mirror of https://gitlab.com/QEF/q-e.git
4248 lines
157 KiB
Plaintext
4248 lines
157 KiB
Plaintext
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Program PROJWFC v.6.0 (svn rev. 13286) starts on 7Feb2017 at 15:26:10
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 2 processors
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R & G space division: proc/nbgrp/npool/nimage = 2
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Reading data from directory:
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/home/pietro/espresso-svn/tempdir/ni.save
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 210 69 27 2799 533 141
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Max 211 70 28 2802 534 142
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Sum 421 139 55 5601 1067 283
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Generating pointlists ...
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new r_m : 0.2917 (alat units) 1.8901 (a.u.) for type 1
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Check: negative/imaginary core charge= -0.000015 0.000000
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Gaussian broadening (read from input): ngauss,degauss= 1 0.020000
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Calling projwave ....
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Atomic states used for projection
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(read from pseudopotential files):
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state # 1: atom 1 (Ni ), wfc 1 (l=0 m= 1)
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state # 2: atom 1 (Ni ), wfc 2 (l=2 m= 1)
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state # 3: atom 1 (Ni ), wfc 2 (l=2 m= 2)
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state # 4: atom 1 (Ni ), wfc 2 (l=2 m= 3)
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state # 5: atom 1 (Ni ), wfc 2 (l=2 m= 4)
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state # 6: atom 1 (Ni ), wfc 2 (l=2 m= 5)
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k = 0.0000000000 0.0000000000 0.0000000000
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==== e( 1) = 5.74731 eV ====
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psi = 0.999*[# 1]
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|psi|^2 = 0.999
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==== e( 2) = 12.65965 eV ====
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psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
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|psi|^2 = 1.000
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==== e( 3) = 12.65965 eV ====
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psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
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|psi|^2 = 1.000
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==== e( 4) = 12.65965 eV ====
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psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
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|psi|^2 = 1.000
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==== e( 5) = 13.95722 eV ====
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psi = 0.500*[# 2]+0.500*[# 5]
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|psi|^2 = 0.999
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==== e( 6) = 13.95722 eV ====
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psi = 0.500*[# 2]+0.500*[# 5]
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|psi|^2 = 0.999
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==== e( 7) = 39.87531 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 8) = 44.27256 eV ====
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psi =
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|psi|^2 = 0.000
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k = -0.0833333333 0.0833333333 -0.0833333333
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==== e( 1) = 6.03574 eV ====
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psi = 0.998*[# 1]
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|psi|^2 = 0.999
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==== e( 2) = 12.58198 eV ====
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psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
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|psi|^2 = 1.000
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==== e( 3) = 12.72594 eV ====
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psi = 0.332*[# 3]+0.332*[# 4]+0.332*[# 6]+0.002*[# 2]+0.002*[# 5]
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|psi|^2 = 1.000
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==== e( 4) = 12.72594 eV ====
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psi = 0.332*[# 3]+0.332*[# 4]+0.332*[# 6]+0.002*[# 2]+0.002*[# 5]
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|psi|^2 = 1.000
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==== e( 5) = 13.92971 eV ====
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psi = 0.498*[# 2]+0.498*[# 5]+0.001*[# 3]+0.001*[# 4]+0.001*[# 6]
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|psi|^2 = 0.999
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==== e( 6) = 13.92971 eV ====
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psi = 0.498*[# 2]+0.498*[# 5]+0.001*[# 3]+0.001*[# 4]+0.001*[# 6]
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|psi|^2 = 0.999
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==== e( 7) = 38.97944 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 8) = 41.74966 eV ====
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psi =
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|psi|^2 = 0.000
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k = -0.1666666667 0.1666666667 -0.1666666667
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==== e( 1) = 6.86693 eV ====
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psi = 0.990*[# 1]+0.003*[# 3]+0.003*[# 4]+0.003*[# 6]
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|psi|^2 = 0.999
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==== e( 2) = 12.40401 eV ====
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psi = 0.330*[# 3]+0.330*[# 4]+0.330*[# 6]+0.009*[# 1]
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|psi|^2 = 0.999
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==== e( 3) = 12.86335 eV ====
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psi = 0.313*[# 3]+0.313*[# 4]+0.313*[# 6]+0.030*[# 2]+0.030*[# 5]
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|psi|^2 = 1.000
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==== e( 4) = 12.86335 eV ====
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psi = 0.313*[# 3]+0.313*[# 4]+0.313*[# 6]+0.030*[# 2]+0.030*[# 5]
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|psi|^2 = 1.000
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==== e( 5) = 13.90652 eV ====
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psi = 0.469*[# 2]+0.469*[# 5]+0.020*[# 3]+0.020*[# 4]+0.020*[# 6]
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|psi|^2 = 0.999
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==== e( 6) = 13.90652 eV ====
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psi = 0.469*[# 2]+0.469*[# 5]+0.020*[# 3]+0.020*[# 4]+0.020*[# 6]
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|psi|^2 = 0.999
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==== e( 7) = 35.06776 eV ====
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psi =
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|psi|^2 = 0.001
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==== e( 8) = 40.76596 eV ====
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psi =
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|psi|^2 = 0.000
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k = -0.2500000000 0.2500000000 -0.2500000000
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==== e( 1) = 8.09921 eV ====
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psi = 0.929*[# 1]+0.023*[# 3]+0.023*[# 4]+0.023*[# 6]
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|psi|^2 = 0.998
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==== e( 2) = 12.30461 eV ====
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psi = 0.309*[# 3]+0.309*[# 4]+0.309*[# 6]+0.069*[# 1]
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|psi|^2 = 0.995
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==== e( 3) = 12.90746 eV ====
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psi = 0.244*[# 3]+0.244*[# 4]+0.244*[# 6]+0.135*[# 2]+0.135*[# 5]
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|psi|^2 = 1.000
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==== e( 4) = 12.90746 eV ====
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psi = 0.244*[# 3]+0.244*[# 4]+0.244*[# 6]+0.135*[# 2]+0.135*[# 5]
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|psi|^2 = 1.000
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==== e( 5) = 14.03999 eV ====
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psi = 0.365*[# 2]+0.365*[# 5]+0.090*[# 3]+0.090*[# 4]+0.090*[# 6]
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|psi|^2 = 0.999
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==== e( 6) = 14.03999 eV ====
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psi = 0.365*[# 2]+0.365*[# 5]+0.090*[# 3]+0.090*[# 4]+0.090*[# 6]
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|psi|^2 = 0.999
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==== e( 7) = 30.62605 eV ====
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psi = 0.001*[# 3]+0.001*[# 4]+0.001*[# 6]
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|psi|^2 = 0.005
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==== e( 8) = 40.07421 eV ====
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psi =
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|psi|^2 = 0.000
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k = -0.3333333333 0.3333333333 -0.3333333333
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==== e( 1) = 9.31012 eV ====
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psi = 0.667*[# 1]+0.110*[# 3]+0.110*[# 4]+0.110*[# 6]
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|psi|^2 = 0.997
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==== e( 2) = 12.69820 eV ====
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psi = 0.315*[# 1]+0.218*[# 3]+0.218*[# 4]+0.218*[# 6]
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|psi|^2 = 0.969
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==== e( 3) = 12.81354 eV ====
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psi = 0.231*[# 2]+0.231*[# 5]+0.179*[# 3]+0.179*[# 4]+0.179*[# 6]
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|psi|^2 = 1.000
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==== e( 4) = 12.81354 eV ====
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psi = 0.231*[# 2]+0.231*[# 5]+0.179*[# 3]+0.179*[# 4]+0.179*[# 6]
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|psi|^2 = 1.000
