mirror of
https://github.com/triqs/dft_tools
synced 2024-12-23 04:43:42 +01:00
581 lines
83 KiB
Plaintext
581 lines
83 KiB
Plaintext
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ISITE: 1 R= ( 0.0000000 0.0000000 0.0000000 ) Hydrogen-like : n= 1 za= 1.0000
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k-point: 1 spin: 1
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band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
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1 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
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2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
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3 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
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4 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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5 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
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6 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
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7 -0.0000002 -0.0000003 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000003 -0.0000004 0.0000000 0.0000000
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8 0.4993653 0.6215136 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0060000 -0.0074676 0.0000000 0.0000000
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9 0.0060597 0.0074187 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.5043574 0.6174689 0.0000000 0.0000000
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10 0.0000000 0.0000000 0.0751752 0.0933225 -0.0070280 -0.0087245 -0.0000000 -0.0000000 0.4443173 0.5515718
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11 -0.0000000 -0.0000000 0.4636310 0.5328836 0.0368210 0.0423199 -0.0000000 -0.0000000 -0.0778609 -0.0894905
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12 -0.0000000 -0.0000000 0.0338995 0.0413292 -0.4541758 -0.5537033 0.0000000 0.0000000 -0.0129195 -0.0157508
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13 -0.3814060 -0.4172977 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0031246 0.0034187 0.0000000 0.0000000
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14 -0.0029503 -0.0035710 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.3600764 -0.4358365 0.0000000 0.0000000
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15 0.0000000 0.0000000 -0.2971392 -0.3675829 0.0848921 0.1050182 -0.0000000 -0.0000000 -0.2672526 -0.3306108
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16 -0.0000000 -0.0000000 -0.2752456 -0.3425825 -0.1547614 -0.1926253 -0.0000000 -0.0000000 0.2568672 0.3197071
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17 0.0000000 0.0000000 0.0482436 0.0592628 -0.3697790 -0.4542519 -0.0000000 -0.0000000 -0.1710989 -0.2101824
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18 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
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19 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
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20 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
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21 0.0619751 0.0718842 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0007816 -0.0009066 0.0000000 -0.0000000
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22 -0.0007607 -0.0009243 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0603132 -0.0732844 -0.0000000 0.0000000
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23 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
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24 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
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25 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
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26 -0.0000000 -0.0000001 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000001 -0.0000001 -0.0000000 0.0000000
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27 0.0537961 0.0666049 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0021626 -0.0026775 -0.0000000 -0.0000000
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28 -0.0022721 -0.0025852 0.0000000 0.0000000 0.0000000 0.0000000 -0.0565204 -0.0643092 -0.0000000 0.0000000
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29 -0.0000001 -0.0000001 -0.0000006 -0.0000016 -0.0000007 -0.0000019 -0.0000000 -0.0000000 0.0000006 0.0000016
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30 -0.0000000 -0.0000001 0.0000010 -0.0000010 0.0000012 -0.0000012 -0.0000000 -0.0000000 -0.0000010 0.0000009
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31 -0.0000000 -0.0000000 -0.0788072 -0.0802025 0.0674365 0.0706429 0.0000000 0.0000000 0.0029621 0.0031525
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32 -0.0000000 -0.0000000 0.0353893 0.0417807 0.0365145 0.0443586 0.0000000 0.0000000 0.0789376 0.0983344
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k-point: 2 spin: 1
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band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
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1 0.0000001 -0.0000016 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000002 0.0000024 0.0000000 -0.0000000
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2 0.0113784 -0.1105110 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0171756 0.1668154 -0.0000000 0.0000000
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3 0.0000000 0.0000000 0.0000000 -0.0000014 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000
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4 -0.0000000 0.0000000 -0.0000000 0.0000002 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000002 -0.0000020
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5 0.0000000 0.0000001 0.0176410 0.0920772 -0.0000000 0.0000000 -0.0000000 -0.0000001 0.0050893 0.0265693
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6 -0.0000000 0.0000000 0.0034804 -0.0268275 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0120653 0.0929723
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7 0.0000484 -0.0005501 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000730 0.0008304 -0.0000000 -0.0000000
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8 -0.0083342 -0.5467386 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0125804 0.8252948 -0.0000000 0.0000000
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9 -0.0000338 0.0003850 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000170 0.0001937 -0.0000000 0.0000000
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10 -0.0662621 0.7669220 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0333408 0.3858890 -0.0000000 0.0000000
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11 -0.0000000 0.0000000 -0.2950379 0.9148148 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000651 -0.0002018
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12 0.0000000 -0.0000000 -0.0000261 0.0002104 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.1182438 0.9539140
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13 -0.0000000 0.0000000 0.0000020 -0.0000211 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000070 0.0000754
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14 -0.0000000 -0.0000000 0.0000068 -0.0000604 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000008 0.0000070
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15 0.0000000 0.0000001 0.0000000 0.0000000 0.2383886 0.9365695 -0.0000000 -0.0000001 0.0000000 0.0000000
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16 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000170 0.0000811 0.0000000 -0.0000000 0.0000000 -0.0000000
