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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

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