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==== e( 5) = 14.33706 eV ====
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psi = 0.269*[# 2]+0.269*[# 5]+0.154*[# 3]+0.154*[# 4]+0.154*[# 6]
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|psi|^2 = 0.999
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==== e( 6) = 14.33706 eV ====
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psi = 0.269*[# 2]+0.269*[# 5]+0.154*[# 3]+0.154*[# 4]+0.154*[# 6]
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|psi|^2 = 0.999
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==== e( 7) = 26.52775 eV ====
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psi = 0.014*[# 1]+0.005*[# 3]+0.005*[# 4]+0.005*[# 6]
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|psi|^2 = 0.030
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==== e( 8) = 39.22314 eV ====
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psi =
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|psi|^2 = 0.000
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k = -0.4166666667 0.4166666667 -0.4166666667
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==== e( 1) = 9.89580 eV ====
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psi = 0.303*[# 1]+0.231*[# 3]+0.231*[# 4]+0.231*[# 6]
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|psi|^2 = 0.997
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==== e( 2) = 12.70285 eV ====
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psi = 0.275*[# 2]+0.275*[# 5]+0.150*[# 3]+0.150*[# 4]+0.150*[# 6]
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|psi|^2 = 1.000
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==== e( 3) = 12.70285 eV ====
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psi = 0.275*[# 2]+0.275*[# 5]+0.150*[# 3]+0.150*[# 4]+0.150*[# 6]
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|psi|^2 = 1.000
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==== e( 4) = 13.98016 eV ====
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psi = 0.495*[# 1]+0.079*[# 3]+0.079*[# 4]+0.079*[# 6]
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|psi|^2 = 0.731
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==== e( 5) = 14.61461 eV ====
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psi = 0.225*[# 2]+0.225*[# 5]+0.183*[# 3]+0.183*[# 4]+0.183*[# 6]
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|psi|^2 = 0.999
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==== e( 6) = 14.61461 eV ====
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psi = 0.225*[# 2]+0.225*[# 5]+0.183*[# 3]+0.183*[# 4]+0.183*[# 6]
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|psi|^2 = 0.999
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==== e( 7) = 23.13194 eV ====
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psi = 0.186*[# 1]+0.023*[# 3]+0.023*[# 4]+0.023*[# 6]
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|psi|^2 = 0.256
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==== e( 8) = 38.56749 eV ====
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psi =
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|psi|^2 = 0.000
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k = 0.5000000000 -0.5000000000 0.5000000000
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==== e( 1) = 10.01085 eV ====
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psi = 0.272*[# 3]+0.272*[# 4]+0.272*[# 6]+0.181*[# 1]
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|psi|^2 = 0.998
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==== e( 2) = 12.65796 eV ====
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psi = 0.287*[# 2]+0.287*[# 5]+0.142*[# 3]+0.142*[# 4]+0.142*[# 6]
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|psi|^2 = 1.000
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==== e( 3) = 12.65796 eV ====
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psi = 0.287*[# 2]+0.287*[# 5]+0.142*[# 3]+0.142*[# 4]+0.142*[# 6]
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|psi|^2 = 1.000
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==== e( 4) = 14.72473 eV ====
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psi = 0.213*[# 2]+0.213*[# 5]+0.191*[# 3]+0.191*[# 4]+0.191*[# 6]
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|psi|^2 = 0.999
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==== e( 5) = 14.72473 eV ====
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psi = 0.213*[# 2]+0.213*[# 5]+0.191*[# 3]+0.191*[# 4]+0.191*[# 6]
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|psi|^2 = 0.999
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==== e( 6) = 14.96508 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 7) = 21.52029 eV ====
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psi = 0.783*[# 1]+0.061*[# 3]+0.061*[# 4]+0.061*[# 6]
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|psi|^2 = 0.966
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==== e( 8) = 38.32684 eV ====
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psi =
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|psi|^2 = 0.000
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k = 0.0000000000 0.1666666667 0.0000000000
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==== e( 1) = 6.13132 eV ====
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psi = 0.998*[# 1]
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|psi|^2 = 0.999
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==== e( 2) = 12.51428 eV ====
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psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
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|psi|^2 = 1.000
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==== e( 3) = 12.77356 eV ====
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psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
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|psi|^2 = 1.000
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==== e( 4) = 12.77356 eV ====
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psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
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|psi|^2 = 1.000
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==== e( 5) = 13.82349 eV ====
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psi = 0.499*[# 2]+0.499*[# 5]
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|psi|^2 = 1.000
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==== e( 6) = 14.00944 eV ====
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psi = 0.500*[# 2]+0.500*[# 5]
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|psi|^2 = 0.999
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==== e( 7) = 39.31512 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 8) = 42.08332 eV ====
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psi =
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|psi|^2 = 0.000
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k = -0.0833333333 0.2500000000 -0.0833333333
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==== e( 1) = 6.78089 eV ====
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psi = 0.993*[# 1]+0.001*[# 2]+0.001*[# 5]+0.001*[# 3]+0.001*[# 4]
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+0.001*[# 6]
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|psi|^2 = 0.999
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==== e( 2) = 12.33813 eV ====
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psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]+0.001*[# 1]
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|psi|^2 = 0.999
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==== e( 3) = 12.91042 eV ====
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psi = 0.322*[# 3]+0.322*[# 4]+0.322*[# 6]+0.017*[# 2]+0.017*[# 5]
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+0.001*[# 1]
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|psi|^2 = 1.000
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==== e( 4) = 12.91823 eV ====
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psi = 0.324*[# 3]+0.324*[# 4]+0.324*[# 6]+0.014*[# 2]+0.014*[# 5]
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|psi|^2 = 1.000
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==== e( 5) = 13.70951 eV ====
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psi = 0.482*[# 2]+0.482*[# 5]+0.011*[# 3]+0.011*[# 4]+0.011*[# 6]
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+0.004*[# 1]
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|psi|^2 = 1.000
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==== e( 6) = 14.05590 eV ====
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psi = 0.486*[# 2]+0.486*[# 5]+0.009*[# 3]+0.009*[# 4]+0.009*[# 6]
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|psi|^2 = 0.999
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==== e( 7) = 36.73259 eV ====
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psi =
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|psi|^2 = 0.001
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==== e( 8) = 40.05065 eV ====
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psi =
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|psi|^2 = 0.000
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k = -0.1666666667 0.3333333333 -0.1666666667
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==== e( 1) = 7.88936 eV ====
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psi = 0.955*[# 1]+0.012*[# 3]+0.012*[# 4]+0.012*[# 6]+0.004*[# 2]
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+0.004*[# 5]
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|psi|^2 = 0.998
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==== e( 2) = 12.16680 eV ====
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psi = 0.325*[# 3]+0.325*[# 4]+0.325*[# 6]+0.021*[# 1]
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|psi|^2 = 0.998
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==== e( 3) = 12.94423 eV ====
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psi = 0.232*[# 3]+0.232*[# 4]+0.232*[# 6]+0.151*[# 2]+0.151*[# 5]
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+0.002*[# 1]
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|psi|^2 = 1.000
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==== e( 4) = 13.01577 eV ====
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psi = 0.274*[# 3]+0.274*[# 4]+0.274*[# 6]+0.089*[# 2]+0.089*[# 5]
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|psi|^2 = 1.000
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==== e( 5) = 13.81349 eV ====
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psi = 0.343*[# 2]+0.343*[# 5]+0.097*[# 3]+0.097*[# 4]+0.097*[# 6]
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+0.020*[# 1]
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|psi|^2 = 0.999
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==== e( 6) = 14.17842 eV ====
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psi = 0.410*[# 2]+0.410*[# 5]+0.059*[# 3]+0.059*[# 4]+0.059*[# 6]
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|psi|^2 = 0.999