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17 -0.0194313 0.2049859 0.0000000 0.0000000 0.0000000 -0.0000002 0.0293315 -0.3094260 0.0000000 -0.0000000
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18 0.0000015 -0.0000156 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000022 0.0000235 -0.0000000 -0.0000000
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19 0.0099711 -0.1364541 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0050171 -0.0686588 -0.0000000 0.0000000
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20 0.0000006 -0.0000087 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000003 -0.0000044 -0.0000000 0.0000000
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21 0.0000000 -0.0000000 0.0636995 -0.1360804 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0071568 0.0152890
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22 -0.0000000 0.0000000 -0.0019125 0.0167724 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0170223 0.1492841
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23 0.0000000 -0.0000000 -0.0000017 0.0000179 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000025 -0.0000265
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24 -0.0000000 -0.0000000 0.0000026 -0.0000281 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000024 -0.0000261
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25 -0.0000005 0.0000056 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000008 -0.0000084 0.0000000 -0.0000000
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26 0.0030917 -0.0428963 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0046669 0.0647514 0.0000000 -0.0000000
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27 -0.0034702 0.0464363 0.0000000 0.0000000 0.0000024 0.0000000 0.0052382 -0.0700954 0.0000000 0.0000000
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28 0.0000001 -0.0000001 0.0000000 0.0000000 -0.0000008 -0.0000025 -0.0000002 0.0000001 -0.0000000 -0.0000000
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29 -0.0000000 0.0000002 0.0000466 -0.0011300 0.0000029 0.0000093 0.0000000 -0.0000003 0.0026332 -0.0446613
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30 0.0000001 0.0000001 0.0236910 -0.0379513 0.0000055 0.0000052 -0.0000001 -0.0000002 -0.0006158 0.0009487
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31 0.0000002 0.0000000 -0.0000000 -0.0000048 0.0000103 -0.0000035 -0.0000003 -0.0000001 -0.0000012 0.0000005
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32 0.0000000 0.0000001 0.0000004 -0.0000004 0.0000040 0.0000055 -0.0000000 -0.0000002 -0.0000006 0.0000040
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k-point: 3 spin: 1
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band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
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1 -0.0000008 0.0000014 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000012 0.0000022 -0.0000000 0.0000000
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2 0.0536125 -0.0973028 0.0000000 -0.0000000 0.0000001 -0.0000001 0.0809277 -0.1468778 -0.0000000 0.0000000
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3 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000006 0.0000015 0.0000000 -0.0000000 -0.0000000 0.0000001
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4 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000001 -0.0000001 0.0000000 0.0000000 0.0000006 -0.0000012
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5 0.0000000 -0.0000001 -0.0000000 0.0000000 -0.0307984 0.0925793 0.0000001 -0.0000002 0.0004215 -0.0012671
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6 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0006304 0.0011772 -0.0000000 0.0000000 -0.0460574 0.0860127
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7 -0.0004505 0.0008529 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0006800 0.0012874 0.0000000 -0.0000000
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8 0.2737715 -0.4733288 0.0000000 -0.0000000 -0.0000000 0.0000000 0.4132553 -0.7144850 0.0000000 -0.0000000
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9 0.0004889 -0.0009702 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0002460 0.0004882 0.0000000 -0.0000000
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10 0.3702846 -0.6748697 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.1863141 0.3395704 0.0000000 -0.0000000
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11 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.3962403 0.8757436 -0.0000000 0.0000001 0.0002071 -0.0004577
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12 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0002382 0.0004423 -0.0000000 0.0000000 -0.4558792 0.8462313
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13 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000094 -0.0000173 -0.0000000 0.0000000 0.0000288 -0.0000529
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14 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000300 -0.0000567 -0.0000000 0.0000000 0.0000060 -0.0000113
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15 -0.0000000 0.0000000 0.1988300 -0.9457581 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
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16 -0.0000000 0.0000000 0.0000252 -0.0000539 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
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17 0.1042051 -0.1775901 0.0000000 -0.0000000 -0.0000000 0.0000000 0.1572973 -0.2680717 -0.0000000 0.0000000
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18 0.0000035 -0.0000066 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000053 -0.0000099 0.0000000 -0.0000000
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19 -0.0656644 0.1200305 0.0000000 0.0000000 -0.0000000 0.0000001 0.0330400 -0.0603951 0.0000000 -0.0000000
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20 0.0000038 -0.0000100 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000019 0.0000050 0.0000000 -0.0000000
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21 0.0000000 -0.0000001 -0.0000000 0.0000000 -0.0582703 0.1392301 -0.0000000 0.0000000 -0.0034534 0.0082515
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22 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0042604 -0.0078652 0.0000000 -0.0000000 -0.0718870 0.1327128
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23 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000213 -0.0000392 0.0000000 0.0000000 -0.0000007 0.0000013
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24 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000036 0.0000067 -0.0000000 0.0000000 0.0000197 -0.0000363
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25 0.0000080 -0.0000147 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000121 -0.0000221 0.0000000 0.0000000
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26 0.0205320 -0.0377900 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0309929 -0.0570437 0.0000000 -0.0000000
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27 -0.0237111 0.0400768 0.0000027 -0.0000011 0.0000000 -0.0000000 -0.0357918 0.0604958 0.0000000 0.0000000
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28 -0.0000001 0.0000001 0.0000024 -0.0000007 0.0000000 -0.0000000 -0.0000002 0.0000002 0.0000000 -0.0000000
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29 0.0000000 0.0000000 -0.0000009 0.0000025 0.0233009 -0.0381762 0.0000001 0.0000001 -0.0008169 0.0013496
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30 -0.0000000 0.0000000 -0.0000014 0.0000011 0.0007556 -0.0013849 -0.0000000 0.0000000 0.0212748 -0.0393413
