.

Regards,
Riemann


The sequence for the orbital weights in System.Name.unfold_orbup(dn) is given below.

1 1 B 0 s
2 1 s
3 2 s
4 0 px
5 0 py
6 0 pz
7 1 px
8 1 py
9 1 pz
10 2 px
11 2 py
12 2 pz
13 0 d3z^2-r^2
14 0 dx^2-y^2
15 0 dxy
16 0 dxz
17 0 dyz
18 1 d3z^2-r^2
19 1 dx^2-y^2
20 1 dxy
21 1 dxz
22 1 dyz
23 2 B 0 s
24 1 s
25 2 s
26 0 px
27 0 py
28 0 pz
29 1 px
30 1 py
31 1 pz
32 2 px
33 2 py
34 2 pz
35 0 d3z^2-r^2
36 0 dx^2-y^2
37 0 dxy
38 0 dxz
39 0 dyz
40 1 d3z^2-r^2
41 1 dx^2-y^2
42 1 dxy
43 1 dxz
44 1 dyz
45 3 B 0 s
46 1 s
47 2 s
48 0 px
49 0 py
50 0 pz
51 1 px
52 1 py
53 1 pz
54 2 px
55 2 py
56 2 pz
57 0 d3z^2-r^2
58 0 dx^2-y^2
59 0 dxy
60 0 dxz
61 0 dyz
62 1 d3z^2-r^2
63 1 dx^2-y^2
64 1 dxy
65 1 dxz
66 1 dyz
67 4 B 0 s
68 1 s
69 2 s
70 0 px
71 0 py
72 0 pz
73 1 px
74 1 py
75 1 pz
76 2 px
77 2 py
78 2 pz
79 0 d3z^2-r^2
80 0 dx^2-y^2
81 0 dxy
82 0 dxz
83 0 dyz
84 1 d3z^2-r^2
85 1 dx^2-y^2
86 1 dxy
87 1 dxz
88 1 dyz
89 5 B 0 s
90 1 s
91 2 s
92 0 px
93 0 py
94 0 pz
95 1 px
96 1 py
97 1 pz
98 2 px
99 2 py
100 2 pz
101 0 d3z^2-r^2
102 0 dx^2-y^2
103 0 dxy
104 0 dxz
105 0 dyz
106 1 d3z^2-r^2
107 1 dx^2-y^2
108 1 dxy
109 1 dxz
110 1 dyz
111 6 B 0 s
112 1 s
113 2 s
114 0 px
115 0 py
116 0 pz
117 1 px
118 1 py
119 1 pz
120 2 px
121 2 py
122 2 pz
123 0 d3z^2-r^2
124 0 dx^2-y^2
125 0 dxy
126 0 dxz
127 0 dyz
128 1 d3z^2-r^2
129 1 dx^2-y^2
130 1 dxy
131 1 dxz
132 1 dyz
133 7 B 0 s
134 1 s
135 2 s
136 0 px
137 0 py
138 0 pz
139 1 px
140 1 py
141 1 pz
142 2 px
143 2 py
144 2 pz
145 0 d3z^2-r^2
146 0 dx^2-y^2
147 0 dxy
148 0 dxz
149 0 dyz
150 1 d3z^2-r^2
151 1 dx^2-y^2
152 1 dxy
153 1 dxz
154 1 dyz
155 8 B 0 s
156 1 s
157 2 s
158 0 px
159 0 py
160 0 pz
161 1 px
162 1 py
163 1 pz
164 2 px
165 2 py
166 2 pz
167 0 d3z^2-r^2
168 0 dx^2-y^2
169 0 dxy
170 0 dxz
171 0 dyz
172 1 d3z^2-r^2
173 1 dx^2-y^2
174 1 dxy
175 1 dxz
176 1 dyz
e
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