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==== e( 7) = 32.26813 eV ====
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psi =
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|psi|^2 = 0.003
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==== e( 8) = 39.33053 eV ====
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psi =
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|psi|^2 = 0.000
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k = -0.2500000000 0.4166666667 -0.2500000000
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==== e( 1) = 9.15881 eV ====
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psi = 0.774*[# 1]+0.068*[# 3]+0.068*[# 4]+0.068*[# 6]+0.009*[# 2]
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+0.009*[# 5]
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|psi|^2 = 0.997
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==== e( 2) = 12.25291 eV ====
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psi = 0.274*[# 3]+0.274*[# 4]+0.274*[# 6]+0.137*[# 1]+0.015*[# 2]
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+0.015*[# 5]
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|psi|^2 = 0.988
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==== e( 3) = 12.78865 eV ====
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psi = 0.259*[# 2]+0.259*[# 5]+0.161*[# 3]+0.161*[# 4]+0.161*[# 6]
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|psi|^2 = 1.000
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==== e( 4) = 12.97069 eV ====
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psi = 0.205*[# 3]+0.205*[# 4]+0.205*[# 6]+0.193*[# 2]+0.193*[# 5]
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|psi|^2 = 1.000
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==== e( 5) = 14.27695 eV ====
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psi = 0.217*[# 2]+0.217*[# 5]+0.161*[# 3]+0.161*[# 4]+0.161*[# 6]
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+0.079*[# 1]
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|psi|^2 = 0.996
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==== e( 6) = 14.42575 eV ====
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psi = 0.307*[# 2]+0.307*[# 5]+0.128*[# 3]+0.128*[# 4]+0.128*[# 6]
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|psi|^2 = 0.999
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==== e( 7) = 28.01187 eV ====
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psi = 0.006*[# 1]+0.003*[# 3]+0.003*[# 4]+0.003*[# 6]
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|psi|^2 = 0.015
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==== e( 8) = 38.56749 eV ====
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psi =
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|psi|^2 = 0.000
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k = -0.3333333333 0.5000000000 -0.3333333333
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==== e( 1) = 9.95735 eV ====
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psi = 0.387*[# 1]+0.199*[# 3]+0.199*[# 4]+0.199*[# 6]+0.007*[# 2]
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+0.007*[# 5]
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|psi|^2 = 0.996
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==== e( 2) = 12.60838 eV ====
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psi = 0.338*[# 2]+0.338*[# 5]+0.102*[# 3]+0.102*[# 4]+0.102*[# 6]
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+0.012*[# 1]
|
|
|psi|^2 = 0.994
|
|
==== e( 3) = 12.85957 eV ====
|
|
psi = 0.258*[# 2]+0.258*[# 5]+0.162*[# 3]+0.162*[# 4]+0.162*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 4) = 12.96261 eV ====
|
|
psi = 0.258*[# 1]+0.212*[# 3]+0.212*[# 4]+0.212*[# 6]+0.019*[# 2]
|
|
+0.019*[# 5]
|
|
|psi|^2 = 0.934
|
|
==== e( 5) = 14.66048 eV ====
|
|
psi = 0.242*[# 2]+0.242*[# 5]+0.172*[# 3]+0.172*[# 4]+0.172*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 15.05708 eV ====
|
|
psi = 0.246*[# 1]+0.140*[# 3]+0.140*[# 4]+0.140*[# 6]+0.136*[# 2]
|
|
+0.136*[# 5]
|
|
|psi|^2 = 0.939
|
|
==== e( 7) = 24.28997 eV ====
|
|
psi = 0.084*[# 1]+0.013*[# 3]+0.013*[# 4]+0.013*[# 6]
|
|
|psi|^2 = 0.124
|
|
==== e( 8) = 37.80601 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
|
|
k = 0.5833333333 -0.4166666667 0.5833333333
|
|
==== e( 1) = 10.16782 eV ====
|
|
psi = 0.270*[# 3]+0.270*[# 4]+0.270*[# 6]+0.184*[# 1]
|
|
|psi|^2 = 0.997
|
|
==== e( 2) = 12.53325 eV ====
|
|
psi = 0.330*[# 2]+0.330*[# 5]+0.111*[# 3]+0.111*[# 4]+0.111*[# 6]
|
|
|psi|^2 = 0.993
|
|
==== e( 3) = 12.77995 eV ====
|
|
psi = 0.288*[# 2]+0.288*[# 5]+0.141*[# 3]+0.141*[# 4]+0.141*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 4) = 13.64298 eV ====
|
|
psi = 0.181*[# 3]+0.181*[# 4]+0.181*[# 6]+0.105*[# 2]+0.105*[# 5]
|
|
+0.036*[# 1]
|
|
|psi|^2 = 0.790
|
|
==== e( 5) = 14.73197 eV ====
|
|
psi = 0.211*[# 2]+0.211*[# 5]+0.192*[# 3]+0.192*[# 4]+0.192*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 16.10501 eV ====
|
|
psi = 0.097*[# 1]+0.063*[# 2]+0.063*[# 5]+0.054*[# 3]+0.054*[# 4]
|
|
+0.054*[# 6]
|
|
|psi|^2 = 0.384
|
|
==== e( 7) = 21.78576 eV ====
|
|
psi = 0.647*[# 1]+0.050*[# 3]+0.050*[# 4]+0.050*[# 6]
|
|
|psi|^2 = 0.797
|
|
==== e( 8) = 37.14410 eV ====
|
|
psi =
|
|
|psi|^2 = 0.001
|
|
|
|
k = 0.5000000000 -0.3333333333 0.5000000000
|
|
==== e( 1) = 10.13924 eV ====
|
|
psi = 0.258*[# 3]+0.258*[# 4]+0.258*[# 6]+0.223*[# 1]
|
|
|psi|^2 = 0.997
|
|
==== e( 2) = 12.56690 eV ====
|
|
psi = 0.311*[# 2]+0.311*[# 5]+0.124*[# 3]+0.124*[# 4]+0.124*[# 6]
|
|
+0.002*[# 1]
|
|
|psi|^2 = 0.996
|
|
==== e( 3) = 12.78210 eV ====
|
|
psi = 0.295*[# 2]+0.295*[# 5]+0.137*[# 3]+0.137*[# 4]+0.137*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 4) = 13.55044 eV ====
|
|
psi = 0.166*[# 3]+0.166*[# 4]+0.166*[# 6]+0.125*[# 1]+0.100*[# 2]
|
|
+0.100*[# 5]
|
|
|psi|^2 = 0.821
|
|
==== e( 5) = 14.58104 eV ====
|
|
psi = 0.205*[# 2]+0.205*[# 5]+0.197*[# 3]+0.197*[# 4]+0.197*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 15.86396 eV ====
|
|
psi = 0.241*[# 1]+0.088*[# 2]+0.088*[# 5]+0.084*[# 3]+0.084*[# 4]
|
|
+0.084*[# 6]
|
|
|psi|^2 = 0.671
|
|
==== e( 7) = 22.39309 eV ====
|
|
psi = 0.382*[# 1]+0.035*[# 3]+0.035*[# 4]+0.035*[# 6]
|
|
|psi|^2 = 0.486
|
|
==== e( 8) = 36.69570 eV ====
|
|
psi = 0.002*[# 1]
|
|
|psi|^2 = 0.003
|
|
|
|
k = 0.4166666667 -0.2500000000 0.4166666667
|
|
==== e( 1) = 9.78254 eV ====
|
|
psi = 0.517*[# 1]+0.157*[# 3]+0.157*[# 4]+0.157*[# 6]+0.004*[# 2]
|
|
+0.004*[# 5]
|
|
|psi|^2 = 0.996
|
|
==== e( 2) = 12.68548 eV ====
|
|
psi = 0.219*[# 3]+0.219*[# 4]+0.219*[# 6]+0.156*[# 2]+0.156*[# 5]
|
|
+0.029*[# 1]
|
|
|psi|^2 = 0.996
|
|
==== e( 3) = 12.72830 eV ====
|
|
psi = 0.254*[# 1]+0.148*[# 2]+0.148*[# 5]+0.136*[# 3]+0.136*[# 4]
|
|
+0.136*[# 6]
|
|
|psi|^2 = 0.958
|
|
==== e( 4) = 12.87062 eV ====
|
|
psi = 0.274*[# 2]+0.274*[# 5]+0.151*[# 3]+0.151*[# 4]+0.151*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 5) = 14.25247 eV ====
|
|
psi = 0.226*[# 2]+0.226*[# 5]+0.183*[# 3]+0.183*[# 4]+0.183*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 15.02054 eV ====
|
|
psi = 0.192*[# 2]+0.192*[# 5]+0.155*[# 1]+0.147*[# 3]+0.147*[# 4]
|
|
+0.147*[# 6]
|
|
|psi|^2 = 0.980
|
|
==== e( 7) = 25.45637 eV ====
|
|
psi = 0.036*[# 1]+0.008*[# 3]+0.008*[# 4]+0.008*[# 6]
|
|
|psi|^2 = 0.060
|
|
==== e( 8) = 36.58317 eV ====
|
|
psi =
|
|
|psi|^2 = 0.001
|
|
|
|
k = 0.3333333333 -0.1666666667 0.3333333333
|
|
==== e( 1) = 8.75774 eV ====
|
|
psi = 0.866*[# 1]+0.041*[# 3]+0.041*[# 4]+0.041*[# 6]+0.004*[# 2]
|
|
+0.004*[# 5]
|
|
|psi|^2 = 0.998
|
|
==== e( 2) = 12.20926 eV ====
|
|
psi = 0.303*[# 3]+0.303*[# 4]+0.303*[# 6]+0.079*[# 1]+0.002*[# 2]
|
|
+0.002*[# 5]
|
|
|psi|^2 = 0.993
|
|
==== e( 3) = 12.84948 eV ====
|
|
psi = 0.206*[# 2]+0.206*[# 5]+0.193*[# 3]+0.193*[# 4]+0.193*[# 6]
|
|
+0.008*[# 1]
|
|
|psi|^2 = 0.999
|
|
==== e( 4) = 12.99403 eV ====
|
|
psi = 0.207*[# 3]+0.207*[# 4]+0.207*[# 6]+0.190*[# 2]+0.190*[# 5]
|
|
|psi|^2 = 1.000
|
|
==== e( 5) = 13.88135 eV ====
|
|
psi = 0.310*[# 2]+0.310*[# 5]+0.127*[# 3]+0.127*[# 4]+0.127*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 14.50001 eV ====
|
|
psi = 0.288*[# 2]+0.288*[# 5]+0.127*[# 3]+0.127*[# 4]+0.127*[# 6]
|
|
+0.042*[# 1]
|
|
|psi|^2 = 0.998
|
|
==== e( 7) = 29.39309 eV ====
|
|
psi = 0.002*[# 1]+0.002*[# 3]+0.002*[# 4]+0.002*[# 6]
|
|
|psi|^2 = 0.008
|
|
==== e( 8) = 36.85996 eV ====
|
|
psi =
|
|
|psi|^2 = 0.001
|
|
|
|
k = 0.2500000000 -0.0833333333 0.2500000000
|
|
==== e( 1) = 7.48140 eV ====
|
|
psi = 0.976*[# 1]+0.007*[# 3]+0.007*[# 4]+0.007*[# 6]+0.001*[# 2]
|
|
+0.001*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 2) = 12.25106 eV ====
|
|
psi = 0.330*[# 3]+0.330*[# 4]+0.330*[# 6]+0.008*[# 1]
|
|
|psi|^2 = 0.998
|
|
==== e( 3) = 12.92131 eV ====
|
|
psi = 0.267*[# 3]+0.267*[# 4]+0.267*[# 6]+0.096*[# 2]+0.096*[# 5]
|
|
+0.006*[# 1]
|
|
|psi|^2 = 1.000
|
|
==== e( 4) = 12.99014 eV ====
|
|
psi = 0.310*[# 3]+0.310*[# 4]+0.310*[# 6]+0.034*[# 2]+0.034*[# 5]
|
|
|psi|^2 = 1.000
|
|
==== e( 5) = 13.70397 eV ====
|
|
psi = 0.465*[# 2]+0.465*[# 5]+0.023*[# 3]+0.023*[# 4]+0.023*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 6) = 14.15899 eV ====
|
|
psi = 0.402*[# 2]+0.402*[# 5]+0.062*[# 3]+0.062*[# 4]+0.062*[# 6]
|
|
+0.009*[# 1]
|
|
|psi|^2 = 0.999
|
|
==== e( 7) = 33.75547 eV ====
|
|
psi =
|
|
|psi|^2 = 0.002
|
|
==== e( 8) = 37.49942 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
|
|
k = 0.1666666667 -0.0000000000 0.1666666667
|
|
==== e( 1) = 6.50574 eV ====
|
|
psi = 0.996*[# 1]
|
|
|psi|^2 = 0.999
|
|
==== e( 2) = 12.44551 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 3) = 12.82417 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 4) = 12.84150 eV ====
|
|
psi = 0.320*[# 3]+0.320*[# 4]+0.320*[# 6]+0.019*[# 2]+0.019*[# 5]
|
|
+0.002*[# 1]
|
|
|psi|^2 = 1.000
|
|
==== e( 5) = 13.79554 eV ====
|
|
psi = 0.500*[# 2]+0.500*[# 5]
|
|
|psi|^2 = 1.000
|
|
==== e( 6) = 14.00414 eV ====
|
|
psi = 0.481*[# 2]+0.481*[# 5]+0.012*[# 3]+0.012*[# 4]+0.012*[# 6]
|
|
+0.001*[# 1]
|
|
|psi|^2 = 0.999
|
|
==== e( 7) = 37.69977 eV ====
|
|
psi =
|
|
|psi|^2 = 0.001
|
|
==== e( 8) = 39.03598 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
|
|
k = 0.0000000000 0.3333333333 0.0000000000
|
|
==== e( 1) = 7.22825 eV ====
|
|
psi = 0.985*[# 1]+0.007*[# 2]+0.007*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 2) = 12.12675 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 3) = 13.10433 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 4) = 13.10433 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 5) = 13.49641 eV ====
|
|
psi = 0.493*[# 2]+0.493*[# 5]+0.014*[# 1]
|
|
|psi|^2 = 1.000
|
|
==== e( 6) = 14.15332 eV ====
|
|
psi = 0.500*[# 2]+0.500*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 7) = 38.29082 eV ====
|
|
psi =
|
|
|psi|^2 = 0.001
|
|
==== e( 8) = 38.76799 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
|
|
k = -0.0833333333 0.4166666667 -0.0833333333
|
|
==== e( 1) = 8.14074 eV ====
|
|
psi = 0.945*[# 1]+0.021*[# 2]+0.021*[# 5]+0.003*[# 3]+0.003*[# 4]
|
|
+0.003*[# 6]
|
|
|psi|^2 = 0.998
|
|
==== e( 2) = 11.89856 eV ====
|
|
psi = 0.332*[# 3]+0.332*[# 4]+0.332*[# 6]+0.001*[# 1]
|
|
|psi|^2 = 0.998