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31 -0.0000000 0.0000001 -0.0000036 0.0000011 0.0000035 -0.0000062 -0.0000000 0.0000001 0.0000002 -0.0000003
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32 0.0000000 -0.0000000 0.0000015 0.0000010 -0.0000001 -0.0000001 0.0000000 -0.0000000 0.0000029 -0.0000054
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k-point: 4 spin: 1
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band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
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1 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000
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2 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000
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3 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000
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4 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
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5 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
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6 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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7 -0.0001682 -0.0006832 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.2123321 -0.8624026
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8 0.1779057 0.7264932 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000001 -0.0001987 -0.0008115
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9 -0.0000000 -0.0000000 0.1797370 0.7298530 0.0003220 0.0013075 -0.0000000 -0.0000000 0.0000000 0.0000000
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10 -0.0000000 -0.0000000 0.0003220 0.0013075 -0.1797645 -0.7298462 0.0000000 0.0000000 0.0000000 0.0000000
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11 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
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12 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
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13 0.1489644 0.6047992 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000012 -0.0000050 0.0016630 0.0067520
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14 -0.0025660 -0.0104219 0.0000000 0.0000001 -0.0000000 -0.0000000 0.0000000 0.0000001 0.0964760 0.3918438
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15 0.0000030 0.0000016 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.8556989 0.4550696 -0.0000000 -0.0000000
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16 -0.0000000 -0.0000000 -0.0000000 -0.0000001 -0.0000000 -0.0000000 -0.0000237 -0.0000961 -0.0000005 -0.0000019
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17 0.0000000 0.0000000 0.1470322 0.5973601 -0.0012070 -0.0049039 0.0000000 0.0000000 -0.0000000 -0.0000000
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18 -0.0000000 -0.0000000 0.0012072 0.0049038 0.1470607 0.5973531 0.0000000 0.0000001 0.0000000 0.0000000
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19 0.0000108 0.0000437 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0008925 -0.0036249
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20 0.0054791 0.0225087 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000002 0.0000017 0.0000071
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21 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
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22 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
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23 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
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24 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
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25 0.0000000 0.0000000 0.0305563 0.1241051 0.0000729 0.0002961 0.0000000 0.0000000 -0.0000000 -0.0000000
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26 0.0000000 0.0000000 0.0000729 0.0002961 -0.0305706 -0.1241016 -0.0000000 -0.0000000 -0.0000000 -0.0000000
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27 0.0362864 0.1475730 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000001 -0.0000001 0.0000263 0.0001067
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28 -0.0000667 -0.0002711 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000002 0.0143051 0.0581011
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29 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
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30 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
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31 -0.0526661 -0.0164144 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000001 0.0000005 -0.0000003 0.0000000
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32 -0.0000000 0.0000002 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000002 -0.0000006 -0.0239676 -0.0973457
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k-point: 5 spin: 1
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band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
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1 0.0000003 -0.0000015 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
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2 0.0362007 -0.1793360 0.0000000 -0.0000000 -0.0000000 0.0000001 -0.0000000 0.0000000 -0.0000000 0.0000000
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3 0.0000000 -0.0000000 -0.0000003 0.0000013 -0.0000001 0.0000001 0.0000000 -0.0000000 -0.0000000 0.0000000
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4 -0.0000000 0.0000000 -0.0000000 0.0000001 -0.0000003 0.0000014 0.0000000 -0.0000000 0.0000000 -0.0000000
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5 0.0000000 -0.0000003 -0.0000343 0.0001693 0.0195017 -0.0956081 -0.0000000 0.0000000 0.0000000 0.0000000
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6 -0.0000000 0.0000000 0.0430215 -0.0875806 0.0000764 -0.0001549 -0.0000000 0.0000000 -0.0000000 0.0000000
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7 0.0001648 -0.0007928 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
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8 0.4924141 -0.7539181 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000006 0.0000009 0.0000000 -0.0000000
|
||
|
|
9 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0001089 -0.0005293 -0.0000000 0.0000000
|
||
|
|
10 0.0000002 -0.0000009 -0.0000000 0.0000000 -0.0000000 0.0000000 0.1976405 -0.9484838 0.0000000 -0.0000000
|
||
|
|
11 -0.0000000 0.0000000 -0.1420484 0.9506605 -0.0000867 0.0005801 -0.0000000 0.0000000 -0.0000000 0.0000000
|
||
|
|
12 0.0000000 -0.0000001 0.0001197 -0.0005742 -0.1960518 0.9410084 -0.0000000 0.0000000 0.0000000 -0.0000000
|
||
|
|
13 -0.0000000 0.0000000 0.0000036 -0.0000173 0.0000040 -0.0000194 -0.0000000 0.0000000 -0.0000000 0.0000000
|
||
|
|
14 -0.0000000 0.0000000 0.0000007 -0.0000034 -0.0000019 0.0000090 0.0000000 -0.0000000 0.0000000 -0.0000000
|
||
|
|
15 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.1892962 0.9477123
|
||
|
|
16 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000013 -0.0000740
|
||
|
|
17 -0.0675042 0.3323008 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000002 0.0000000 -0.0000000
|
||
|
|
18 -0.0000019 0.0000092 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
|
||
|
|
19 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000001 -0.0361309 0.1683682 0.0000000 0.0000000
|
||
|
|
20 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000033 -0.0000159 -0.0000000 0.0000000
|
||
|
|
21 -0.0000000 0.0000000 -0.0342185 0.1472727 -0.0001272 0.0005475 -0.0000000 0.0000000 0.0000000 -0.0000000
|
||
|
|
22 -0.0000000 0.0000000 -0.0001141 0.0005503 0.0306942 -0.1480474 0.0000000 -0.0000001 0.0000000 -0.0000000
|
||
|
|
23 -0.0000000 -0.0000000 -0.0000006 0.0000030 0.0000057 -0.0000277 -0.0000000 0.0000000 0.0000000 -0.0000000