|
|
==== e( 3) = 13.07179 eV ====
|
|
psi = 0.247*[# 2]+0.247*[# 5]+0.166*[# 3]+0.166*[# 4]+0.166*[# 6]
|
|
+0.007*[# 1]
|
|
|psi|^2 = 1.000
|
|
==== e( 4) = 13.28662 eV ====
|
|
psi = 0.307*[# 3]+0.307*[# 4]+0.307*[# 6]+0.039*[# 2]+0.039*[# 5]
|
|
|psi|^2 = 1.000
|
|
==== e( 5) = 13.65540 eV ====
|
|
psi = 0.231*[# 2]+0.231*[# 5]+0.164*[# 3]+0.164*[# 4]+0.164*[# 6]
|
|
+0.045*[# 1]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 14.27329 eV ====
|
|
psi = 0.460*[# 2]+0.460*[# 5]+0.026*[# 3]+0.026*[# 4]+0.026*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 7) = 34.26754 eV ====
|
|
psi =
|
|
|psi|^2 = 0.001
|
|
==== e( 8) = 37.39602 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
|
|
k = -0.1666666667 0.5000000000 -0.1666666667
|
|
==== e( 1) = 9.31077 eV ====
|
|
psi = 0.801*[# 1]+0.051*[# 2]+0.051*[# 5]+0.031*[# 3]+0.031*[# 4]
|
|
+0.031*[# 6]
|
|
|psi|^2 = 0.997
|
|
==== e( 2) = 11.77882 eV ====
|
|
psi = 0.314*[# 3]+0.314*[# 4]+0.314*[# 6]+0.027*[# 1]+0.014*[# 2]
|
|
+0.014*[# 5]
|
|
|psi|^2 = 0.996
|
|
==== e( 3) = 12.78060 eV ====
|
|
psi = 0.285*[# 2]+0.285*[# 5]+0.137*[# 3]+0.137*[# 4]+0.137*[# 6]
|
|
+0.018*[# 1]
|
|
|psi|^2 = 0.999
|
|
==== e( 4) = 13.31774 eV ====
|
|
psi = 0.233*[# 3]+0.233*[# 4]+0.233*[# 6]+0.150*[# 2]+0.150*[# 5]
|
|
|psi|^2 = 1.000
|
|
==== e( 5) = 14.35307 eV ====
|
|
psi = 0.183*[# 3]+0.183*[# 4]+0.183*[# 6]+0.150*[# 2]+0.150*[# 5]
|
|
+0.148*[# 1]
|
|
|psi|^2 = 0.995
|
|
==== e( 6) = 14.49199 eV ====
|
|
psi = 0.349*[# 2]+0.349*[# 5]+0.100*[# 3]+0.100*[# 4]+0.100*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 7) = 29.89771 eV ====
|
|
psi = 0.002*[# 1]+0.001*[# 3]+0.001*[# 4]+0.001*[# 6]
|
|
|psi|^2 = 0.007
|
|
==== e( 8) = 36.58748 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
|
|
k = -0.2500000000 0.5833333333 -0.2500000000
|
|
==== e( 1) = 10.23360 eV ====
|
|
psi = 0.445*[# 1]+0.142*[# 3]+0.142*[# 4]+0.142*[# 6]+0.062*[# 2]
|
|
+0.062*[# 5]
|
|
|psi|^2 = 0.994
|
|
==== e( 2) = 11.96176 eV ====
|
|
psi = 0.183*[# 3]+0.183*[# 4]+0.183*[# 6]+0.170*[# 2]+0.170*[# 5]
|
|
+0.089*[# 1]
|
|
|psi|^2 = 0.979
|
|
==== e( 3) = 12.58540 eV ====
|
|
psi = 0.202*[# 3]+0.202*[# 4]+0.202*[# 6]+0.167*[# 2]+0.167*[# 5]
|
|
+0.057*[# 1]
|
|
|psi|^2 = 0.997
|
|
==== e( 4) = 13.22861 eV ====
|
|
psi = 0.240*[# 2]+0.240*[# 5]+0.173*[# 3]+0.173*[# 4]+0.173*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 5) = 14.70441 eV ====
|
|
psi = 0.259*[# 2]+0.259*[# 5]+0.160*[# 3]+0.160*[# 4]+0.160*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 15.50660 eV ====
|
|
psi = 0.358*[# 1]+0.133*[# 3]+0.133*[# 4]+0.133*[# 6]+0.100*[# 2]
|
|
+0.100*[# 5]
|
|
|psi|^2 = 0.956
|
|
==== e( 7) = 25.91744 eV ====
|
|
psi = 0.038*[# 1]+0.006*[# 3]+0.006*[# 4]+0.006*[# 6]
|
|
|psi|^2 = 0.056
|
|
==== e( 8) = 35.44350 eV ====
|
|
psi = 0.002*[# 1]
|
|
|psi|^2 = 0.003
|
|
|
|
k = 0.6666666667 -0.3333333333 0.6666666667
|
|
==== e( 1) = 10.55833 eV ====
|
|
psi = 0.258*[# 3]+0.258*[# 4]+0.258*[# 6]+0.180*[# 1]+0.020*[# 2]
|
|
+0.020*[# 5]
|
|
|psi|^2 = 0.996
|
|
==== e( 2) = 12.13944 eV ====
|
|
psi = 0.431*[# 2]+0.431*[# 5]+0.033*[# 3]+0.033*[# 4]+0.033*[# 6]
|
|
+0.008*[# 1]
|
|
|psi|^2 = 0.969
|
|
==== e( 3) = 12.78889 eV ====
|
|
psi = 0.291*[# 3]+0.291*[# 4]+0.291*[# 6]+0.066*[# 1]+0.002*[# 2]
|
|
+0.002*[# 5]
|
|
|psi|^2 = 0.943
|
|
==== e( 4) = 13.12615 eV ====
|
|
psi = 0.292*[# 2]+0.292*[# 5]+0.138*[# 3]+0.138*[# 4]+0.138*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 5) = 14.75207 eV ====
|
|
psi = 0.207*[# 2]+0.207*[# 5]+0.195*[# 3]+0.195*[# 4]+0.195*[# 6]
|
|
|psi|^2 = 0.998
|
|
==== e( 6) = 17.15006 eV ====
|
|
psi = 0.318*[# 1]+0.056*[# 3]+0.056*[# 4]+0.056*[# 6]+0.046*[# 2]
|
|
+0.046*[# 5]
|
|
|psi|^2 = 0.578
|
|
==== e( 7) = 22.68603 eV ====
|
|
psi = 0.384*[# 1]+0.028*[# 3]+0.028*[# 4]+0.028*[# 6]
|
|
|psi|^2 = 0.467
|
|
==== e( 8) = 34.03700 eV ====
|
|
psi = 0.012*[# 1]
|
|
|psi|^2 = 0.013
|
|
|
|
k = 0.5833333333 -0.2500000000 0.5833333333
|
|
==== e( 1) = 10.61708 eV ====
|
|
psi = 0.281*[# 3]+0.281*[# 4]+0.281*[# 6]+0.153*[# 1]
|
|
|psi|^2 = 0.996
|
|
==== e( 2) = 12.19996 eV ====
|
|
psi = 0.419*[# 2]+0.419*[# 5]+0.045*[# 3]+0.045*[# 4]+0.045*[# 6]
|
|
+0.004*[# 1]
|
|
|psi|^2 = 0.978
|
|
==== e( 3) = 12.89964 eV ====
|
|
psi = 0.267*[# 3]+0.267*[# 4]+0.267*[# 6]+0.046*[# 2]+0.046*[# 5]
|
|
+0.010*[# 1]
|
|
|psi|^2 = 0.903
|
|
==== e( 4) = 13.07976 eV ====
|
|
psi = 0.322*[# 2]+0.322*[# 5]+0.119*[# 3]+0.119*[# 4]+0.119*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 5) = 14.57153 eV ====
|
|
psi = 0.214*[# 3]+0.214*[# 4]+0.214*[# 6]+0.178*[# 2]+0.178*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 17.69566 eV ====
|
|
psi = 0.146*[# 1]+0.034*[# 2]+0.034*[# 5]+0.033*[# 3]+0.033*[# 4]
|
|
+0.033*[# 6]
|
|
|psi|^2 = 0.311
|
|
==== e( 7) = 22.00850 eV ====
|
|
psi = 0.629*[# 1]+0.040*[# 3]+0.040*[# 4]+0.040*[# 6]
|
|
|psi|^2 = 0.750
|
|
==== e( 8) = 33.01381 eV ====
|
|
psi = 0.021*[# 1]
|
|
|psi|^2 = 0.022
|
|
|
|
k = 0.5000000000 -0.1666666667 0.5000000000
|
|
==== e( 1) = 10.47627 eV ====
|
|
psi = 0.344*[# 1]+0.210*[# 3]+0.210*[# 4]+0.210*[# 6]+0.009*[# 2]
|
|
+0.009*[# 5]
|
|
|psi|^2 = 0.993
|
|
==== e( 2) = 12.37245 eV ====
|
|
psi = 0.382*[# 2]+0.382*[# 5]+0.067*[# 3]+0.067*[# 4]+0.067*[# 6]
|
|
+0.024*[# 1]
|
|
|psi|^2 = 0.989
|
|
==== e( 3) = 12.46248 eV ====
|
|
psi = 0.273*[# 3]+0.273*[# 4]+0.273*[# 6]+0.115*[# 1]+0.016*[# 2]
|
|
+0.016*[# 5]
|
|
|psi|^2 = 0.965
|
|
==== e( 4) = 13.12040 eV ====
|
|
psi = 0.334*[# 2]+0.334*[# 5]+0.111*[# 3]+0.111*[# 4]+0.111*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 5) = 14.20361 eV ====
|
|
psi = 0.222*[# 3]+0.222*[# 4]+0.222*[# 6]+0.166*[# 2]+0.166*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 16.33099 eV ====
|
|
psi = 0.409*[# 1]+0.105*[# 3]+0.105*[# 4]+0.105*[# 6]+0.093*[# 2]
|
|
+0.093*[# 5]
|
|
|psi|^2 = 0.911
|
|
==== e( 7) = 24.77219 eV ====
|
|
psi = 0.084*[# 1]+0.010*[# 3]+0.010*[# 4]+0.010*[# 6]
|
|
|psi|^2 = 0.114
|
|
==== e( 8) = 32.48765 eV ====
|
|
psi = 0.010*[# 1]
|
|
|psi|^2 = 0.012
|
|
|
|
k = 0.4166666667 -0.0833333333 0.4166666667
|
|
==== e( 1) = 9.74953 eV ====
|
|
psi = 0.740*[# 1]+0.074*[# 3]+0.074*[# 4]+0.074*[# 6]+0.016*[# 2]
|
|
+0.016*[# 5]
|
|
|psi|^2 = 0.995
|
|
==== e( 2) = 12.01949 eV ====
|
|
psi = 0.314*[# 3]+0.314*[# 4]+0.314*[# 6]+0.040*[# 1]+0.005*[# 2]
|
|
+0.005*[# 5]
|
|
|psi|^2 = 0.993
|
|
==== e( 3) = 12.62398 eV ====
|
|
psi = 0.293*[# 2]+0.293*[# 5]+0.132*[# 3]+0.132*[# 4]+0.132*[# 6]
|
|
+0.015*[# 1]
|
|
|psi|^2 = 0.997
|
|
==== e( 4) = 13.24421 eV ====
|
|
psi = 0.305*[# 2]+0.305*[# 5]+0.130*[# 3]+0.130*[# 4]+0.130*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 5) = 13.75666 eV ====
|
|
psi = 0.203*[# 3]+0.203*[# 4]+0.203*[# 6]+0.195*[# 2]+0.195*[# 5]
|
|
|psi|^2 = 1.000
|
|
==== e( 6) = 15.28516 eV ====
|
|
psi = 0.191*[# 1]+0.186*[# 2]+0.186*[# 5]+0.143*[# 3]+0.143*[# 4]
|
|
+0.143*[# 6]
|
|
|psi|^2 = 0.991
|
|
==== e( 7) = 28.56253 eV ====
|
|
psi = 0.006*[# 1]+0.002*[# 3]+0.002*[# 4]+0.002*[# 6]
|
|
|psi|^2 = 0.013
|
|
==== e( 8) = 32.48505 eV ====
|
|
psi = 0.003*[# 1]
|
|
|psi|^2 = 0.005
|
|
|
|
k = 0.3333333333 0.0000000000 0.3333333333
|
|
==== e( 1) = 8.53674 eV ====
|
|
psi = 0.927*[# 1]+0.019*[# 3]+0.019*[# 4]+0.019*[# 6]+0.007*[# 2]
|
|
+0.007*[# 5]
|
|
|psi|^2 = 0.998
|
|
==== e( 2) = 12.04853 eV ====
|
|
psi = 0.332*[# 3]+0.332*[# 4]+0.332*[# 6]
|
|
|psi|^2 = 0.997
|
|
==== e( 3) = 12.84562 eV ====
|
|
psi = 0.205*[# 2]+0.205*[# 5]+0.192*[# 3]+0.192*[# 4]+0.192*[# 6]
|
|
+0.012*[# 1]
|
|
|psi|^2 = 0.999
|
|
==== e( 4) = 13.26502 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 5) = 13.50871 eV ====
|
|
psi = 0.500*[# 2]+0.500*[# 5]
|
|
|psi|^2 = 1.000
|
|
==== e( 6) = 14.60380 eV ====
|
|
psi = 0.288*[# 2]+0.288*[# 5]+0.121*[# 3]+0.121*[# 4]+0.121*[# 6]
|
|
+0.058*[# 1]
|
|
|psi|^2 = 0.998
|
|
==== e( 7) = 32.51640 eV ====
|
|
psi =
|
|
|psi|^2 = 0.003
|
|
==== e( 8) = 33.28452 eV ====
|
|
psi =
|
|
|psi|^2 = 0.002
|
|
|
|
k = 0.0000000000 0.5000000000 0.0000000000
|
|
==== e( 1) = 8.78201 eV ====
|
|
psi = 0.868*[# 1]+0.065*[# 2]+0.065*[# 5]
|
|
|psi|^2 = 0.997
|
|
==== e( 2) = 11.61996 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.998
|
|
==== e( 3) = 13.28481 eV ====
|
|
psi = 0.435*[# 2]+0.435*[# 5]+0.128*[# 1]
|
|
|psi|^2 = 0.998
|
|
==== e( 4) = 13.61003 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 13.61003 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 14.35277 eV ====
|
|
psi = 0.499*[# 2]+0.499*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 7) = 35.68775 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 8) = 35.68775 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
|
|
k = -0.0833333333 0.5833333333 -0.0833333333
|
|
==== e( 1) = 9.63189 eV ====
|
|
psi = 0.677*[# 1]+0.150*[# 2]+0.150*[# 5]+0.006*[# 3]+0.006*[# 4]
|
|
+0.006*[# 6]
|
|
|psi|^2 = 0.996
|
|
==== e( 2) = 11.40886 eV ====
|
|
psi = 0.331*[# 3]+0.331*[# 4]+0.331*[# 6]+0.002*[# 2]+0.002*[# 5]
|
|
+0.001*[# 1]
|
|
|psi|^2 = 0.997
|
|
==== e( 3) = 13.11738 eV ====
|
|
psi = 0.250*[# 2]+0.250*[# 5]+0.146*[# 1]+0.117*[# 3]+0.117*[# 4]
|
|
+0.117*[# 6]
|
|
|psi|^2 = 0.997
|
|
==== e( 4) = 13.77952 eV ====
|
|
psi = 0.275*[# 3]+0.275*[# 4]+0.275*[# 6]+0.087*[# 2]+0.087*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 14.32750 eV ====
|
|
psi = 0.211*[# 3]+0.211*[# 4]+0.211*[# 6]+0.167*[# 1]+0.097*[# 2]
|
|
+0.097*[# 5]
|
|
|psi|^2 = 0.995
|
|
==== e( 6) = 14.52247 eV ====
|
|
psi = 0.413*[# 2]+0.413*[# 5]+0.058*[# 3]+0.058*[# 4]+0.058*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 7) = 32.02356 eV ====
|
|
psi =
|
|
|psi|^2 = 0.003
|
|
==== e( 8) = 34.50981 eV ====
|
|
psi =
|
|
|psi|^2 = 0.002
|
|
|
|
k = -0.1666666667 0.6666666667 -0.1666666667
|
|
==== e( 1) = 10.38743 eV ====
|
|
psi = 0.378*[# 1]+0.238*[# 2]+0.238*[# 5]+0.046*[# 3]+0.046*[# 4]
|
|
+0.046*[# 6]
|
|
|psi|^2 = 0.994
|
|
==== e( 2) = 11.36369 eV ====
|
|
psi = 0.294*[# 3]+0.294*[# 4]+0.294*[# 6]+0.048*[# 2]+0.048*[# 5]
|
|
+0.014*[# 1]
|
|
|psi|^2 = 0.993
|
|
==== e( 3) = 12.88090 eV ====
|
|
psi = 0.198*[# 3]+0.198*[# 4]+0.198*[# 6]+0.138*[# 1]+0.132*[# 2]
|
|
+0.132*[# 5]
|
|
|psi|^2 = 0.995
|
|
==== e( 4) = 13.74220 eV ====
|
|
psi = 0.219*[# 2]+0.219*[# 5]+0.187*[# 3]+0.187*[# 4]+0.187*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 14.73259 eV ====
|
|
psi = 0.280*[# 2]+0.280*[# 5]+0.146*[# 3]+0.146*[# 4]+0.146*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 15.73023 eV ====
|
|
psi = 0.432*[# 1]+0.125*[# 3]+0.125*[# 4]+0.125*[# 6]+0.080*[# 2]
|
|
+0.080*[# 5]
|
|
|psi|^2 = 0.967
|
|
==== e( 7) = 27.98890 eV ====
|
|
psi = 0.016*[# 1]+0.002*[# 3]+0.002*[# 4]+0.002*[# 6]
|
|
|psi|^2 = 0.023
|
|
==== e( 8) = 32.48045 eV ====
|
|
psi = 0.008*[# 1]+0.002*[# 2]+0.002*[# 5]
|
|
|psi|^2 = 0.012
|
|
|
|
k = 0.7500000000 -0.2500000000 0.7500000000
|
|
==== e( 1) = 10.81394 eV ====
|
|
psi = 0.171*[# 3]+0.171*[# 4]+0.171*[# 6]+0.170*[# 2]+0.170*[# 5]
|
|
+0.142*[# 1]
|
|
|psi|^2 = 0.994
|
|
==== e( 2) = 11.51403 eV ====
|
|
psi = 0.256*[# 2]+0.256*[# 5]+0.151*[# 3]+0.151*[# 4]+0.151*[# 6]
|
|
+0.011*[# 1]
|
|
|psi|^2 = 0.977
|
|
==== e( 3) = 12.72320 eV ====
|
|
psi = 0.276*[# 3]+0.276*[# 4]+0.276*[# 6]+0.089*[# 1]+0.034*[# 2]
|
|
+0.034*[# 5]
|
|
|psi|^2 = 0.984
|
|
==== e( 4) = 13.63337 eV ====
|
|
psi = 0.302*[# 2]+0.302*[# 5]+0.132*[# 3]+0.132*[# 4]+0.132*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 14.78049 eV ====
|
|
psi = 0.201*[# 3]+0.201*[# 4]+0.201*[# 6]+0.198*[# 2]+0.198*[# 5]
|
|
|psi|^2 = 0.998
|
|
==== e( 6) = 17.77887 eV ====
|
|
psi = 0.499*[# 1]+0.057*[# 3]+0.057*[# 4]+0.057*[# 6]+0.038*[# 2]
|
|
+0.038*[# 5]
|
|
|psi|^2 = 0.748
|
|
==== e( 7) = 24.35468 eV ====
|
|
psi = 0.179*[# 1]+0.010*[# 3]+0.010*[# 4]+0.010*[# 6]
|
|
|psi|^2 = 0.210
|
|
==== e( 8) = 30.77521 eV ====
|
|
psi = 0.043*[# 1]+0.002*[# 2]+0.002*[# 5]
|
|
|psi|^2 = 0.049
|
|
|
|
k = 0.6666666667 -0.1666666667 0.6666666667
|
|
==== e( 1) = 11.04788 eV ====
|
|
psi = 0.277*[# 3]+0.277*[# 4]+0.277*[# 6]+0.084*[# 1]+0.041*[# 2]
|
|
+0.041*[# 5]
|
|
|psi|^2 = 0.996
|
|
==== e( 2) = 11.68835 eV ====
|
|
psi = 0.443*[# 2]+0.443*[# 5]+0.026*[# 3]+0.026*[# 4]+0.026*[# 6]
|
|
+0.002*[# 1]
|
|
|psi|^2 = 0.967
|
|
==== e( 3) = 12.59012 eV ====
|
|
psi = 0.319*[# 3]+0.319*[# 4]+0.319*[# 6]+0.008*[# 1]
|
|
|psi|^2 = 0.966
|
|
==== e( 4) = 13.53700 eV ====
|
|
psi = 0.362*[# 2]+0.362*[# 5]+0.092*[# 3]+0.092*[# 4]+0.092*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 14.59366 eV ====
|
|
psi = 0.241*[# 3]+0.241*[# 4]+0.241*[# 6]+0.138*[# 2]+0.138*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 19.66447 eV ====
|
|
psi = 0.014*[# 2]+0.014*[# 5]+0.011*[# 3]+0.011*[# 4]+0.011*[# 6]
|
|
+0.003*[# 1]
|
|
|psi|^2 = 0.062
|
|
==== e( 7) = 22.04788 eV ====
|
|
psi = 0.753*[# 1]+0.032*[# 3]+0.032*[# 4]+0.032*[# 6]
|
|
|psi|^2 = 0.851
|
|
==== e( 8) = 29.50559 eV ====
|
|
psi = 0.099*[# 1]+0.002*[# 2]+0.002*[# 5]
|
|
|psi|^2 = 0.106
|
|
|
|
k = 0.5833333333 -0.0833333333 0.5833333333
|
|
==== e( 1) = 11.14206 eV ====
|
|
psi = 0.267*[# 3]+0.267*[# 4]+0.267*[# 6]+0.183*[# 1]+0.003*[# 2]
|
|
+0.003*[# 5]
|
|
|psi|^2 = 0.989
|
|
==== e( 2) = 11.92137 eV ====
|
|
psi = 0.462*[# 2]+0.462*[# 5]+0.018*[# 1]+0.013*[# 3]+0.013*[# 4]
|
|
+0.013*[# 6]
|
|
|psi|^2 = 0.981
|
|
==== e( 3) = 12.26289 eV ====
|
|
psi = 0.319*[# 3]+0.319*[# 4]+0.319*[# 6]+0.015*[# 1]+0.003*[# 2]
|
|
+0.003*[# 5]
|
|
|psi|^2 = 0.978
|
|
==== e( 4) = 13.48921 eV ====
|
|
psi = 0.425*[# 2]+0.425*[# 5]+0.050*[# 3]+0.050*[# 4]+0.050*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 5) = 14.22889 eV ====
|
|
psi = 0.283*[# 3]+0.283*[# 4]+0.283*[# 6]+0.074*[# 2]+0.074*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 18.12781 eV ====
|
|
psi = 0.552*[# 1]+0.056*[# 3]+0.056*[# 4]+0.056*[# 6]+0.031*[# 2]
|
|
+0.031*[# 5]
|
|
|psi|^2 = 0.782
|
|
==== e( 7) = 24.35201 eV ====
|
|
psi = 0.122*[# 1]+0.009*[# 3]+0.009*[# 4]+0.009*[# 6]
|
|
|psi|^2 = 0.149
|
|
==== e( 8) = 28.77553 eV ====
|
|
psi = 0.082*[# 1]+0.002*[# 3]+0.002*[# 4]+0.002*[# 6]
|
|
|psi|^2 = 0.089
|
|
|
|
k = 0.5000000000 0.0000000000 0.5000000000
|
|
==== e( 1) = 10.74812 eV ====
|
|
psi = 0.498*[# 1]+0.144*[# 3]+0.144*[# 4]+0.144*[# 6]+0.029*[# 2]
|
|
+0.029*[# 5]
|
|
|psi|^2 = 0.988
|
|
==== e( 2) = 11.94595 eV ====
|
|
psi = 0.331*[# 3]+0.331*[# 4]+0.331*[# 6]
|
|
|psi|^2 = 0.992
|
|
==== e( 3) = 12.27175 eV ====
|
|
psi = 0.376*[# 2]+0.376*[# 5]+0.075*[# 3]+0.075*[# 4]+0.075*[# 6]
|
|
+0.017*[# 1]
|
|
|psi|^2 = 0.993
|
|
==== e( 4) = 13.46140 eV ====
|
|
psi = 0.500*[# 2]+0.500*[# 5]
|
|
|psi|^2 = 1.000
|
|
==== e( 5) = 13.84298 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 16.44537 eV ====
|
|
psi = 0.433*[# 1]+0.112*[# 3]+0.112*[# 4]+0.112*[# 6]+0.095*[# 2]
|
|
+0.095*[# 5]
|
|
|psi|^2 = 0.959
|
|
==== e( 7) = 27.57724 eV ====
|
|
psi = 0.002*[# 3]+0.002*[# 4]+0.002*[# 6]
|
|
|psi|^2 = 0.007
|
|
==== e( 8) = 29.01867 eV ====
|
|
psi = 0.040*[# 1]+0.002*[# 3]+0.002*[# 4]+0.002*[# 6]
|
|
|psi|^2 = 0.047
|
|
|
|
k = 0.0000000000 0.6666666667 0.0000000000
|
|
==== e( 1) = 9.96479 eV ====
|
|
psi = 0.439*[# 1]+0.279*[# 2]+0.279*[# 5]
|
|
|psi|^2 = 0.996
|
|
==== e( 2) = 11.13523 eV ====
|
|
psi = 0.332*[# 3]+0.332*[# 4]+0.332*[# 6]
|
|
|psi|^2 = 0.997
|
|
==== e( 3) = 14.06406 eV ====
|
|
psi = 0.544*[# 1]+0.219*[# 2]+0.219*[# 5]
|
|
|psi|^2 = 0.982
|
|
==== e( 4) = 14.19506 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 14.19506 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 14.55565 eV ====
|
|
psi = 0.499*[# 2]+0.499*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 7) = 31.88496 eV ====
|
|
psi = 0.004*[# 1]+0.002*[# 2]+0.002*[# 5]
|
|
|psi|^2 = 0.008
|
|
==== e( 8) = 33.17351 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
|
|
k = -0.0833333333 0.7500000000 -0.0833333333
|
|
==== e( 1) = 10.27035 eV ====
|
|
psi = 0.377*[# 2]+0.377*[# 5]+0.231*[# 1]+0.003*[# 3]+0.003*[# 4]
|
|
+0.003*[# 6]
|
|
|psi|^2 = 0.995
|
|
==== e( 2) = 10.99972 eV ====
|
|
psi = 0.330*[# 3]+0.330*[# 4]+0.330*[# 6]+0.002*[# 2]+0.002*[# 5]
|
|
|psi|^2 = 0.996
|
|
==== e( 3) = 13.84867 eV ====
|
|
psi = 0.245*[# 3]+0.245*[# 4]+0.245*[# 6]+0.165*[# 1]+0.044*[# 2]
|
|
+0.044*[# 5]
|
|
|psi|^2 = 0.987
|
|
==== e( 4) = 14.28324 eV ====
|
|
psi = 0.208*[# 3]+0.208*[# 4]+0.208*[# 6]+0.188*[# 2]+0.188*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 14.73416 eV ====
|
|
psi = 0.311*[# 2]+0.311*[# 5]+0.125*[# 3]+0.125*[# 4]+0.125*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 15.78003 eV ====
|
|
psi = 0.543*[# 1]+0.086*[# 3]+0.086*[# 4]+0.086*[# 6]+0.071*[# 2]
|
|
+0.071*[# 5]
|
|
|psi|^2 = 0.945
|
|
==== e( 7) = 29.60510 eV ====
|
|
psi = 0.015*[# 1]+0.004*[# 2]+0.004*[# 5]
|
|
|psi|^2 = 0.023
|
|
==== e( 8) = 30.44666 eV ====
|
|
psi = 0.020*[# 1]
|
|
|psi|^2 = 0.024
|
|
|
|
k = 0.8333333333 -0.1666666667 0.8333333333
|
|
==== e( 1) = 10.57748 eV ====
|
|
psi = 0.405*[# 2]+0.405*[# 5]+0.100*[# 1]+0.027*[# 3]+0.027*[# 4]
|
|
+0.027*[# 6]
|
|
|psi|^2 = 0.993
|
|
==== e( 2) = 11.04819 eV ====
|
|
psi = 0.305*[# 3]+0.305*[# 4]+0.305*[# 6]+0.039*[# 2]+0.039*[# 5]
|
|
|psi|^2 = 0.992
|
|
==== e( 3) = 13.45492 eV ====
|
|
psi = 0.286*[# 3]+0.286*[# 4]+0.286*[# 6]+0.085*[# 1]+0.016*[# 2]
|
|
+0.016*[# 5]
|
|
|psi|^2 = 0.976
|
|
==== e( 4) = 14.18867 eV ====
|
|
psi = 0.326*[# 2]+0.326*[# 5]+0.116*[# 3]+0.116*[# 4]+0.116*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 14.81147 eV ====
|
|
psi = 0.217*[# 3]+0.217*[# 4]+0.217*[# 6]+0.174*[# 2]+0.174*[# 5]
|
|
|psi|^2 = 0.998
|
|
==== e( 6) = 18.01189 eV ====
|
|
psi = 0.544*[# 1]+0.044*[# 3]+0.044*[# 4]+0.044*[# 6]+0.031*[# 2]
|
|
+0.031*[# 5]
|
|
|psi|^2 = 0.739
|
|
==== e( 7) = 26.61763 eV ====
|
|
psi = 0.038*[# 1]+0.002*[# 3]+0.002*[# 4]+0.002*[# 6]
|
|
|psi|^2 = 0.045
|
|
==== e( 8) = 28.04474 eV ====
|
|
psi = 0.177*[# 1]+0.008*[# 2]+0.008*[# 5]
|
|
|psi|^2 = 0.196
|
|
|
|
k = 0.7500000000 -0.0833333333 0.7500000000
|
|
==== e( 1) = 10.91384 eV ====
|
|
psi = 0.328*[# 2]+0.328*[# 5]+0.100*[# 3]+0.100*[# 4]+0.100*[# 6]
|
|
+0.040*[# 1]
|
|
|psi|^2 = 0.994
|
|
==== e( 2) = 11.25049 eV ====
|
|
psi = 0.225*[# 3]+0.225*[# 4]+0.225*[# 6]+0.153*[# 2]+0.153*[# 5]
|
|
+0.001*[# 1]
|
|
|psi|^2 = 0.982
|
|
==== e( 3) = 12.98655 eV ====
|
|
psi = 0.317*[# 3]+0.317*[# 4]+0.317*[# 6]+0.015*[# 1]+0.002*[# 2]
|
|
+0.002*[# 5]
|
|
|psi|^2 = 0.970
|
|
==== e( 4) = 14.04581 eV ====
|
|
psi = 0.430*[# 2]+0.430*[# 5]+0.047*[# 3]+0.047*[# 4]+0.047*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 14.65271 eV ====
|
|
psi = 0.286*[# 3]+0.286*[# 4]+0.286*[# 6]+0.070*[# 2]+0.070*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 20.62420 eV ====
|
|
psi = 0.142*[# 1]+0.015*[# 3]+0.015*[# 4]+0.015*[# 6]+0.007*[# 2]
|
|
+0.007*[# 5]
|
|
|psi|^2 = 0.201
|
|
==== e( 7) = 23.35450 eV ====
|
|
psi = 0.310*[# 1]+0.009*[# 3]+0.009*[# 4]+0.009*[# 6]
|
|
|psi|^2 = 0.336
|
|
==== e( 8) = 26.78778 eV ====
|
|
psi = 0.415*[# 1]+0.009*[# 2]+0.009*[# 5]+0.002*[# 3]+0.002*[# 4]
|
|
+0.002*[# 6]
|
|
|psi|^2 = 0.439
|
|
|
|
k = 0.6666666667 0.0000000000 0.6666666667
|
|
==== e( 1) = 11.25485 eV ====
|
|
psi = 0.250*[# 3]+0.250*[# 4]+0.250*[# 6]+0.098*[# 2]+0.098*[# 5]
|
|
+0.051*[# 1]
|
|
|psi|^2 = 0.997
|
|
==== e( 2) = 11.52118 eV ====
|
|
psi = 0.392*[# 2]+0.392*[# 5]+0.057*[# 3]+0.057*[# 4]+0.057*[# 6]
|
|
+0.017*[# 1]
|
|
|psi|^2 = 0.972
|
|
==== e( 3) = 12.48476 eV ====
|
|
psi = 0.327*[# 3]+0.327*[# 4]+0.327*[# 6]
|
|
|psi|^2 = 0.980
|
|
==== e( 4) = 13.83341 eV ====
|
|
psi = 0.500*[# 2]+0.500*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 14.38699 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 20.41222 eV ====
|
|
psi = 0.488*[# 1]+0.022*[# 3]+0.022*[# 4]+0.022*[# 6]+0.006*[# 2]
|
|
+0.006*[# 5]
|
|
|psi|^2 = 0.566
|
|
==== e( 7) = 23.29576 eV ====
|
|
psi = 0.007*[# 3]+0.007*[# 4]+0.007*[# 6]
|
|
|psi|^2 = 0.020
|
|
==== e( 8) = 26.57337 eV ====
|
|
psi = 0.390*[# 1]+0.005*[# 2]+0.005*[# 5]+0.004*[# 3]+0.004*[# 4]
|
|
+0.004*[# 6]
|
|
|psi|^2 = 0.410
|
|
|
|
k = 0.0000000000 0.8333333333 0.0000000000
|
|
==== e( 1) = 10.18499 eV ====
|
|
psi = 0.431*[# 2]+0.431*[# 5]+0.134*[# 1]
|
|
|psi|^2 = 0.996
|
|
==== e( 2) = 10.79369 eV ====
|
|
psi = 0.332*[# 3]+0.332*[# 4]+0.332*[# 6]
|
|
|psi|^2 = 0.996
|
|
==== e( 3) = 14.69084 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 4) = 14.69084 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 14.70642 eV ====
|
|
psi = 0.499*[# 2]+0.499*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 16.27152 eV ====
|
|
psi = 0.687*[# 1]+0.057*[# 2]+0.057*[# 5]
|
|
|psi|^2 = 0.802
|
|
==== e( 7) = 27.50865 eV ====
|
|
psi = 0.120*[# 1]+0.011*[# 2]+0.011*[# 5]
|
|
|psi|^2 = 0.143
|
|
==== e( 8) = 31.49117 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
|
|
k = 0.9166666667 -0.0833333333 0.9166666667
|
|
==== e( 1) = 10.27077 eV ====
|
|
psi = 0.457*[# 2]+0.457*[# 5]+0.078*[# 1]+0.001*[# 3]+0.001*[# 4]
|
|
+0.001*[# 6]
|
|
|psi|^2 = 0.995
|
|
==== e( 2) = 10.77019 eV ====
|
|
psi = 0.331*[# 3]+0.331*[# 4]+0.331*[# 6]+0.001*[# 2]+0.001*[# 5]
|
|
|psi|^2 = 0.995
|
|
==== e( 3) = 14.41175 eV ====
|
|
psi = 0.314*[# 3]+0.314*[# 4]+0.314*[# 6]+0.022*[# 1]+0.002*[# 2]
|
|
+0.002*[# 5]
|
|
|psi|^2 = 0.969
|
|
==== e( 4) = 14.62424 eV ====
|
|
psi = 0.415*[# 2]+0.415*[# 5]+0.057*[# 3]+0.057*[# 4]+0.057*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 14.84590 eV ====
|
|
psi = 0.276*[# 3]+0.276*[# 4]+0.276*[# 6]+0.085*[# 2]+0.085*[# 5]
|
|
|psi|^2 = 0.998
|
|
==== e( 6) = 17.96852 eV ====
|
|
psi = 0.330*[# 1]+0.018*[# 3]+0.018*[# 4]+0.018*[# 6]+0.016*[# 2]
|
|
+0.016*[# 5]
|
|
|psi|^2 = 0.417
|
|
==== e( 7) = 25.96502 eV ====
|
|
psi = 0.411*[# 1]+0.022*[# 2]+0.022*[# 5]
|
|
|psi|^2 = 0.456
|
|
==== e( 8) = 29.34343 eV ====
|
|
psi = 0.054*[# 1]
|
|
|psi|^2 = 0.057
|
|
|
|
k = 0.8333333333 0.0000000000 0.8333333333
|
|
==== e( 1) = 10.53480 eV ====
|
|
psi = 0.452*[# 2]+0.452*[# 5]+0.046*[# 1]+0.015*[# 3]+0.015*[# 4]
|
|
+0.015*[# 6]
|
|
|psi|^2 = 0.993
|
|
==== e( 2) = 10.93775 eV ====
|
|
psi = 0.316*[# 3]+0.316*[# 4]+0.316*[# 6]+0.023*[# 2]+0.023*[# 5]
|
|
|psi|^2 = 0.992
|
|
==== e( 3) = 13.73262 eV ====
|
|
psi = 0.318*[# 3]+0.318*[# 4]+0.318*[# 6]
|
|
|psi|^2 = 0.954
|
|
==== e( 4) = 14.44202 eV ====
|
|
psi = 0.499*[# 2]+0.499*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 14.75997 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.998
|
|
==== e( 6) = 19.78274 eV ====
|
|
psi = 0.015*[# 3]+0.015*[# 4]+0.015*[# 6]
|
|
|psi|^2 = 0.045
|
|
==== e( 7) = 25.26865 eV ====
|
|