|
||
|
|
24 -0.0000000 0.0000000 0.0000055 -0.0000268 -0.0000009 0.0000041 -0.0000000 0.0000000 -0.0000000 -0.0000000
|
||
|
|
25 -0.0000026 0.0000130 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
|
||
|
|
26 0.0182231 -0.0684408 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000001 0.0000000 0.0000000
|
||
|
|
27 -0.0180767 0.0745244 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000001 -0.0000009
|
||
|
|
28 0.0000003 -0.0000001 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000009 0.0000006
|
||
|
|
29 -0.0000001 -0.0000000 -0.0000140 0.0000615 0.0092065 -0.0437959 0.0000000 -0.0000000 -0.0000001 0.0000005
|
||
|
|
30 0.0000001 -0.0000000 -0.0103284 0.0435450 -0.0000136 0.0000616 -0.0000000 0.0000000 -0.0000003 -0.0000005
|
||
|
|
31 -0.0000001 -0.0000001 -0.0000012 0.0000060 -0.0000000 0.0000003 -0.0000000 0.0000000 -0.0000006 0.0000003
|
||
|
|
32 0.0000001 -0.0000000 -0.0000001 0.0000001 0.0000010 -0.0000049 -0.0000000 -0.0000000 0.0000001 -0.0000007
|
||
|
|
|
||
|
|
k-point: 6 spin: 1
|
||
|
|
|
||
|
|
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||
|
|
1 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
|
||
|
|
2 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
|
||
|
|
3 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
||
|
|
4 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000
|
||
|
|
5 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
|
||
|
|
6 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
|
||
|
|
7 0.0001332 0.0006846 -0.1695989 -0.8718131 0.0000000 0.0000000 0.0002068 0.0010628 0.0000000 0.0000000
|
||
|
|
8 -0.0834888 -0.4292107 -0.0002705 -0.0013905 -0.0000000 -0.0000000 -0.1296162 -0.6663492 -0.0000000 -0.0000000
|
||
|
|
9 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.1435450 -0.7378239 0.0000000 0.0000001 -0.0003251 -0.0016710
|
||
|
|
10 0.0000000 0.0000000 0.0000000 0.0000000 -0.0003251 -0.0016710 -0.0000000 -0.0000000 0.1435653 0.7378200
|
||
|
|
11 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
|
||
|
|
12 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
|
||
|
|
13 -0.0005718 -0.0029395 0.0770677 0.3961653 -0.0000000 -0.0000000 -0.0008877 -0.0045634 0.0000000 0.0000001
|
||
|
|
14 0.0695321 0.3574810 0.0006336 0.0032576 -0.0000000 -0.0000000 0.1079457 0.5549748 0.0000000 0.0000000
|
||
|
|
15 -0.4137221 0.6686732 -0.0000000 0.0000000 -0.0000000 0.0000000 0.2141049 -0.3460445 -0.0000000 0.0000000
|
||
|
|
16 -0.0000241 -0.0001235 0.0000005 0.0000027 0.0000000 0.0000000 0.0000124 0.0000639 0.0000000 0.0000001
|
||
|
|
17 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.1172665 -0.6023316 -0.0000000 -0.0000001 0.0083929 0.0431071
|
||
|
|
18 0.0000000 0.0000000 0.0000000 0.0000000 -0.0083883 -0.0431079 -0.0000000 -0.0000000 -0.1172151 -0.6023416
|
||
|
|
19 -0.0000029 -0.0000148 -0.0007128 -0.0036644 -0.0000000 -0.0000000 -0.0000045 -0.0000230 0.0000000 0.0000000
|
||
|
|
20 -0.0025550 -0.0132998 0.0000008 0.0000041 0.0000000 0.0000000 -0.0039665 -0.0206476 0.0000000 0.0000000
|
||
|
|
21 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
|
||
|
|
22 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
|
||
|
|
23 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
|
||
|
|
24 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
|
||
|
|
25 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0244282 0.1254548 0.0000000 0.0000000 -0.0000902 -0.0004626
|
||
|
|
26 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000899 -0.0004627 -0.0000000 -0.0000000 -0.0244019 -0.1254599
|
||
|
|
27 -0.0169623 -0.0872062 -0.0000215 -0.0001104 -0.0000000 0.0000000 -0.0263341 -0.1353878 -0.0000000 -0.0000000
|
||
|
|
28 -0.0000318 -0.0001640 0.0114254 0.0587354 -0.0000000 -0.0000000 -0.0000495 -0.0002544 -0.0000000 -0.0000000
|
||
|
|
29 -0.0000001 -0.0000001 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
||
|
|
30 0.0000001 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
|
||
|
|
31 0.0058747 0.0317097 0.0000000 0.0000000 0.0000000 -0.0000000 0.0091207 0.0492294 0.0000000 0.0000000
|
||
|
|
32 -0.0000003 0.0000003 -0.0191439 -0.0984080 0.0000000 0.0000000 0.0000001 -0.0000001 0.0000000 0.0000000
|
||
|
|
|
||
|
|
k-point: 7 spin: 1
|
||
|
|
|
||
|
|
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||
|
|
1 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
|
||
|
|
2 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000
|
||
|
|
3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
|
||
|
|
4 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
|
||
|
|
5 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000
|
||
|
|
6 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
|
||
|
|
7 -0.0004623 0.0045977 0.0000000 -0.0000000 -0.0888446 0.8836530 0.0007177 -0.0071379 -0.0000000 0.0000000
|
||
|
|
8 0.0436856 -0.4350437 -0.0000000 0.0000000 -0.0009378 0.0093389 -0.0678218 0.6754048 0.0000000 -0.0000000
|
||
|
|
9 0.0000000 -0.0000000 0.0751174 -0.7478948 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0001791 -0.0017832
|
||
|
|
10 -0.0000000 0.0000000 0.0001794 -0.0017832 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0752255 0.7478840
|
||
|
|
11 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
|
||
|
|
12 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
|
||
|
|
13 -0.0363180 0.3612223 -0.0000000 0.0000000 -0.0032107 0.0319341 0.0563814 -0.5607745 -0.0000000 0.0000000
|
||
|
|
14 -0.0028972 0.0288160 -0.0000000 0.0000000 0.0402480 -0.4003090 0.0044978 -0.0447350 -0.0000000 0.0000000
|
||
|
|
15 0.1062757 -0.7790969 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0549992 -0.4031938 0.0000000 -0.0000000
|
||
|
|
16 0.0000555 -0.0005523 0.0000000 -0.0000000 0.0000001 -0.0000008 0.0000287 -0.0002858 -0.0000000 0.0000000
|
||
|
|
17 -0.0000000 -0.0000000 0.0618421 -0.6118933 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0015749 -0.0155825
|
||
|
|
18 -0.0000000 0.0000000 -0.0015649 0.0155835 0.0000000 -0.0000000 0.0000000 0.0000000 0.0614491 -0.6119329
|
||
|
|
19 0.0000022 -0.0000213 -0.0000000 0.0000000 -0.0003734 0.0037143 -0.0000033 0.0000331 -0.0000000 0.0000000
|
||
|
|
20 -0.0013254 0.0134780 -0.0000000 0.0000000 -0.0000006 0.0000059 0.0020577 -0.0209240 0.0000000 -0.0000000
|
||
|
|
21 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000
|
||
|
|
22 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
|
||
|
|
23 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000
|
||
|
|
24 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
|
||
|
|
25 -0.0000000 0.0000000 -0.0127765 0.1271674 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0001044 0.0010391
|
||
|
|
26 0.0000000 0.0000000 0.0001046 -0.0010391 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0127973 0.1271652
|
||
|
|
27 0.0088921 -0.0883850 0.0000000 0.0000000 -0.0000886 0.0008806 -0.0138050 0.1372176 -0.0000000 0.0000000
|
||
|
|
28 0.0001316 -0.0013074 -0.0000000 0.0000000 0.0059852 -0.0595296 -0.0002041 0.0020298 0.0000000 0.0000000
|
||
|
|
29 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
||
|
|
30 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
|
||
|
|
31 0.0028346 0.0321246 -0.0000000 -0.0000000 -0.0000000 -0.0000002 -0.0044005 -0.0498732 0.0000000 0.0000000
|
||
|
|
32 -0.0000001 0.0000002 0.0000000 -0.0000000 -0.0100290 0.0997499 -0.0000000 -0.0000001 -0.0000000 -0.0000000
|
||
|
|
|
||
|
|
k-point: 8 spin: 1
|
||
|
|
|
||
|
|
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||
|
|
1 0.0000000 0.0000000 -0.0000045 -0.0000007 0.0000042 0.0000006 -0.0000000 -0.0000000 0.0000002 0.0000000
|
||
|
|
2 -0.0000000 -0.0000000 -0.0000036 -0.0000005 -0.0000003 -0.0000000 0.0000000 0.0000000 -0.0000045 -0.0000007
|
||
|
|
3 0.0000000 0.0000000 -0.0000005 -0.0000001 -0.0000043 -0.0000007 0.0000000 0.0000000 0.0000050 0.0000008