psi = 0.322*[# 1]+0.019*[# 2]+0.019*[# 5]
|
|
|psi|^2 = 0.359
|
|
==== e( 8) = 26.42295 eV ====
|
|
psi = 0.517*[# 1]+0.006*[# 2]+0.006*[# 5]+0.002*[# 3]+0.002*[# 4]
|
|
+0.002*[# 6]
|
|
|psi|^2 = 0.538
|
|
|
|
k = 0.0000000000 -1.0000000000 0.0000000000
|
|
==== e( 1) = 10.15564 eV ====
|
|
psi = 0.463*[# 2]+0.463*[# 5]+0.071*[# 1]
|
|
|psi|^2 = 0.996
|
|
==== e( 2) = 10.67155 eV ====
|
|
psi = 0.332*[# 3]+0.332*[# 4]+0.332*[# 6]
|
|
|psi|^2 = 0.996
|
|
==== e( 3) = 14.76209 eV ====
|
|
psi = 0.499*[# 2]+0.499*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 4) = 14.89061 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.998
|
|
==== e( 5) = 14.89061 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.998
|
|
==== e( 6) = 17.87019 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 7) = 25.25360 eV ====
|
|
psi = 0.765*[# 1]+0.036*[# 2]+0.036*[# 5]
|
|
|psi|^2 = 0.837
|
|
==== e( 8) = 30.89077 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
|
|
k = -0.1666666667 0.3333333333 0.0000000000
|
|
==== e( 1) = 7.57233 eV ====
|
|
psi = 0.975*[# 1]+0.006*[# 2]+0.006*[# 5]+0.004*[# 3]+0.004*[# 4]
|
|
+0.004*[# 6]
|
|
|psi|^2 = 0.998
|
|
==== e( 2) = 12.12928 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 3) = 12.97898 eV ====
|
|
psi = 0.252*[# 3]+0.252*[# 4]+0.252*[# 6]+0.121*[# 2]+0.121*[# 5]
|
|
+0.002*[# 1]
|
|
|psi|^2 = 1.000
|
|
==== e( 4) = 13.11794 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 5) = 13.60703 eV ====
|
|
psi = 0.444*[# 2]+0.444*[# 5]+0.033*[# 3]+0.033*[# 4]+0.033*[# 6]
|
|
+0.015*[# 1]
|
|
|psi|^2 = 1.000
|
|
==== e( 6) = 14.20640 eV ====
|
|
psi = 0.429*[# 2]+0.429*[# 5]+0.045*[# 3]+0.045*[# 4]+0.045*[# 6]
|
|
+0.007*[# 1]
|
|
|psi|^2 = 0.999
|
|
==== e( 7) = 35.32042 eV ====
|
|
psi =
|
|
|psi|^2 = 0.001
|
|
==== e( 8) = 36.08935 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
|
|
k = -0.2500000000 0.4166666667 -0.0833333333
|
|
==== e( 1) = 8.74127 eV ====
|
|
psi = 0.898*[# 1]+0.022*[# 3]+0.022*[# 4]+0.022*[# 6]+0.017*[# 2]
|
|
+0.017*[# 5]
|
|
|psi|^2 = 0.998
|
|
==== e( 2) = 11.96814 eV ====
|
|
psi = 0.326*[# 3]+0.326*[# 4]+0.326*[# 6]+0.014*[# 1]+0.002*[# 2]
|
|
+0.002*[# 5]
|
|
|psi|^2 = 0.997
|
|
==== e( 3) = 12.82455 eV ====
|
|
psi = 0.251*[# 2]+0.251*[# 5]+0.165*[# 3]+0.165*[# 4]+0.165*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 4) = 13.24244 eV ====
|
|
psi = 0.252*[# 3]+0.252*[# 4]+0.252*[# 6]+0.120*[# 2]+0.120*[# 5]
|
|
+0.003*[# 1]
|
|
|psi|^2 = 1.000
|
|
==== e( 5) = 13.77368 eV ====
|
|
psi = 0.314*[# 2]+0.314*[# 5]+0.114*[# 3]+0.114*[# 4]+0.114*[# 6]
|
|
+0.029*[# 1]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 14.56538 eV ====
|
|
psi = 0.295*[# 2]+0.295*[# 5]+0.119*[# 3]+0.119*[# 4]+0.119*[# 6]
|
|
+0.051*[# 1]
|
|
|psi|^2 = 0.998
|
|
==== e( 7) = 31.17129 eV ====
|
|
psi = 0.001*[# 3]+0.001*[# 4]+0.001*[# 6]
|
|
|psi|^2 = 0.004
|
|
==== e( 8) = 34.96720 eV ====
|
|
psi =
|
|
|psi|^2 = 0.001
|
|
|
|
k = -0.3333333333 0.5000000000 -0.1666666667
|
|
==== e( 1) = 9.87944 eV ====
|
|
psi = 0.621*[# 1]+0.106*[# 3]+0.106*[# 4]+0.106*[# 6]+0.028*[# 2]
|
|
+0.028*[# 5]
|
|
|psi|^2 = 0.995
|
|
==== e( 2) = 12.10538 eV ====
|
|
psi = 0.257*[# 3]+0.257*[# 4]+0.257*[# 6]+0.115*[# 1]+0.050*[# 2]
|
|
+0.050*[# 5]
|
|
|psi|^2 = 0.985
|
|
==== e( 3) = 12.58720 eV ====
|
|
psi = 0.275*[# 2]+0.275*[# 5]+0.149*[# 3]+0.149*[# 4]+0.149*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 4) = 13.15645 eV ====
|
|
psi = 0.244*[# 2]+0.244*[# 5]+0.168*[# 3]+0.168*[# 4]+0.168*[# 6]
|
|
+0.007*[# 1]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 14.21405 eV ====
|
|
psi = 0.230*[# 2]+0.230*[# 5]+0.171*[# 3]+0.171*[# 4]+0.171*[# 6]
|
|
+0.025*[# 1]
|
|
|psi|^2 = 0.997
|
|
==== e( 6) = 15.21022 eV ====
|
|
psi = 0.207*[# 1]+0.172*[# 2]+0.172*[# 5]+0.145*[# 3]+0.145*[# 4]
|
|
+0.145*[# 6]
|
|
|psi|^2 = 0.985
|
|
==== e( 7) = 27.04312 eV ====
|
|
psi = 0.015*[# 1]+0.004*[# 3]+0.004*[# 4]+0.004*[# 6]
|
|
|psi|^2 = 0.028
|
|
==== e( 8) = 34.60275 eV ====
|
|
psi = 0.001*[# 1]
|
|
|psi|^2 = 0.002
|
|
|
|
k = 0.5833333333 -0.4166666667 0.7500000000
|
|
==== e( 1) = 10.39500 eV ====
|
|
psi = 0.260*[# 1]+0.237*[# 3]+0.237*[# 4]+0.237*[# 6]+0.012*[# 2]
|
|
+0.012*[# 5]
|
|
|psi|^2 = 0.995
|
|
==== e( 2) = 12.34233 eV ====
|
|
psi = 0.402*[# 2]+0.402*[# 5]+0.054*[# 3]+0.054*[# 4]+0.054*[# 6]
|
|
+0.017*[# 1]
|
|
|psi|^2 = 0.982
|
|
==== e( 3) = 12.74876 eV ====
|
|
psi = 0.262*[# 3]+0.262*[# 4]+0.262*[# 6]+0.106*[# 1]+0.027*[# 2]
|
|
+0.027*[# 5]
|
|
|psi|^2 = 0.946
|
|
==== e( 4) = 13.05364 eV ====
|
|
psi = 0.279*[# 2]+0.279*[# 5]+0.142*[# 3]+0.142*[# 4]+0.142*[# 6]
|
|
+0.013*[# 1]
|
|
|psi|^2 = 0.995
|
|
==== e( 5) = 14.56096 eV ====
|
|
psi = 0.203*[# 2]+0.203*[# 5]+0.196*[# 3]+0.196*[# 4]+0.196*[# 6]
|
|
+0.003*[# 1]
|
|
|psi|^2 = 0.996
|
|
==== e( 6) = 16.36430 eV ====
|
|
psi = 0.387*[# 1]+0.090*[# 3]+0.090*[# 4]+0.090*[# 6]+0.077*[# 2]
|
|
+0.077*[# 5]
|
|
|psi|^2 = 0.810
|
|
==== e( 7) = 23.51607 eV ====
|
|
psi = 0.189*[# 1]+0.018*[# 3]+0.018*[# 4]+0.018*[# 6]
|
|
|psi|^2 = 0.244
|
|
==== e( 8) = 34.68449 eV ====
|
|
psi = 0.003*[# 1]
|
|
|psi|^2 = 0.004
|
|
|
|
k = 0.5000000000 -0.3333333333 0.6666666667
|
|
==== e( 1) = 10.48416 eV ====
|
|
psi = 0.281*[# 3]+0.281*[# 4]+0.281*[# 6]+0.152*[# 1]
|
|
|psi|^2 = 0.997
|
|
==== e( 2) = 12.28160 eV ====
|
|
psi = 0.400*[# 2]+0.400*[# 5]+0.060*[# 3]+0.060*[# 4]+0.060*[# 6]
|
|
|psi|^2 = 0.980
|
|
==== e( 3) = 12.99080 eV ====
|
|
psi = 0.308*[# 2]+0.308*[# 5]+0.128*[# 3]+0.128*[# 4]+0.128*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 4) = 13.08578 eV ====
|
|
psi = 0.248*[# 3]+0.248*[# 4]+0.248*[# 6]+0.062*[# 2]+0.062*[# 5]
|
|
|psi|^2 = 0.869
|
|
==== e( 5) = 14.67189 eV ====
|
|
psi = 0.205*[# 3]+0.205*[# 4]+0.205*[# 6]+0.191*[# 2]+0.191*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 17.40523 eV ====
|
|
psi = 0.037*[# 2]+0.037*[# 5]+0.025*[# 3]+0.025*[# 4]+0.025*[# 6]
|
|
|psi|^2 = 0.149
|
|
==== e( 7) = 21.66859 eV ====
|
|
psi = 0.795*[# 1]+0.051*[# 3]+0.051*[# 4]+0.051*[# 6]
|
|
|psi|^2 = 0.950
|
|
==== e( 8) = 34.92903 eV ====
|
|
psi =
|
|
|psi|^2 = 0.001
|
|
|
|
k = -0.1666666667 0.5000000000 0.0000000000
|
|
==== e( 1) = 9.07615 eV ====
|
|
psi = 0.848*[# 1]+0.060*[# 2]+0.060*[# 5]+0.010*[# 3]+0.010*[# 4]
|
|
+0.010*[# 6]
|
|
|psi|^2 = 0.997
|
|
==== e( 2) = 11.67654 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.998
|
|
==== e( 3) = 12.88619 eV ====
|
|
psi = 0.291*[# 2]+0.291*[# 5]+0.130*[# 3]+0.130*[# 4]+0.130*[# 6]
|
|
+0.027*[# 1]
|
|
|psi|^2 = 0.999
|
|
==== e( 4) = 13.61130 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 13.84063 eV ====
|
|
psi = 0.326*[# 2]+0.326*[# 5]+0.090*[# 3]+0.090*[# 4]+0.090*[# 6]
|
|
+0.076*[# 1]
|
|
|psi|^2 = 0.998
|
|
==== e( 6) = 14.55951 eV ====
|
|
psi = 0.322*[# 2]+0.322*[# 5]+0.103*[# 3]+0.103*[# 4]+0.103*[# 6]
|
|
+0.045*[# 1]
|
|
|psi|^2 = 0.998
|
|
==== e( 7) = 33.03574 eV ====
|
|
psi =
|
|
|psi|^2 = 0.002
|
|
==== e( 8) = 33.55171 eV ====
|
|
psi =
|
|
|psi|^2 = 0.002
|
|
|
|
k = -0.2500000000 0.5833333333 -0.0833333333
|
|
==== e( 1) = 10.10095 eV ====
|
|
psi = 0.610*[# 1]+0.126*[# 2]+0.126*[# 5]+0.044*[# 3]+0.044*[# 4]
|
|
+0.044*[# 6]
|
|
|psi|^2 = 0.994
|
|
==== e( 2) = 11.58949 eV ====
|
|
psi = 0.314*[# 3]+0.314*[# 4]+0.314*[# 6]+0.019*[# 2]+0.019*[# 5]
|
|
+0.015*[# 1]
|
|
|psi|^2 = 0.995
|
|
==== e( 3) = 12.60288 eV ====
|
|
psi = 0.246*[# 2]+0.246*[# 5]+0.154*[# 3]+0.154*[# 4]+0.154*[# 6]
|
|
+0.044*[# 1]
|
|
|psi|^2 = 0.999
|
|
==== e( 4) = 13.64673 eV ====
|
|
psi = 0.197*[# 3]+0.197*[# 4]+0.197*[# 6]+0.196*[# 2]+0.196*[# 5]
|
|
+0.014*[# 1]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 14.27543 eV ====
|
|
psi = 0.265*[# 2]+0.265*[# 5]+0.142*[# 3]+0.142*[# 4]+0.142*[# 6]
|
|
+0.040*[# 1]
|
|
|psi|^2 = 0.997
|
|
==== e( 6) = 15.32299 eV ====
|
|
psi = 0.258*[# 1]+0.146*[# 2]+0.146*[# 5]+0.146*[# 3]+0.146*[# 4]
|
|
+0.146*[# 6]
|
|
|psi|^2 = 0.988
|
|
==== e( 7) = 29.03224 eV ====
|
|
psi = 0.006*[# 1]+0.002*[# 3]+0.002*[# 4]+0.002*[# 6]
|
|
|psi|^2 = 0.012
|
|
==== e( 8) = 32.78629 eV ====
|
|
psi = 0.002*[# 1]
|
|
|psi|^2 = 0.003
|
|
|
|
k = 0.6666666667 -0.3333333333 0.8333333333
|
|
==== e( 1) = 10.73428 eV ====
|
|
psi = 0.262*[# 1]+0.168*[# 3]+0.168*[# 4]+0.168*[# 6]+0.113*[# 2]
|
|
+0.113*[# 5]
|
|
|psi|^2 = 0.992
|
|
==== e( 2) = 11.74912 eV ====
|
|
psi = 0.235*[# 2]+0.235*[# 5]+0.158*[# 3]+0.158*[# 4]+0.158*[# 6]
|
|
+0.035*[# 1]
|
|
|psi|^2 = 0.979
|
|
==== e( 3) = 12.44488 eV ====
|
|
psi = 0.242*[# 3]+0.242*[# 4]+0.242*[# 6]+0.098*[# 2]+0.098*[# 5]
|
|
+0.071*[# 1]
|
|
|psi|^2 = 0.994
|
|
==== e( 4) = 13.52098 eV ====
|
|
psi = 0.287*[# 2]+0.287*[# 5]+0.138*[# 3]+0.138*[# 4]+0.138*[# 6]
|
|
+0.008*[# 1]
|
|
|psi|^2 = 0.998
|
|
==== e( 5) = 14.60496 eV ====
|
|
psi = 0.203*[# 2]+0.203*[# 5]+0.196*[# 3]+0.196*[# 4]+0.196*[# 6]
|
|
+0.003*[# 1]
|
|
|psi|^2 = 0.997
|
|
==== e( 6) = 16.80203 eV ====
|
|
psi = 0.498*[# 1]+0.088*[# 3]+0.088*[# 4]+0.088*[# 6]+0.063*[# 2]
|
|
+0.063*[# 5]
|
|
|psi|^2 = 0.888
|
|
==== e( 7) = 25.21170 eV ====
|
|
psi = 0.085*[# 1]+0.008*[# 3]+0.008*[# 4]+0.008*[# 6]
|
|
|psi|^2 = 0.108
|
|
==== e( 8) = 32.61802 eV ====
|
|
psi =
|
|
|psi|^2 = 0.002
|
|
|
|
k = 0.5833333333 -0.2500000000 0.7500000000
|
|
==== e( 1) = 10.93961 eV ====
|
|
psi = 0.277*[# 3]+0.277*[# 4]+0.277*[# 6]+0.116*[# 1]+0.024*[# 2]
|
|
+0.024*[# 5]
|
|
|psi|^2 = 0.995
|
|
==== e( 2) = 11.83562 eV ====
|
|
psi = 0.453*[# 2]+0.453*[# 5]+0.020*[# 3]+0.020*[# 4]+0.020*[# 6]
|
|
|psi|^2 = 0.969
|
|
==== e( 3) = 12.56465 eV ====
|
|
psi = 0.311*[# 3]+0.311*[# 4]+0.311*[# 6]+0.019*[# 1]+0.003*[# 2]
|
|
+0.003*[# 5]
|
|
|psi|^2 = 0.957
|
|
==== e( 4) = 13.40072 eV ====
|
|
psi = 0.337*[# 2]+0.337*[# 5]+0.108*[# 3]+0.108*[# 4]+0.108*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 14.65854 eV ====
|
|
psi = 0.227*[# 3]+0.227*[# 4]+0.227*[# 6]+0.158*[# 2]+0.158*[# 5]
|
|
|psi|^2 = 0.998
|
|
==== e( 6) = 18.72333 eV ====
|
|
psi = 0.151*[# 1]+0.024*[# 3]+0.024*[# 4]+0.024*[# 6]+0.023*[# 2]
|
|
+0.023*[# 5]
|
|
|psi|^2 = 0.268
|
|
==== e( 7) = 22.26749 eV ====
|
|
psi = 0.623*[# 1]+0.031*[# 3]+0.031*[# 4]+0.031*[# 6]
|
|
|psi|^2 = 0.718
|
|
==== e( 8) = 31.79548 eV ====
|
|
psi = 0.026*[# 1]
|
|
|psi|^2 = 0.029
|
|
|
|
k = 0.5000000000 -0.1666666667 0.6666666667
|
|
==== e( 1) = 10.97945 eV ====
|
|
psi = 0.275*[# 3]+0.275*[# 4]+0.275*[# 6]+0.152*[# 1]+0.008*[# 2]
|
|
+0.008*[# 5]
|
|
|psi|^2 = 0.993
|
|
==== e( 2) = 11.92682 eV ====
|
|
psi = 0.459*[# 2]+0.459*[# 5]+0.017*[# 3]+0.017*[# 4]+0.017*[# 6]
|
|
+0.008*[# 1]
|
|
|psi|^2 = 0.977
|
|
==== e( 3) = 12.44673 eV ====
|
|
psi = 0.308*[# 3]+0.308*[# 4]+0.308*[# 6]+0.023*[# 1]+0.007*[# 2]
|
|
+0.007*[# 5]
|
|
|psi|^2 = 0.961
|
|
==== e( 4) = 13.38541 eV ====
|
|
psi = 0.358*[# 2]+0.358*[# 5]+0.094*[# 3]+0.094*[# 4]+0.094*[# 6]
|
|
+0.001*[# 1]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 14.48081 eV ====
|
|
psi = 0.241*[# 3]+0.241*[# 4]+0.241*[# 6]+0.137*[# 2]+0.137*[# 5]
|
|
|psi|^2 = 0.998
|
|
==== e( 6) = 18.21712 eV ====
|
|
psi = 0.405*[# 1]+0.044*[# 3]+0.044*[# 4]+0.044*[# 6]+0.029*[# 2]
|
|
+0.029*[# 5]
|
|
|psi|^2 = 0.595
|
|
==== e( 7) = 23.08495 eV ====
|
|
psi = 0.332*[# 1]+0.020*[# 3]+0.020*[# 4]+0.020*[# 6]
|
|
|psi|^2 = 0.391
|
|
==== e( 8) = 30.90833 eV ====
|