|
||
|
|
4 0.0000000 -0.0000000 0.0484008 -0.0309697 -0.0021142 0.0013528 0.0000000 -0.0000000 0.1523561 -0.0974865
|
||
|
|
5 -0.0000000 -0.0000000 0.1685568 0.0656571 0.0005514 0.0002148 0.0000000 0.0000000 -0.0535398 -0.0208551
|
||
|
|
6 -0.0000000 -0.0000000 0.0001172 0.0001569 0.1135609 0.1520570 0.0000000 0.0000000 0.0015386 0.0020602
|
||
|
|
7 -0.0000000 0.0000000 0.7176801 -0.6262051 0.0023434 -0.0020447 -0.0000000 0.0000000 -0.0044428 0.0038766
|
||
|
|
8 0.0000000 0.0000000 -0.0027181 -0.0004600 0.9374980 0.1586603 -0.0000000 -0.0000000 0.0554146 0.0093782
|
||
|
|
9 0.0000000 -0.0000000 0.0010044 -0.0059858 -0.0092980 0.0554094 0.0000000 -0.0000000 0.1573508 -0.9377042
|
||
|
|
10 -0.0000000 -0.0000000 -0.0000240 -0.0000036 0.0000154 0.0000023 0.0000000 0.0000000 0.0000688 0.0000104
|
||
|
|
11 -0.0000000 -0.0000000 -0.0001771 -0.0000267 0.0000616 0.0000093 0.0000000 0.0000000 -0.0001300 -0.0000196
|
||
|
|
12 -0.0000000 -0.0000000 -0.0000353 -0.0000054 0.0002252 0.0000342 -0.0000000 -0.0000000 0.0000607 0.0000092
|
||
|
|
13 -0.9432382 -0.1472302 -0.0000000 -0.0000000 0.0000000 0.0000000 0.1653312 0.0258066 0.0000000 0.0000000
|
||
|
|
14 -0.1650500 -0.0275478 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.9416339 -0.1571644 0.0000000 0.0000000
|
||
|
|
15 -0.0000025 -0.0000005 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000018 -0.0000004 -0.0000000 -0.0000000
|
||
|
|
16 -0.0000003 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000017 0.0000003 0.0000000 0.0000000
|
||
|
|
17 0.0000000 0.0000000 0.1190944 0.0855028 -0.0005043 -0.0003621 0.0000000 0.0000000 0.0006807 0.0004887
|
||
|
|
18 0.0000000 -0.0000000 -0.0009901 -0.0001096 -0.0481673 -0.0053313 -0.0000000 -0.0000000 0.1375282 0.0152226
|
||
|
|
19 -0.0000000 -0.0000000 0.0003037 0.0000565 0.1360357 0.0253109 0.0000000 0.0000000 0.0476467 0.0088654
|
||
|
|
20 0.0000000 0.0000000 0.0000629 0.0000096 -0.0000778 -0.0000118 0.0000000 -0.0000000 0.0000014 0.0000002
|
||
|
|
21 0.0000000 -0.0000000 0.0000517 0.0000078 0.0000002 0.0000000 -0.0000000 0.0000000 0.0000823 0.0000124
|
||
|
|
22 -0.0000000 -0.0000000 0.0000001 0.0000000 0.0000501 0.0000076 -0.0000000 -0.0000000 -0.0000615 -0.0000093
|
||
|
|
23 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
|
||
|
|
24 0.0000001 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000001 0.0000000 -0.0000000 -0.0000000
|
||
|
|
25 -0.0000001 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
|
||
|
|
26 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
|
||
|
|
27 -0.0000000 -0.0000000 0.0000003 0.0000002 -0.0000000 -0.0000002 -0.0000000 -0.0000000 -0.0000000 0.0000001
|
||
|
|
28 0.0000000 -0.0000000 -0.0000001 -0.0000003 -0.0000003 -0.0000001 -0.0000000 0.0000000 -0.0000003 -0.0000001
|
||
|
|
29 -0.0000000 -0.0000000 -0.0000001 0.0000002 0.0000000 0.0000002 0.0000001 -0.0000000 0.0000003 0.0000003
|
||
|
|
30 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000001 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
|
||
|
|
31 0.0000001 0.0000000 0.0000000 -0.0000001 0.0000003 -0.0000001 -0.0000001 0.0000001 0.0000003 -0.0000004
|
||
|
|
32 -0.0000000 0.0000000 -0.0000002 0.0000001 -0.0000001 0.0000002 -0.0000000 0.0000000 -0.0000001 0.0000002
|
||
|
|
|
||
|
|
ISITE: 2 R= ( -0.5000000 -0.5000000 -0.5000000 ) Hydrogen-like : n= 1 za= 1.0000
|
||
|
|
|
||
|
|
k-point: 1 spin: 1
|
||
|
|
|
||
|
|
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||
|
|
1 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
|
||
|
|
2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
|
||
|
|
3 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
|
||
|
|
4 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
||
|
|
5 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000
|
||
|
|
6 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
|
||
|
|
7 0.0000003 0.0000003 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000003 0.0000004 0.0000000 0.0000000
|
||
|
|
8 -0.4993657 -0.6215140 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0059997 0.0074673 -0.0000000 -0.0000000
|
||
|
|
9 -0.0060600 -0.0074191 0.0000000 0.0000000 0.0000000 0.0000000 -0.5043582 -0.6174698 -0.0000000 -0.0000000
|
||
|
|
10 0.0000000 0.0000000 0.0751744 0.0933215 -0.0070279 -0.0087245 -0.0000000 -0.0000000 0.4443135 0.5515672
|
||
|
|
11 -0.0000000 -0.0000000 0.4636261 0.5328779 0.0368207 0.0423196 -0.0000000 -0.0000000 -0.0778603 -0.0894897
|
||
|
|
12 -0.0000000 -0.0000000 0.0338991 0.0413288 -0.4541719 -0.5536985 0.0000000 0.0000000 -0.0129194 -0.0157507
|
||
|
|
13 -0.3814051 -0.4172967 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0031250 0.0034191 0.0000000 0.0000000
|
||
|
|
14 -0.0029499 -0.0035705 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.3600748 -0.4358347 0.0000000 0.0000000
|
||
|
|
15 0.0000000 0.0000000 0.2971431 0.3675878 -0.0848930 -0.1050194 0.0000000 0.0000000 0.2672555 0.3306143
|
||
|
|
16 -0.0000000 0.0000000 0.2752493 0.3425871 0.1547631 0.1926274 0.0000000 0.0000000 -0.2568700 -0.3197105
|
||
|
|
17 0.0000000 0.0000000 -0.0482443 -0.0592637 0.3697829 0.4542568 -0.0000000 -0.0000000 0.1711008 0.2101848
|
||
|
|
18 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
|
||
|
|
19 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
|
||
|
|
20 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
|
||
|
|
21 -0.0619772 -0.0718866 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0007816 0.0009066 0.0000000 -0.0000000
|
||
|
|
22 0.0007607 0.0009243 0.0000000 0.0000000 0.0000000 0.0000000 0.0603152 0.0732869 -0.0000000 0.0000000
|
||
|
|
23 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
||
|
|
24 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
||
|
|
25 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
|
||
|
|
26 -0.0000001 -0.0000001 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000001 -0.0000001 -0.0000000 -0.0000000
|
||
|
|
27 0.0537985 0.0666079 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0021627 -0.0026776 -0.0000000 -0.0000000
|
||
|
|
28 -0.0022722 -0.0025854 0.0000000 0.0000000 0.0000000 0.0000000 -0.0565230 -0.0643122 -0.0000000 0.0000000
|
||
|
|
29 -0.0000000 -0.0000000 -0.0000006 -0.0000016 -0.0000007 -0.0000019 0.0000000 0.0000000 0.0000006 0.0000016
|
||
|
|
30 0.0000000 0.0000000 0.0000010 -0.0000010 0.0000012 -0.0000012 -0.0000000 -0.0000000 -0.0000010 0.0000010
|
||
|
|
31 -0.0000000 -0.0000000 -0.0788081 -0.0802033 0.0674372 0.0706436 0.0000000 0.0000000 0.0029621 0.0031526
|
||
|
|
32 -0.0000000 -0.0000000 0.0353897 0.0417812 0.0365149 0.0443591 0.0000000 0.0000000 0.0789384 0.0983354
|
||
|
|
|
||
|
|
k-point: 2 spin: 1
|
||
|
|
|
||
|
|
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||
|
|
1 -0.0110053 0.1105487 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0166124 -0.1668723 0.0000000 -0.0000000
|
||
|
|
2 0.0000002 -0.0000016 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000003 0.0000024 -0.0000000 0.0000000
|
||
|
|
3 0.0000000 -0.0000000 0.0002614 -0.0975489 0.0000000 -0.0000000 -0.0000000 0.0000001 0.0000062 -0.0023150
|
||
|
|
4 0.0000000 -0.0000000 -0.0002145 0.0023051 0.0000000 0.0000000 -0.0000000 0.0000000 0.0090404 -0.0971295
|
||
|
|
5 -0.0000000 0.0000000 -0.0000002 -0.0000013 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000001 -0.0000004
|
||
|
|
6 -0.0000000 0.0000000 -0.0000000 0.0000005 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000003 -0.0000019
|
||
|
|
7 0.0479124 -0.5446970 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0723235 0.8222168 0.0000000 0.0000000
|
||
|
|
8 0.0000084 0.0005522 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000127 -0.0008335 0.0000000 0.0000000
|
||
|
|
9 0.0673646 -0.7668268 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0338953 -0.3858386 0.0000000 -0.0000000
|
||
|
|