|
psi = 0.036*[# 1]
|
|
|psi|^2 = 0.039
|
|
|
|
k = 0.4166666667 -0.0833333333 0.5833333333
|
|
==== e( 1) = 10.73821 eV ====
|
|
psi = 0.417*[# 1]+0.153*[# 3]+0.153*[# 4]+0.153*[# 6]+0.057*[# 2]
|
|
+0.057*[# 5]
|
|
|psi|^2 = 0.989
|
|
==== e( 2) = 11.94045 eV ====
|
|
psi = 0.261*[# 3]+0.261*[# 4]+0.261*[# 6]+0.076*[# 2]+0.076*[# 5]
|
|
+0.050*[# 1]
|
|
|psi|^2 = 0.984
|
|
==== e( 3) = 12.23407 eV ====
|
|
psi = 0.288*[# 2]+0.288*[# 5]+0.140*[# 3]+0.140*[# 4]+0.140*[# 6]
|
|
+0.001*[# 1]
|
|
|psi|^2 = 0.998
|
|
==== e( 4) = 13.48565 eV ====
|
|
psi = 0.362*[# 2]+0.362*[# 5]+0.088*[# 3]+0.088*[# 4]+0.088*[# 6]
|
|
+0.011*[# 1]
|
|
|psi|^2 = 0.998
|
|
==== e( 5) = 14.11348 eV ====
|
|
psi = 0.245*[# 3]+0.245*[# 4]+0.245*[# 6]+0.129*[# 2]+0.129*[# 5]
|
|
+0.004*[# 1]
|
|
|psi|^2 = 0.998
|
|
==== e( 6) = 16.49158 eV ====
|
|
psi = 0.451*[# 1]+0.107*[# 3]+0.107*[# 4]+0.107*[# 6]+0.087*[# 2]
|
|
+0.087*[# 5]
|
|
|psi|^2 = 0.946
|
|
==== e( 7) = 26.45564 eV ====
|
|
psi = 0.033*[# 1]+0.005*[# 3]+0.005*[# 4]+0.005*[# 6]
|
|
|psi|^2 = 0.047
|
|
==== e( 8) = 30.52655 eV ====
|
|
psi = 0.017*[# 1]+0.001*[# 3]+0.001*[# 4]+0.001*[# 6]
|
|
|psi|^2 = 0.020
|
|
|
|
k = 0.3333333333 0.0000000000 0.5000000000
|
|
==== e( 1) = 9.85216 eV ====
|
|
psi = 0.751*[# 1]+0.051*[# 3]+0.051*[# 4]+0.051*[# 6]+0.044*[# 2]
|
|
+0.044*[# 5]
|
|
|psi|^2 = 0.994
|
|
==== e( 2) = 11.81588 eV ====
|
|
psi = 0.332*[# 3]+0.332*[# 4]+0.332*[# 6]
|
|
|psi|^2 = 0.996
|
|
==== e( 3) = 12.54386 eV ====
|
|
psi = 0.305*[# 2]+0.305*[# 5]+0.129*[# 3]+0.129*[# 4]+0.129*[# 6]
|
|
|psi|^2 = 0.998
|
|
==== e( 4) = 13.62278 eV ====
|
|
psi = 0.472*[# 2]+0.472*[# 5]+0.031*[# 1]+0.008*[# 3]+0.008*[# 4]
|
|
+0.008*[# 6]
|
|
|psi|^2 = 0.998
|
|
==== e( 5) = 13.65441 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 15.31972 eV ====
|
|
psi = 0.206*[# 1]+0.178*[# 2]+0.178*[# 5]+0.144*[# 3]+0.144*[# 4]
|
|
+0.144*[# 6]
|
|
|psi|^2 = 0.992
|
|
==== e( 7) = 30.10803 eV ====
|
|
psi = 0.001*[# 3]+0.001*[# 4]+0.001*[# 6]
|
|
|psi|^2 = 0.004
|
|
==== e( 8) = 31.01888 eV ====
|
|
psi = 0.007*[# 1]
|
|
|psi|^2 = 0.010
|
|
|
|
k = -0.1666666667 0.6666666667 -0.0000000000
|
|
==== e( 1) = 10.21698 eV ====
|
|
psi = 0.418*[# 1]+0.277*[# 2]+0.277*[# 5]+0.008*[# 3]+0.008*[# 4]
|
|
+0.008*[# 6]
|
|
|psi|^2 = 0.995
|
|
==== e( 2) = 11.23645 eV ====
|
|
psi = 0.332*[# 3]+0.332*[# 4]+0.332*[# 6]
|
|
|psi|^2 = 0.996
|
|
==== e( 3) = 13.11382 eV ====
|
|
psi = 0.184*[# 3]+0.184*[# 4]+0.184*[# 6]+0.160*[# 1]+0.141*[# 2]
|
|
+0.141*[# 5]
|
|
|psi|^2 = 0.995
|
|
==== e( 4) = 14.19235 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 14.36175 eV ====
|
|
psi = 0.465*[# 2]+0.465*[# 5]+0.062*[# 1]+0.002*[# 3]+0.002*[# 4]
|
|
+0.002*[# 6]
|
|
|psi|^2 = 0.996
|
|
==== e( 6) = 15.35998 eV ====
|
|
psi = 0.336*[# 1]+0.139*[# 3]+0.139*[# 4]+0.139*[# 6]+0.115*[# 2]
|
|
+0.115*[# 5]
|
|
|psi|^2 = 0.983
|
|
==== e( 7) = 31.05700 eV ====
|
|
psi =
|
|
|psi|^2 = 0.003
|
|
==== e( 8) = 31.33796 eV ====
|
|
psi =
|
|
|psi|^2 = 0.002
|
|
|
|
k = 0.7500000000 -0.2500000000 0.9166666667
|
|
==== e( 1) = 10.67675 eV ====
|
|
psi = 0.357*[# 2]+0.357*[# 5]+0.186*[# 1]+0.031*[# 3]+0.031*[# 4]
|
|
+0.031*[# 6]
|
|
|psi|^2 = 0.991
|
|
==== e( 2) = 11.23904 eV ====
|
|
psi = 0.308*[# 3]+0.308*[# 4]+0.308*[# 6]+0.033*[# 2]+0.033*[# 5]
|
|
+0.003*[# 1]
|
|
|psi|^2 = 0.993
|
|
==== e( 3) = 12.90597 eV ====
|
|
psi = 0.245*[# 3]+0.245*[# 4]+0.245*[# 6]+0.117*[# 1]+0.069*[# 2]
|
|
+0.069*[# 5]
|
|
|psi|^2 = 0.990
|
|
==== e( 4) = 14.10528 eV ====
|
|
psi = 0.302*[# 2]+0.302*[# 5]+0.128*[# 3]+0.128*[# 4]+0.128*[# 6]
|
|
+0.010*[# 1]
|
|
|psi|^2 = 0.997
|
|
==== e( 5) = 14.63885 eV ====
|
|
psi = 0.210*[# 3]+0.210*[# 4]+0.210*[# 6]+0.183*[# 2]+0.183*[# 5]
|
|
+0.003*[# 1]
|
|
|psi|^2 = 0.998
|
|
==== e( 6) = 17.07045 eV ====
|
|
psi = 0.572*[# 1]+0.075*[# 3]+0.075*[# 4]+0.075*[# 6]+0.052*[# 2]
|
|
+0.052*[# 5]
|
|
|psi|^2 = 0.900
|
|
==== e( 7) = 27.40475 eV ====
|
|
psi = 0.031*[# 1]+0.002*[# 3]+0.002*[# 4]+0.002*[# 6]
|
|
|psi|^2 = 0.038
|
|
==== e( 8) = 30.17347 eV ====
|
|
psi = 0.025*[# 1]+0.003*[# 2]+0.003*[# 5]
|
|
|psi|^2 = 0.031
|
|
|
|
k = 0.6666666667 -0.1666666667 0.8333333333
|
|
==== e( 1) = 11.00357 eV ====
|
|
psi = 0.291*[# 2]+0.291*[# 5]+0.115*[# 3]+0.115*[# 4]+0.115*[# 6]
|
|
+0.065*[# 1]
|
|
|psi|^2 = 0.992
|
|
==== e( 2) = 11.38615 eV ====
|
|
psi = 0.210*[# 3]+0.210*[# 4]+0.210*[# 6]+0.176*[# 2]+0.176*[# 5]
|
|
|psi|^2 = 0.981
|
|
==== e( 3) = 12.66824 eV ====
|
|
psi = 0.299*[# 3]+0.299*[# 4]+0.299*[# 6]+0.048*[# 1]+0.017*[# 2]
|
|
+0.017*[# 5]
|
|
|psi|^2 = 0.980
|
|
==== e( 4) = 13.90653 eV ====
|
|
psi = 0.390*[# 2]+0.390*[# 5]+0.073*[# 3]+0.073*[# 4]+0.073*[# 6]
|
|
|psi|^2 = 0.998
|
|
==== e( 5) = 14.70512 eV ====
|
|
psi = 0.265*[# 3]+0.265*[# 4]+0.265*[# 6]+0.102*[# 2]+0.102*[# 5]
|
|
|psi|^2 = 0.998
|
|
==== e( 6) = 19.43274 eV ====
|
|
psi = 0.394*[# 1]+0.028*[# 3]+0.028*[# 4]+0.028*[# 6]+0.018*[# 2]
|
|
+0.018*[# 5]
|
|
|psi|^2 = 0.515
|
|
==== e( 7) = 23.94793 eV ====
|
|
psi = 0.276*[# 1]+0.009*[# 3]+0.009*[# 4]+0.009*[# 6]
|
|
|psi|^2 = 0.305
|
|
==== e( 8) = 28.68531 eV ====
|
|
psi = 0.132*[# 1]+0.005*[# 2]+0.005*[# 5]
|
|
|psi|^2 = 0.142
|
|
|
|
k = 0.5833333333 -0.0833333333 0.7500000000
|
|
==== e( 1) = 11.32810 eV ====
|
|
psi = 0.243*[# 3]+0.243*[# 4]+0.243*[# 6]+0.108*[# 2]+0.108*[# 5]
|
|
+0.050*[# 1]
|
|
|psi|^2 = 0.996
|
|
==== e( 2) = 11.51555 eV ====
|
|
psi = 0.383*[# 2]+0.383*[# 5]+0.063*[# 3]+0.063*[# 4]+0.063*[# 6]
|
|
+0.017*[# 1]
|
|
|psi|^2 = 0.973
|
|
==== e( 3) = 12.36554 eV ====
|
|
psi = 0.326*[# 3]+0.326*[# 4]+0.326*[# 6]
|
|
|psi|^2 = 0.978
|
|
==== e( 4) = 13.76198 eV ====
|
|
psi = 0.451*[# 2]+0.451*[# 5]+0.032*[# 3]+0.032*[# 4]+0.032*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 14.52915 eV ====
|
|
psi = 0.303*[# 3]+0.303*[# 4]+0.303*[# 6]+0.045*[# 2]+0.045*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 20.49620 eV ====
|
|
psi = 0.296*[# 1]+0.016*[# 3]+0.016*[# 4]+0.016*[# 6]+0.008*[# 2]
|
|
+0.008*[# 5]
|
|
|psi|^2 = 0.360
|
|
==== e( 7) = 22.79637 eV ====
|
|
psi = 0.344*[# 1]+0.014*[# 3]+0.014*[# 4]+0.014*[# 6]+0.001*[# 2]
|
|
+0.001*[# 5]
|
|
|psi|^2 = 0.389
|
|
==== e( 8) = 27.65737 eV ====
|
|
psi = 0.218*[# 1]+0.003*[# 2]+0.003*[# 5]+0.002*[# 3]+0.002*[# 4]
|
|
+0.002*[# 6]
|
|
|psi|^2 = 0.229
|
|
|
|
k = 0.5000000000 0.0000000000 0.6666666667
|
|
==== e( 1) = 11.36738 eV ====
|
|
psi = 0.209*[# 1]+0.208*[# 3]+0.208*[# 4]+0.208*[# 6]+0.074*[# 2]
|
|
+0.074*[# 5]
|
|
|psi|^2 = 0.980
|
|
==== e( 2) = 11.80213 eV ====
|
|
psi = 0.401*[# 2]+0.401*[# 5]+0.063*[# 3]+0.063*[# 4]+0.063*[# 6]
|
|
|psi|^2 = 0.992
|
|
==== e( 3) = 11.98693 eV ====
|
|
psi = 0.330*[# 3]+0.330*[# 4]+0.330*[# 6]
|
|
|psi|^2 = 0.989
|
|
==== e( 4) = 13.69836 eV ====
|
|
psi = 0.494*[# 2]+0.494*[# 5]+0.003*[# 3]+0.003*[# 4]+0.003*[# 6]
|
|
+0.001*[# 1]
|
|
|psi|^2 = 0.998
|
|
==== e( 5) = 14.23413 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 18.27279 eV ====
|
|
psi = 0.601*[# 1]+0.056*[# 3]+0.056*[# 4]+0.056*[# 6]+0.030*[# 2]
|
|
+0.030*[# 5]
|
|
|psi|^2 = 0.827
|
|
==== e( 7) = 25.51677 eV ====
|
|
psi = 0.004*[# 3]+0.004*[# 4]+0.004*[# 6]
|
|
|psi|^2 = 0.011
|
|
==== e( 8) = 27.63873 eV ====
|
|
psi = 0.152*[# 1]+0.003*[# 3]+0.003*[# 4]+0.003*[# 6]
|
|
|psi|^2 = 0.164
|
|
|
|
k = 0.8333333333 -0.1666666667 1.0000000000
|
|
==== e( 1) = 10.40060 eV ====
|
|
psi = 0.437*[# 2]+0.437*[# 5]+0.117*[# 1]+0.001*[# 3]+0.001*[# 4]
|
|
+0.001*[# 6]
|
|
|psi|^2 = 0.994
|
|
==== e( 2) = 10.92377 eV ====
|
|
psi = 0.332*[# 3]+0.332*[# 4]+0.332*[# 6]
|
|
|psi|^2 = 0.995
|
|
==== e( 3) = 13.79748 eV ====
|
|
psi = 0.273*[# 3]+0.273*[# 4]+0.273*[# 6]+0.081*[# 1]+0.041*[# 2]
|
|
+0.041*[# 5]
|
|
|psi|^2 = 0.980
|
|
==== e( 4) = 14.58102 eV ====
|
|
psi = 0.473*[# 2]+0.473*[# 5]+0.014*[# 3]+0.014*[# 4]+0.014*[# 6]
|
|
+0.007*[# 1]
|
|
|psi|^2 = 0.996
|
|
==== e( 5) = 14.68942 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.998
|
|
==== e( 6) = 17.33231 eV ====
|
|
psi = 0.583*[# 1]+0.045*[# 3]+0.045*[# 4]+0.045*[# 6]+0.038*[# 2]
|
|
+0.038*[# 5]
|
|
|psi|^2 = 0.794
|
|
==== e( 7) = 27.68278 eV ====
|
|
psi = 0.107*[# 1]+0.009*[# 2]+0.009*[# 5]
|
|
|psi|^2 = 0.126
|
|
==== e( 8) = 29.66117 eV ====
|
|
psi =
|
|
|psi|^2 = 0.003
|
|
|
|
k = 0.7500000000 -0.0833333333 0.9166666667
|
|
==== e( 1) = 10.63924 eV ====
|
|
psi = 0.456*[# 2]+0.456*[# 5]+0.051*[# 1]+0.010*[# 3]+0.010*[# 4]
|
|
+0.010*[# 6]
|
|
|psi|^2 = 0.992
|
|
==== e( 2) = 11.03862 eV ====
|
|
psi = 0.321*[# 3]+0.321*[# 4]+0.321*[# 6]+0.014*[# 2]+0.014*[# 5]
|
|
|psi|^2 = 0.993
|
|
==== e( 3) = 13.39190 eV ====
|
|
psi = 0.308*[# 3]+0.308*[# 4]+0.308*[# 6]+0.025*[# 1]+0.010*[# 2]
|
|
+0.010*[# 5]
|
|
|psi|^2 = 0.967
|
|
==== e( 4) = 14.34296 eV ====
|
|
psi = 0.470*[# 2]+0.470*[# 5]+0.019*[# 3]+0.019*[# 4]+0.019*[# 6]
|
|
|psi|^2 = 0.997
|
|
==== e( 5) = 14.80777 eV ====
|
|
psi = 0.318*[# 3]+0.318*[# 4]+0.318*[# 6]+0.023*[# 2]+0.023*[# 5]
|
|
|psi|^2 = 0.998
|
|
==== e( 6) = 19.51976 eV ====
|
|
psi = 0.281*[# 1]+0.020*[# 3]+0.020*[# 4]+0.020*[# 6]+0.010*[# 2]
|
|
+0.010*[# 5]
|
|
|psi|^2 = 0.363
|
|
==== e( 7) = 26.03317 eV ====
|
|
psi = 0.084*[# 1]+0.009*[# 2]+0.009*[# 5]
|
|
|psi|^2 = 0.102
|
|
==== e( 8) = 26.78452 eV ====
|
|
psi = 0.416*[# 1]+0.007*[# 2]+0.007*[# 5]+0.002*[# 3]+0.002*[# 4]
|
|
+0.002*[# 6]
|
|
|psi|^2 = 0.437
|
|
|
|
k = 0.6666666667 0.0000000000 0.8333333333
|
|
==== e( 1) = 10.98042 eV ====
|
|
psi = 0.420*[# 2]+0.420*[# 5]+0.043*[# 3]+0.043*[# 4]+0.043*[# 6]
|
|
+0.022*[# 1]
|
|
|psi|^2 = 0.992
|
|
==== e( 2) = 11.28965 eV ====
|
|
psi = 0.282*[# 3]+0.282*[# 4]+0.282*[# 6]+0.067*[# 2]+0.067*[# 5]
|
|
+0.006*[# 1]
|
|
|psi|^2 = 0.985
|
|
==== e( 3) = 12.83390 eV ====
|
|
psi = 0.324*[# 3]+0.324*[# 4]+0.324*[# 6]
|
|
|psi|^2 = 0.971
|
|
==== e( 4) = 14.07591 eV ====
|
|
psi = 0.497*[# 2]+0.497*[# 5]+0.003*[# 1]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 14.69325 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.998
|
|
==== e( 6) = 21.68103 eV ====
|
|
psi = 0.010*[# 3]+0.010*[# 4]+0.010*[# 6]
|
|
|psi|^2 = 0.029
|
|
==== e( 7) = 23.27015 eV ====
|
|
psi = 0.179*[# 1]+0.006*[# 3]+0.006*[# 4]+0.006*[# 6]+0.002*[# 2]
|
|
+0.002*[# 5]
|
|
|psi|^2 = 0.199
|
|
==== e( 8) = 26.02705 eV ====
|
|
psi = 0.668*[# 1]+0.012*[# 2]+0.012*[# 5]+0.002*[# 3]+0.002*[# 4]
|
|
+0.002*[# 6]
|
|
|psi|^2 = 0.700
|
|
|
|
k = -0.1666666667 -1.0000000000 0.0000000000
|
|
==== e( 1) = 10.35600 eV ====
|
|
psi = 0.469*[# 2]+0.469*[# 5]+0.057*[# 1]
|
|
|psi|^2 = 0.994
|
|
==== e( 2) = 10.81137 eV ====
|
|
psi = 0.332*[# 3]+0.332*[# 4]+0.332*[# 6]
|
|
|psi|^2 = 0.995
|
|
==== e( 3) = 14.12567 eV ====
|
|
psi = 0.318*[# 3]+0.318*[# 4]+0.318*[# 6]
|
|
|psi|^2 = 0.955
|
|
==== e( 4) = 14.58771 eV ====
|
|
psi = 0.499*[# 2]+0.499*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 14.89092 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.998
|
|
==== e( 6) = 18.94514 eV ====
|
|
psi = 0.015*[# 3]+0.015*[# 4]+0.015*[# 6]
|
|
|psi|^2 = 0.044
|
|
==== e( 7) = 25.33405 eV ====
|
|
psi = 0.693*[# 1]+0.030*[# 2]+0.030*[# 5]
|
|
|psi|^2 = 0.753
|
|
==== e( 8) = 29.14881 eV ====
|
|
psi =
|
|
|psi|^2 = 0.003
|
|
|
|
k = 0.6666666667 -0.3333333333 1.0000000000
|
|
==== e( 1) = 10.84870 eV ====
|
|
psi = 0.347*[# 1]+0.252*[# 2]+0.252*[# 5]+0.046*[# 3]+0.046*[# 4]