10 -0.0000333 0.0003850 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000167 0.0001937 0.0000000 -0.0000000
|
||
|
|
11 0.0000000 -0.0000000 0.0000186 -0.0000578 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000065 0.0000201
|
||
|
|
12 0.0000000 0.0000000 -0.0000009 0.0000069 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000093 -0.0000752
|
||
|
|
13 0.0000000 -0.0000000 -0.0000192 0.0002061 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0890722 0.9570786
|
||
|
|
14 -0.0000000 -0.0000000 0.1080445 -0.9551228 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000233 0.0002056
|
||
|
|
15 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000204 0.0000803 0.0000000 0.0000000 0.0000000 0.0000000
|
||
|
|
16 0.0000000 -0.0000001 0.0000000 -0.0000000 0.1987649 -0.9457715 -0.0000000 0.0000001 0.0000000 -0.0000000
|
||
|
|
17 0.0000015 -0.0000156 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000022 0.0000235 0.0000000 -0.0000000
|
||
|
|
18 0.0193133 -0.2049977 0.0000000 -0.0000000 -0.0000000 0.0000002 -0.0291534 0.3094431 -0.0000000 0.0000000
|
||
|
|
19 -0.0000006 0.0000087 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000003 0.0000044 -0.0000000 -0.0000000
|
||
|
|
20 0.0099656 -0.1364572 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0050143 -0.0686604 -0.0000000 0.0000000
|
||
|
|
21 -0.0000000 0.0000000 0.0000138 -0.0000296 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000003 0.0000006
|
||
|
|
22 0.0000000 -0.0000000 -0.0000009 0.0000075 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000042 0.0000371
|
||
|
|
23 -0.0000000 0.0000000 0.0087559 -0.0938139 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0109889 0.1177384
|
||
|
|
24 -0.0000000 0.0000000 -0.0109071 0.1177460 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0086908 0.0938199
|
||
|
|
25 0.0038387 -0.0428362 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0057945 0.0646611 0.0000000 -0.0000000
|
||
|
|
26 0.0000004 -0.0000056 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000006 0.0000084 0.0000000 0.0000000
|
||
|
|
27 -0.0000001 -0.0000000 -0.0000000 0.0000000 -0.0000002 -0.0000007 0.0000002 0.0000001 0.0000000 0.0000000
|
||
|
|
28 0.0042012 -0.0463762 -0.0000000 -0.0000000 -0.0000008 0.0000010 -0.0063417 0.0700046 0.0000000 -0.0000000
|
||
|
|
29 -0.0000001 -0.0000000 -0.0000011 -0.0000007 0.0000036 -0.0000012 0.0000001 0.0000000 0.0000000 0.0000040
|
||
|
|
30 -0.0000000 0.0000000 -0.0000030 0.0000038 0.0000015 -0.0000019 0.0000001 -0.0000000 -0.0000001 -0.0000005
|
||
|
|
31 -0.0000000 0.0000001 0.0050375 -0.0444616 -0.0000012 -0.0000036 0.0000001 -0.0000001 0.0000676 -0.0007273
|
||
|
|
32 -0.0000000 0.0000000 0.0000823 -0.0007258 0.0000016 -0.0000021 0.0000000 -0.0000000 -0.0041465 0.0445536
|
||
|
|
|
||
|
|
k-point: 3 spin: 1
|
||
|
|
|
||
|
|
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||
|
|
1 -0.0523947 0.0979639 -0.0000000 0.0000000 -0.0000001 0.0000001 -0.0790893 0.1478757 0.0000000 -0.0000000
|
||
|
|
2 -0.0000008 0.0000014 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000012 0.0000022 0.0000000 -0.0000000
|
||
|
|
3 -0.0000000 0.0000002 0.0000000 -0.0000000 0.0358401 -0.0907508 -0.0000001 0.0000002 -0.0003680 0.0009318
|
||
|
|
4 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0004787 0.0008801 0.0000000 0.0000000 -0.0466172 0.0857150
|
||
|
|
5 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000005 0.0000015 -0.0000000 0.0000000 -0.0000000 0.0000001
|
||
|
|
6 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000001 0.0000001 -0.0000000 0.0000000 -0.0000006 0.0000012
|
||
|
|
7 0.2553893 -0.4834947 0.0000000 -0.0000000 -0.0000000 0.0000000 0.3855078 -0.7298308 -0.0000000 0.0000000
|
||
|
|
8 0.0004830 -0.0008349 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0007290 -0.0012603 0.0000000 -0.0000000
|
||
|
|
9 0.3463776 -0.6874461 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.1742847 0.3458981 0.0000000 -0.0000000
|
||
|
|
10 -0.0005226 0.0009525 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0002630 -0.0004793 0.0000000 -0.0000000
|
||
|
|
11 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000265 0.0000585 0.0000000 0.0000000 -0.0000081 0.0000178
|
||
|
|
12 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000061 0.0000114 0.0000000 -0.0000000 -0.0000286 0.0000530
|
||
|
|
13 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0010046 0.0018471 -0.0000000 0.0000000 -0.4592428 0.8444080
|
||
|
|
14 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.4493764 0.8496998 -0.0000000 0.0000001 0.0009830 -0.0018587
|
||
|
|
15 0.0000000 -0.0000000 -0.0000122 0.0000583 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
|
||
|
|
16 -0.0000000 0.0000000 0.4098910 -0.8752032 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
|
||
|
|
17 -0.0000038 0.0000064 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000057 0.0000097 0.0000000 -0.0000000
|
||
|
|
18 0.0970357 -0.1816067 0.0000000 -0.0000000 -0.0000000 0.0000000 0.1464751 -0.2741348 -0.0000000 0.0000000
|
||
|
|
19 -0.0000051 0.0000094 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000026 -0.0000047 0.0000000 -0.0000000
|
||
|
|
20 -0.0491332 0.1276942 -0.0000000 -0.0000000 -0.0000000 0.0000001 0.0247221 -0.0642512 0.0000000 -0.0000000
|
||
|
|
21 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000173 -0.0000413 0.0000000 -0.0000000 -0.0000007 0.0000016
|
||
|
|
22 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000034 0.0000063 -0.0000000 -0.0000000 0.0000197 -0.0000363
|
||
|
|
23 -0.0000000 0.0000001 -0.0000000 0.0000000 0.0718768 -0.1325272 0.0000000 -0.0000000 0.0054588 -0.0100650
|
||
|
|
24 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0054706 0.0100586 -0.0000000 0.0000000 0.0720321 -0.1324428
|
||
|
|
25 0.0206943 -0.0377018 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0312379 -0.0569106 0.0000000 -0.0000000
|
||
|
|
26 -0.0000080 0.0000147 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000121 0.0000222 -0.0000000 0.0000000
|
||
|
|
27 -0.0000001 -0.0000003 -0.0000006 -0.0000023 0.0000000 0.0000000 -0.0000001 -0.0000004 0.0000000 0.0000000
|
||
|
|
28 -0.0220112 0.0410354 0.0000011 -0.0000021 0.0000000 -0.0000000 -0.0332257 0.0619427 -0.0000000 0.0000000
|
||
|
|
29 0.0000001 -0.0000000 0.0000021 0.0000021 0.0000035 -0.0000061 0.0000001 -0.0000000 -0.0000000 0.0000002
|
||
|
|
30 0.0000001 -0.0000000 0.0000010 0.0000013 0.0000003 -0.0000007 0.0000001 -0.0000000 0.0000029 -0.0000053
|
||
|
|
31 0.0000001 0.0000001 -0.0000010 0.0000033 -0.0209874 0.0395226 0.0000001 0.0000001 0.0002324 -0.0004278
|
||
|
|
32 -0.0000000 -0.0000001 0.0000011 -0.0000012 -0.0002286 0.0004298 -0.0000000 -0.0000001 -0.0213801 0.0393116
|
||
|
|
|
||
|
|
k-point: 4 spin: 1
|
||
|
|
|
||
|
|
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||
|
|
1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
|
||
|
|
2 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
|
||
|
|
3 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
|
||
|
|
4 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
|
||
|
|
5 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000
|
||
|
|
6 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
|
||
|
|
7 -0.1788147 -0.7262690 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000001 -0.0001997 -0.0008112
|
||
|
|
8 -0.0001673 -0.0006834 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.2112523 0.8626670
|
||
|
|
9 0.0000000 0.0000000 0.0003220 0.0013075 0.1797362 0.7298494 -0.0000000 -0.0000000 -0.0000000 -0.0000000
|
||
|
|
10 0.0000000 0.0000000 -0.1797636 -0.7298426 0.0003220 0.0013075 0.0000000 0.0000000 -0.0000000 -0.0000000
|
||
|
|
11 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
|
||
|
|
12 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
|
||
|
|
13 -0.0025669 -0.0104217 -0.0000000 -0.0000001 0.0000000 0.0000000 -0.0000000 -0.0000001 -0.0965109 -0.3918366
|
||
|
|
14 -0.1489112 -0.6048131 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000012 -0.0000048 0.0016624 0.0067522
|
||
|
|
15 0.0000000 0.0000000 0.0000001 0.0000000 0.0000000 0.0000000 -0.0000874 -0.0000465 -0.0000018 -0.0000010
|
||
|
|
16 0.0000008 0.0000031 0.0000000 0.0000000 0.0000000 0.0000000 -0.2317142 -0.9410722 0.0000000 0.0000000
|
||
|
|
17 0.0000000 0.0000000 0.0012070 0.0049039 -0.1470333 -0.5973646 -0.0000000 -0.0000001 -0.0000000 -0.0000000
|
||
|
|
18 -0.0000000 -0.0000000 -0.1470618 -0.5973575 -0.0012073 -0.0049038 -0.0000000 -0.0000000 0.0000000 0.0000000
|
||
|
|
19 0.0055379 0.0224924 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000002 -0.0000017 -0.0000070
|
||
|
|
20 -0.0000106 -0.0000437 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0008833 -0.0036286
|
||
|
|
21 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
|
||
|
|
22 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
||
|
|
23 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
|
||
|
|
24 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
|
||
|
|
25 -0.0000000 -0.0000000 0.0000729 0.0002961 0.0305567 0.1241065 0.0000000 0.0000000 0.0000000 0.0000000
|
||
|
|
26 -0.0000000 -0.0000000 -0.0305709 -0.1241029 0.0000729 0.0002961 -0.0000000 -0.0000000 0.0000000 0.0000000
|
||
|
|
27 0.0000668 0.0002711 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000002 0.0000000 0.0142879 0.0581074
|
||
|
|
28 0.0363319 0.1475645 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000262 -0.0001067
|
||
|
|
29 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000001 -0.0000000 0.0000000
|
||
|
|
30 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000001 -0.0000000 -0.0000000 0.0000000
|
||
|
|
31 -0.0000002 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000007 0.0000010 -0.0957120 -0.0298306
|
||
|
|
32 -0.0131887 -0.0535665 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000002 0.0000003 -0.0000000 0.0000003
|
||
|
|
|
||
|
|
k-point: 5 spin: 1
|
||
|
|
|
||
|
|
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||
|
|
1 0.0371427 -0.1791431 0.0000000 -0.0000000 -0.0000000 0.0000001 0.0000000 -0.0000000 -0.0000000 0.0000000
|
||
|
|
2 -0.0000003 0.0000015 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000
|
||
|
|
3 -0.0000001 0.0000001 0.0198046 -0.0955408 -0.0001980 0.0009541 0.0000000 -0.0000000 0.0000000 0.0000000
|
||
|
|
4 0.0000000 -0.0000002 0.0001962 -0.0009545 0.0196677 -0.0955691 -0.0000000 0.0000000 -0.0000000 -0.0000000
|
||
|
|
5 -0.0000000 0.0000000 -0.0000000 -0.0000001 0.0000003 -0.0000014 -0.0000000 -0.0000000 0.0000000 -0.0000000
|
||
|
|
6 -0.0000000 0.0000000 0.0000006 -0.0000012 0.0000001 -0.0000001 0.0000000 -0.0000000 -0.0000000 0.0000000
|
||
|
|
7 -0.1830169 0.8816851 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000002 0.0000010 -0.0000000 0.0000000
|
||
|
|
8 0.0004426 -0.0006781 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
|
||
|
|
9 -0.0000002 0.0000009 -0.0000000 0.0000000 -0.0000000 0.0000000 0.1952909 -0.9489699 0.0000000 -0.0000000
|
||
|
|
10 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0001102 0.0005290 0.0000000 -0.0000000
|
||
|
|
11 -0.0000000 0.0000000 0.0000005 -0.0000035 -0.0000026 0.0000175 -0.0000000 0.0000000 0.0000000 -0.0000000
|
||
|
|
12 -0.0000000 0.0000000 -0.0000019 0.0000090 -0.0000040 0.0000194 -0.0000000 0.0000000 -0.0000000 0.0000000
|
||
|
|
13 0.0000000 -0.0000001 0.0000324 -0.0001573 -0.1937536 0.9414844 -0.0000000 0.0000000 0.0000000 -0.0000000
|
||
|
|
14 0.0000000 -0.0000000 0.2005605 -0.9400578 0.0000335 -0.0001571 0.0000000 -0.0000000 0.0000000 -0.0000000
|
||
|
|
15 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000145 -0.0000726
|
||
|
|
16 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0171213 -0.9662806
|
||
|
|
17 0.0000019 -0.0000092 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
|
||
|
|
18 -0.0682880 0.3321412 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000002 -0.0000000 0.0000000
|
||
|
|
19 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000034 0.0000159 0.0000000 -0.0000000
|
||
|
|
20 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000001 -0.0347327 0.1686657 0.0000000 0.0000000
|
||
|
|
21 0.0000000 -0.0000000 0.0000062 -0.0000266 -0.0000008 0.0000033 0.0000000 -0.0000000 -0.0000000 -0.0000000
|
||
|
|
22 -0.0000000 -0.0000000 0.0000008 -0.0000037 -0.0000057 0.0000277 -0.0000000 0.0000000 -0.0000000 -0.0000000
|
||
|
|
23 -0.0000000 0.0000000 0.0005604 -0.0027231 0.0304720 -0.1480693 0.0000000 -0.0000001 0.0000000 -0.0000000
|
||
|
|
24 0.0000000 -0.0000000 0.0305916 -0.1480447 -0.0005626 0.0027227 0.0000000 -0.0000000 -0.0000000 0.0000000
|
||
|
|
25 -0.0140022 0.0694283 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000001 -0.0000000 -0.0000000
|
||
|
|
26 -0.0000034 0.0000129 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
|
||
|
|
27 -0.0000004 -0.0000001 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000031 0.0000003
|
||
|
|
28 0.0155754 -0.0750873 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000014 0.0000042
|
||
|
|
29 0.0000000 0.0000000 0.0000001 -0.0000002 0.0000010 -0.0000049 0.0000000 0.0000000 0.0000015 0.0000015
|
||
|
|
30 -0.0000000 -0.0000000 -0.0000015 0.0000060 0.0000000 -0.0000001 -0.0000000 0.0000000 -0.0000019 0.0000006
|
||
|
|
31 0.0000000 0.0000000 0.0093155 -0.0437716 0.0000213 -0.0001038 0.0000000 -0.0000000 0.0000009 0.0000015
|
||
|
|
32 -0.0000000 -0.0000000 0.0000221 -0.0001036 -0.0090207 0.0438333 -0.0000000 0.0000000 -0.0000019 -0.0000007
|
||
|
|
|
||
|
|
k-point: 6 spin: 1
|
||
|
|
|
||
|
|
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||
|
|
1 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
|
||
|
|
2 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000
|
||
|
|
3 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000
|
||
|
|
4 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
|
||
|
|
5 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
|
||
|
|
6 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
|
||
|
|
7 0.0834965 0.4292087 -0.0002705 -0.0013905 0.0000000 0.0000000 0.1296282 0.6663462 0.0000000 0.0000000
|
||
|
|
8 0.0001332 0.0006846 0.1695830 0.8718157 -0.0000000 -0.0000000 0.0002067 0.0010628 -0.0000000 -0.0000000
|
||
|
|
9 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0003251 -0.0016710 0.0000000 0.0000000 -0.1435444 -0.7378208
|
||
|
|
10 -0.0000000 -0.0000000 0.0000000 0.0000000 0.1435647 0.7378168 -0.0000000 -0.0000000 -0.0003251 -0.0016710
|
||
|
|
11 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
|
||
|
|
12 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
|
||
|
|
13 0.0695417 0.3574782 -0.0006337 -0.0032576 -0.0000000 -0.0000000 0.1079612 0.5549730 0.0000000 0.0000000
|
||
|
|
14 0.0005718 0.0029394 0.0770570 0.3961684 -0.0000000 -0.0000000 0.0008876 0.0045634 0.0000000 0.0000001
|
||
|
|
15 0.0000662 -0.0001070 0.0000018 -0.0000029 0.0000000 -0.0000000 -0.0000343 0.0000554 0.0000000 -0.0000001
|
||
|
|
16 -0.1503721 -0.7718022 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0778187 0.3994135 -0.0000000 -0.0000000
|
||
|
|
17 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0083929 -0.0431073 0.0000000 -0.0000000 0.1172673 0.6023355
|
||
|
|
18 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.1172159 0.6023455 0.0000000 0.0000001 0.0083884 0.0431082
|
||
|
|
19 -0.0025858 -0.0132924 -0.0000008 -0.0000041 0.0000000 0.0000000 -0.0040143 -0.0206362 0.0000000 0.0000000
|
||
|
|
20 0.0000028 0.0000148 -0.0007045 -0.0036674 -0.0000000 -0.0000000 0.0000044 0.0000230 0.0000000 0.0000000
|
||
|
|
21 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
|
||
|
|
22 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
|
||
|
|
23 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
||
|
|
24 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
|
||
|
|
25 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000902 -0.0004626 0.0000000 0.0000000 0.0244285 0.1254561
|
||
|
|
26 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0244022 -0.1254612 -0.0000000 -0.0000000 -0.0000899 -0.0004627
|
||
|
|
27 0.0000319 0.0001640 0.0114249 0.0587372 -0.0000000 -0.0000000 0.0000495 0.0002544 -0.0000000 0.0000000
|
||
|
|
28 -0.0169641 -0.0872076 0.0000215 0.0001104 -0.0000000 -0.0000000 -0.0263366 -0.1353899 0.0000000 0.0000000
|
||
|
|
29 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000
|
||
|
|
30 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
|
||
|
|
31 -0.0000002 -0.0000004 -0.0182629 -0.0985756 0.0000000 0.0000000 0.0000000 0.0000002 0.0000000 -0.0000000
|
||
|
|
32 0.0061586 0.0316565 0.0000000 -0.0000001 -0.0000000 -0.0000000 0.0095607 0.0491470 0.0000000 0.0000000
|
||
|
|
|
||
|
|
k-point: 7 spin: 1
|
||
|
|
|
||
|
|
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||
|
|
1 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
|
||
|
|
2 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000
|
||
|
|
3 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
|
||
|
|
4 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
|
||
|
|
5 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
|
||
|
|
6 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000
|
||
|
|
7 0.0437397 -0.4350375 -0.0000000 0.0000000 0.0009389 -0.0093388 -0.0679059 0.6753956 0.0000000 -0.0000000
|
||
|
|
8 0.0004617 -0.0045977 0.0000000 -0.0000000 -0.0887344 0.8836633 -0.0007168 0.0071380 -0.0000000 0.0000000
|
||
|
|
9 0.0000000 -0.0000000 0.0001791 -0.0017832 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0751170 -0.7478912
|
||
|
|
10 -0.0000000 0.0000000 -0.0752251 0.7478804 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0001794 -0.0017832
|
||
|
|
11 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
|
||
|
|
12 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
|
||
|
|
13 -0.0028971 0.0288153 0.0000000 -0.0000000 -0.0402480 0.4003103 0.0044978 -0.0447355 0.0000000 -0.0000000
|
||
|
|
14 0.0363173 -0.3612135 0.0000000 -0.0000000 -0.0032108 0.0319342 -0.0563822 0.5607800 0.0000000 -0.0000000
|
||
|
|
15 0.0000750 -0.0005500 -0.0000000 0.0000000 -0.0000007 0.0000054 0.0000388 -0.0002846 0.0000000 -0.0000000
|
||
|
|
16 -0.0786551 0.7823723 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0407042 0.4048798 -0.0000000 0.0000000
|
||
|
|
17 -0.0000000 -0.0000000 -0.0015749 0.0155827 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0618426 0.6118977
|
||
|
|
18 0.0000000 0.0000000 -0.0614496 0.6119373 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0015649 -0.0155837
|
||
|
|
19 -0.0013547 0.0134736 -0.0000000 0.0000000 0.0000006 -0.0000059 0.0021031 -0.0209179 0.0000000 -0.0000000
|
||
|
|
20 -0.0000021 0.0000213 -0.0000000 0.0000000 -0.0003655 0.0037165 0.0000033 -0.0000331 -0.0000000 0.0000000
|
||
|
|
21 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
|
||
|
|
22 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000
|
||
|
|
23 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000
|
||
|
|
24 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
|
||
|
|
25 -0.0000000 0.0000000 -0.0001044 0.0010391 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0127766 0.1271687
|
||
|
|
26 -0.0000000 0.0000000 -0.0127975 0.1271666 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0001046 -0.0010391
|
||
|
|
27 0.0001315 -0.0013075 -0.0000000 -0.0000000 -0.0059892 0.0595312 -0.0002042 0.0020298 0.0000000 0.0000000
|
||
|
|
28 -0.0088866 0.0883869 0.0000000 -0.0000000 -0.0000886 0.0008806 0.0137965 -0.1372210 -0.0000000 -0.0000000
|
||
|
|
29 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000
|
||
|
|
30 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
|
||
|
|
31 0.0000000 0.0000002 0.0000000 0.0000000 -0.0088117 -0.0998650 -0.0000000 -0.0000000 -0.0000000 -0.0000000
|
||
|
|
32 0.0032262 -0.0320883 -0.0000000 -0.0000000 0.0000000 -0.0000002 -0.0050087 0.0498172 0.0000000 -0.0000000
|
||
|
|
|
||
|
|
k-point: 8 spin: 1
|
||
|
|
|
||
|
|
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||
|
|
1 -0.0000000 -0.0000000 -0.0043661 -0.0006646 0.0019382 0.0002950 0.0000000 -0.0000000 -0.1875776 -0.0285515
|
||
|
|
2 -0.0000000 -0.0000000 -0.0017401 -0.0002602 0.1876943 0.0280650 0.0000000 0.0000000 0.0019800 0.0002961
|
||
|
|
3 0.0000000 0.0000000 0.1875877 0.0284983 0.0017850 0.0002712 0.0000000 0.0000000 -0.0043479 -0.0006605
|
||
|
|
4 -0.0000000 0.0000000 -0.0000041 0.0000026 0.0000046 -0.0000029 0.0000000 -0.0000000 -0.0000009 0.0000006
|
||
|
|
5 0.0000000 0.0000000 0.0000018 0.0000007 0.0000020 0.0000008 0.0000000 0.0000000 -0.0000041 -0.0000016
|
||
|
|
6 -0.0000000 -0.0000000 0.0000026 0.0000035 0.0000002 0.0000003 0.0000000 0.0000000 0.0000025 0.0000033
|
||
|
|
7 0.0000000 -0.0000000 0.0000265 -0.0000231 -0.0001345 0.0001173 0.0000000 -0.0000000 -0.0000169 0.0000148
|
||
|
|
8 0.0000000 0.0000000 -0.0002279 -0.0000386 0.0000547 0.0000093 -0.0000000 -0.0000000 0.0000177 0.0000030
|
||
|
|
9 -0.0000000 0.0000000 -0.0000080 0.0000475 -0.0000224 0.0001334 -0.0000000 0.0000000 0.0000115 -0.0000687
|
||
|
|
10 -0.0000000 -0.0000000 0.0044953 0.0006826 -0.0107382 -0.0016305 0.0000000 0.0000000 -0.9416263 -0.1429785
|
||
|
|
11 -0.0000000 -0.0000000 -0.0016923 -0.0002554 -0.9417667 -0.1421138 0.0000000 0.0000000 0.0107318 0.0016194
|
||
|
|
12 -0.0000000 -0.0000000 0.9416775 0.1430437 -0.0016407 -0.0002492 -0.0000000 -0.0000000 0.0045142 0.0006857
|
||
|
|
13 0.0000023 0.0000004 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000001 0.0000000 0.0000000 0.0000000
|
||
|
|
14 0.0000016 0.0000003 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000022 0.0000004 0.0000000 -0.0000000
|
||
|
|
15 -0.9053739 -0.1839097 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.2871382 -0.0583267 0.0000000 0.0000000
|
||
|
|
16 -0.2892585 -0.0466894 0.0000000 0.0000000 0.0000000 0.0000000 0.9120592 0.1472160 0.0000000 0.0000000
|
||
|
|
17 0.0000000 0.0000000 0.0000006 0.0000004 -0.0000433 -0.0000311 0.0000000 0.0000000 0.0000516 0.0000370
|
||
|
|
18 -0.0000000 -0.0000000 0.0000753 0.0000083 -0.0000777 -0.0000086 -0.0000000 -0.0000000 0.0000258 0.0000029
|
||
|
|
19 -0.0000000 -0.0000000 -0.0000271 -0.0000050 -0.0000268 -0.0000050 -0.0000000 -0.0000000 -0.0000726 -0.0000135
|
||
|
|
20 0.0000000 0.0000000 -0.0005830 -0.0000885 0.0012256 0.0001861 0.0000000 0.0000000 -0.1449471 -0.0220051
|
||
|
|
21 -0.0000000 -0.0000000 -0.0002453 -0.0000370 0.1449725 0.0218433 0.0000000 0.0000000 0.0012268 0.0001849
|
||
|
|
22 0.0000000 0.0000000 0.1449500 0.0220182 0.0002502 0.0000380 0.0000000 0.0000000 -0.0005810 -0.0000882
|
||
|
|
23 -0.0000001 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000001 -0.0000000 -0.0000000 -0.0000000
|
||
|
|
24 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
||
|
|
25 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
|
||
|
|
26 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000
|
||
|
|
27 -0.0000000 -0.0000000 0.0000000 -0.0000001 -0.0000000 -0.0000003 0.0000000 0.0000001 -0.0000000 0.0000001
|
||
|
|
28 -0.0000000 0.0000000 -0.0000000 -0.0000001 -0.0000001 -0.0000000 0.0000000 -0.0000001 0.0000001 -0.0000000
|
||
|
|
29 0.0000001 0.0000000 -0.0000001 0.0000000 -0.0000002 0.0000000 0.0000000 0.0000000 -0.0000002 0.0000002
|
||
|
|
30 -0.0000000 0.0000000 -0.0000001 -0.0000000 -0.0000001 -0.0000000 0.0000000 0.0000000 0.0000001 0.0000000
|
||
|
|
31 0.0000000 -0.0000000 0.0000002 0.0000001 0.0000004 0.0000005 -0.0000000 0.0000000 0.0000001 -0.0000002
|
||
|
|
32 -0.0000000 0.0000001 -0.0000001 -0.0000000 -0.0000001 -0.0000000 -0.0000001 -0.0000000 0.0000000 -0.0000001
|
||
|
|
|