|
|
+0.046*[# 6]
|
|
|psi|^2 = 0.987
|
|
==== e( 2) = 11.53298 eV ====
|
|
psi = 0.331*[# 3]+0.331*[# 4]+0.331*[# 6]
|
|
|psi|^2 = 0.994
|
|
==== e( 3) = 12.31138 eV ====
|
|
psi = 0.191*[# 2]+0.191*[# 5]+0.186*[# 3]+0.186*[# 4]+0.186*[# 6]
|
|
+0.056*[# 1]
|
|
|psi|^2 = 0.997
|
|
==== e( 4) = 14.00248 eV ====
|
|
psi = 0.483*[# 2]+0.483*[# 5]+0.026*[# 1]+0.001*[# 3]+0.001*[# 4]
|
|
+0.001*[# 6]
|
|
|psi|^2 = 0.996
|
|
==== e( 5) = 14.19374 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 16.68347 eV ====
|
|
psi = 0.508*[# 1]+0.099*[# 3]+0.099*[# 4]+0.099*[# 6]+0.072*[# 2]
|
|
+0.072*[# 5]
|
|
|psi|^2 = 0.947
|
|
==== e( 7) = 28.15203 eV ====
|
|
psi = 0.002*[# 3]+0.002*[# 4]+0.002*[# 6]
|
|
|psi|^2 = 0.006
|
|
==== e( 8) = 29.31681 eV ====
|
|
psi = 0.035*[# 1]+0.001*[# 3]+0.001*[# 4]+0.001*[# 6]
|
|
|psi|^2 = 0.039
|
|
|
|
k = 0.5833333333 -0.2500000000 0.9166666667
|
|
==== e( 1) = 11.23946 eV ====
|
|
psi = 0.270*[# 2]+0.270*[# 5]+0.115*[# 1]+0.110*[# 3]+0.110*[# 4]
|
|
+0.110*[# 6]
|
|
|psi|^2 = 0.985
|
|
==== e( 2) = 11.63293 eV ====
|
|
psi = 0.217*[# 3]+0.217*[# 4]+0.217*[# 6]+0.167*[# 2]+0.167*[# 5]
|
|
|psi|^2 = 0.986
|
|
==== e( 3) = 12.14300 eV ====
|
|
psi = 0.281*[# 3]+0.281*[# 4]+0.281*[# 6]+0.055*[# 1]+0.046*[# 2]
|
|
+0.046*[# 5]
|
|
|psi|^2 = 0.990
|
|
==== e( 4) = 13.82441 eV ====
|
|
psi = 0.427*[# 2]+0.427*[# 5]+0.047*[# 3]+0.047*[# 4]+0.047*[# 6]
|
|
+0.002*[# 1]
|
|
|psi|^2 = 0.997
|
|
==== e( 5) = 14.52082 eV ====
|
|
psi = 0.293*[# 3]+0.293*[# 4]+0.293*[# 6]+0.060*[# 2]+0.060*[# 5]
|
|
|psi|^2 = 0.998
|
|
==== e( 6) = 18.65675 eV ====
|
|
psi = 0.561*[# 1]+0.044*[# 3]+0.044*[# 4]+0.044*[# 6]+0.026*[# 2]
|
|
+0.026*[# 5]
|
|
|psi|^2 = 0.745
|
|
==== e( 7) = 24.87813 eV ====
|
|
psi = 0.125*[# 1]+0.007*[# 3]+0.007*[# 4]+0.007*[# 6]
|
|
|psi|^2 = 0.145
|
|
==== e( 8) = 29.13989 eV ====
|
|
psi = 0.055*[# 1]+0.001*[# 3]+0.001*[# 4]+0.001*[# 6]
|
|
|psi|^2 = 0.060
|
|
|
|
k = 0.5000000000 -0.1666666667 0.8333333333
|
|
==== e( 1) = 11.44493 eV ====
|
|
psi = 0.305*[# 3]+0.305*[# 4]+0.305*[# 6]+0.067*[# 1]+0.005*[# 2]
|
|
+0.005*[# 5]
|
|
|psi|^2 = 0.993
|
|
==== e( 2) = 11.48123 eV ====
|
|
psi = 0.488*[# 2]+0.488*[# 5]
|
|
|psi|^2 = 0.978
|
|
==== e( 3) = 12.23369 eV ====
|
|
psi = 0.324*[# 3]+0.324*[# 4]+0.324*[# 6]
|
|
|psi|^2 = 0.973
|
|
==== e( 4) = 13.71593 eV ====
|
|
psi = 0.431*[# 2]+0.431*[# 5]+0.045*[# 3]+0.045*[# 4]+0.045*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 14.64392 eV ====
|
|
psi = 0.291*[# 3]+0.291*[# 4]+0.291*[# 6]+0.061*[# 2]+0.061*[# 5]
|
|
+0.003*[# 1]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 20.60310 eV ====
|
|
psi = 0.010*[# 2]+0.010*[# 5]+0.008*[# 3]+0.008*[# 4]+0.008*[# 6]
|
|
|psi|^2 = 0.044
|
|
==== e( 7) = 22.38147 eV ====
|
|
psi = 0.720*[# 1]+0.024*[# 3]+0.024*[# 4]+0.024*[# 6]+0.002*[# 2]
|
|
+0.002*[# 5]
|
|
|psi|^2 = 0.795
|
|
==== e( 8) = 29.62349 eV ====
|
|
psi = 0.002*[# 2]+0.002*[# 5]
|
|
|psi|^2 = 0.004
|
|
|
|
k = 0.6666666667 -0.1666666667 1.0000000000
|
|
==== e( 1) = 10.92545 eV ====
|
|
psi = 0.454*[# 2]+0.454*[# 5]+0.066*[# 1]+0.004*[# 3]+0.004*[# 4]
|
|
+0.004*[# 6]
|
|
|psi|^2 = 0.988
|
|
==== e( 2) = 11.31550 eV ====
|
|
psi = 0.331*[# 3]+0.331*[# 4]+0.331*[# 6]
|
|
|psi|^2 = 0.992
|
|
==== e( 3) = 12.67788 eV ====
|
|
psi = 0.285*[# 3]+0.285*[# 4]+0.285*[# 6]+0.065*[# 1]+0.032*[# 2]
|
|
+0.032*[# 5]
|
|
|psi|^2 = 0.984
|
|
==== e( 4) = 14.17056 eV ====
|
|
psi = 0.484*[# 2]+0.484*[# 5]+0.009*[# 3]+0.009*[# 4]+0.009*[# 6]
|
|
|psi|^2 = 0.996
|
|
==== e( 5) = 14.68584 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.998
|
|
==== e( 6) = 19.06351 eV ====
|
|
psi = 0.546*[# 1]+0.033*[# 3]+0.033*[# 4]+0.033*[# 6]+0.022*[# 2]
|
|
+0.022*[# 5]
|
|
|psi|^2 = 0.689
|
|
==== e( 7) = 26.80648 eV ====
|
|
psi = 0.002*[# 3]+0.002*[# 4]+0.002*[# 6]
|
|
|psi|^2 = 0.007
|
|
==== e( 8) = 27.89330 eV ====
|
|
psi = 0.004*[# 1]+0.002*[# 2]+0.002*[# 5]
|
|
|psi|^2 = 0.010
|
|
|
|
k = 0.5833333333 -0.0833333333 0.9166666667
|
|
==== e( 1) = 11.12718 eV ====
|
|
psi = 0.480*[# 2]+0.480*[# 5]+0.011*[# 1]+0.005*[# 3]+0.005*[# 4]
|
|
+0.005*[# 6]
|
|
|psi|^2 = 0.987
|
|
==== e( 2) = 11.54785 eV ====
|
|
psi = 0.322*[# 3]+0.322*[# 4]+0.322*[# 6]+0.008*[# 2]+0.008*[# 5]
|
|
+0.007*[# 1]
|
|
|psi|^2 = 0.988
|
|
==== e( 3) = 12.36070 eV ====
|
|
psi = 0.319*[# 3]+0.319*[# 4]+0.319*[# 6]+0.013*[# 1]+0.004*[# 2]
|
|
+0.004*[# 5]
|
|
|psi|^2 = 0.980
|
|
==== e( 4) = 13.94442 eV ====
|
|
psi = 0.486*[# 2]+0.486*[# 5]+0.006*[# 1]+0.007*[# 3]+0.007*[# 4]
|
|
+0.007*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 14.79354 eV ====
|
|
psi = 0.329*[# 3]+0.329*[# 4]+0.329*[# 6]+0.005*[# 2]+0.005*[# 5]
|
|
|psi|^2 = 0.998
|
|
==== e( 6) = 21.54326 eV ====
|
|
psi = 0.187*[# 1]+0.011*[# 3]+0.011*[# 4]+0.011*[# 6]+0.005*[# 2]
|
|
+0.005*[# 5]
|
|
|psi|^2 = 0.229
|
|
==== e( 7) = 23.93581 eV ====
|
|
psi = 0.208*[# 1]+0.006*[# 3]+0.006*[# 4]+0.006*[# 6]+0.001*[# 2]
|
|
+0.001*[# 5]
|
|
|psi|^2 = 0.228
|
|
==== e( 8) = 27.03012 eV ====
|
|
psi = 0.213*[# 1]+0.006*[# 2]+0.006*[# 5]
|
|
|psi|^2 = 0.227
|
|
|
|
k = 0.5000000000 0.0000000000 0.8333333333
|
|
==== e( 1) = 11.30437 eV ====
|
|
psi = 0.488*[# 2]+0.488*[# 5]+0.005*[# 1]
|
|
|psi|^2 = 0.983
|
|
==== e( 2) = 11.80315 eV ====
|
|
psi = 0.310*[# 3]+0.310*[# 4]+0.310*[# 6]+0.043*[# 1]+0.008*[# 2]
|
|
+0.008*[# 5]
|
|
|psi|^2 = 0.988
|
|
==== e( 3) = 11.96600 eV ====
|
|
psi = 0.328*[# 3]+0.328*[# 4]+0.328*[# 6]
|
|
|psi|^2 = 0.985
|
|
==== e( 4) = 13.86201 eV ====
|
|
psi = 0.490*[# 2]+0.490*[# 5]+0.005*[# 1]+0.005*[# 3]+0.005*[# 4]
|
|
+0.005*[# 6]
|
|
|psi|^2 = 0.998
|
|
==== e( 5) = 14.68333 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.998
|
|
==== e( 6) = 21.01493 eV ====
|
|
psi = 0.425*[# 1]+0.016*[# 3]+0.016*[# 4]+0.016*[# 6]+0.008*[# 2]
|
|
+0.008*[# 5]
|
|
|psi|^2 = 0.489
|
|
==== e( 7) = 24.08663 eV ====
|
|
psi = 0.005*[# 3]+0.005*[# 4]+0.005*[# 6]
|
|
|psi|^2 = 0.015
|
|
==== e( 8) = 26.79999 eV ====
|
|
psi = 0.330*[# 1]+0.004*[# 2]+0.004*[# 5]+0.002*[# 3]+0.002*[# 4]
|
|
+0.002*[# 6]
|
|
|psi|^2 = 0.344
|
|
|
|
k = -0.3333333333 -1.0000000000 0.0000000000
|
|
==== e( 1) = 10.83332 eV ====
|
|
psi = 0.483*[# 2]+0.483*[# 5]+0.024*[# 1]
|
|
|psi|^2 = 0.990
|
|
==== e( 2) = 11.23542 eV ====
|
|
psi = 0.331*[# 3]+0.331*[# 4]+0.331*[# 6]
|
|
|psi|^2 = 0.992
|
|
==== e( 3) = 12.94400 eV ====
|
|
psi = 0.323*[# 3]+0.323*[# 4]+0.323*[# 6]
|
|
|psi|^2 = 0.968
|
|
==== e( 4) = 14.15872 eV ====
|
|
psi = 0.496*[# 2]+0.496*[# 5]+0.007*[# 1]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 14.89153 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.998
|
|
==== e( 6) = 21.04904 eV ====
|
|
psi = 0.010*[# 3]+0.010*[# 4]+0.010*[# 6]
|
|
|psi|^2 = 0.031
|
|
==== e( 7) = 25.60855 eV ====
|
|
psi = 0.430*[# 1]+0.016*[# 2]+0.016*[# 5]
|
|
|psi|^2 = 0.463
|
|
==== e( 8) = 26.31521 eV ====
|
|
psi = 0.002*[# 3]+0.002*[# 4]+0.002*[# 6]
|
|
|psi|^2 = 0.007
|
|
|
|
k = -0.5000000000 -1.0000000000 0.0000000000
|
|
==== e( 1) = 11.13583 eV ====
|
|
psi = 0.494*[# 2]+0.494*[# 5]
|
|
|psi|^2 = 0.987
|
|
==== e( 2) = 11.94936 eV ====
|
|
psi = 0.328*[# 3]+0.328*[# 4]+0.328*[# 6]
|
|
|psi|^2 = 0.984
|
|
==== e( 3) = 11.94936 eV ====
|
|
psi = 0.328*[# 3]+0.328*[# 4]+0.328*[# 6]
|
|
|psi|^2 = 0.984
|
|
==== e( 4) = 13.87816 eV ====
|
|
psi = 0.492*[# 2]+0.492*[# 5]+0.016*[# 1]
|
|
|psi|^2 = 1.000
|
|
==== e( 5) = 14.89183 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.998
|
|
==== e( 6) = 23.55313 eV ====
|
|
psi = 0.005*[# 3]+0.005*[# 4]+0.005*[# 6]
|
|
|psi|^2 = 0.016
|
|
==== e( 7) = 23.55313 eV ====
|
|
psi = 0.005*[# 3]+0.005*[# 4]+0.005*[# 6]
|
|
|psi|^2 = 0.016
|
|
==== e( 8) = 25.92093 eV ====
|
|
psi = 0.006*[# 2]+0.006*[# 5]
|
|
|psi|^2 = 0.013
|
|
|
|
k = 0.0000000000 0.0000000000 0.0000000000
|
|
==== e( 1) = 5.78120 eV ====
|
|
psi = 0.999*[# 1]
|
|
|psi|^2 = 0.999
|
|
==== e( 2) = 13.35948 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 3) = 13.35948 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 4) = 13.35948 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 5) = 14.60439 eV ====
|
|
psi = 0.500*[# 2]+0.500*[# 5]
|
|
|psi|^2 = 1.000
|
|
==== e( 6) = 14.60439 eV ====
|
|
psi = 0.500*[# 2]+0.500*[# 5]
|
|
|psi|^2 = 1.000
|
|
==== e( 7) = 39.84481 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 8) = 44.29966 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
|
|
k = -0.0833333333 0.0833333333 -0.0833333333
|
|
==== e( 1) = 6.06962 eV ====
|
|
psi = 0.999*[# 1]
|
|
|psi|^2 = 0.999
|
|
==== e( 2) = 13.27330 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 3) = 13.42792 eV ====
|
|
psi = 0.332*[# 3]+0.332*[# 4]+0.332*[# 6]+0.002*[# 2]+0.002*[# 5]
|
|
|psi|^2 = 1.000
|
|
==== e( 4) = 13.42792 eV ====
|
|
psi = 0.332*[# 3]+0.332*[# 4]+0.332*[# 6]+0.002*[# 2]+0.002*[# 5]
|
|
|psi|^2 = 1.000
|
|
==== e( 5) = 14.57527 eV ====
|
|
psi = 0.498*[# 2]+0.498*[# 5]+0.001*[# 3]+0.001*[# 4]+0.001*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 6) = 14.57527 eV ====
|
|
psi = 0.498*[# 2]+0.498*[# 5]+0.001*[# 3]+0.001*[# 4]+0.001*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 7) = 39.01877 eV ====
|
|
psi =
|
|
|psi|^2 = 0.001
|
|
==== e( 8) = 41.77028 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
|
|
k = -0.1666666667 0.1666666667 -0.1666666667
|
|
==== e( 1) = 6.90364 eV ====
|
|
psi = 0.991*[# 1]+0.002*[# 3]+0.002*[# 4]+0.002*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 2) = 13.06846 eV ====
|
|
psi = 0.330*[# 3]+0.330*[# 4]+0.330*[# 6]+0.007*[# 1]
|
|
|psi|^2 = 0.998
|
|
==== e( 3) = 13.56337 eV ====
|
|
psi = 0.308*[# 3]+0.308*[# 4]+0.308*[# 6]+0.037*[# 2]+0.037*[# 5]
|
|
|psi|^2 = 1.000
|
|
==== e( 4) = 13.56337 eV ====
|
|
psi = 0.308*[# 3]+0.308*[# 4]+0.308*[# 6]+0.037*[# 2]+0.037*[# 5]
|
|
|psi|^2 = 1.000
|
|
==== e( 5) = 14.55626 eV ====
|
|
psi = 0.463*[# 2]+0.463*[# 5]+0.025*[# 3]+0.025*[# 4]+0.025*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 6) = 14.55626 eV ====
|
|
psi = 0.463*[# 2]+0.463*[# 5]+0.025*[# 3]+0.025*[# 4]+0.025*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 7) = 35.20366 eV ====
|
|
psi =
|
|
|psi|^2 = 0.002
|
|
==== e( 8) = 40.75070 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
|
|
k = -0.2500000000 0.2500000000 -0.2500000000
|
|
==== e( 1) = 8.15967 eV ====
|
|
psi = 0.943*[# 1]+0.019*[# 3]+0.019*[# 4]+0.019*[# 6]
|
|
|psi|^2 = 0.998
|
|
==== e( 2) = 12.90741 eV ====
|
|
psi = 0.313*[# 3]+0.313*[# 4]+0.313*[# 6]+0.055*[# 1]
|
|
|psi|^2 = 0.993
|
|
==== e( 3) = 13.58368 eV ====
|
|
psi = 0.230*[# 3]+0.230*[# 4]+0.230*[# 6]+0.155*[# 2]+0.155*[# 5]
|
|
|psi|^2 = 1.000
|
|
==== e( 4) = 13.58368 eV ====
|
|
psi = 0.230*[# 3]+0.230*[# 4]+0.230*[# 6]+0.155*[# 2]+0.155*[# 5]
|
|
|psi|^2 = 1.000
|
|
==== e( 5) = 14.71902 eV ====
|
|
psi = 0.345*[# 2]+0.345*[# 5]+0.103*[# 3]+0.103*[# 4]+0.103*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 6) = 14.71902 eV ====
|
|
psi = 0.345*[# 2]+0.345*[# 5]+0.103*[# 3]+0.103*[# 4]+0.103*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 7) = 30.81363 eV ====
|
|
psi = 0.002*[# 3]+0.002*[# 4]+0.002*[# 6]
|
|
|psi|^2 = 0.007
|
|
==== e( 8) = 40.05688 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
|
|
k = -0.3333333333 0.3333333333 -0.3333333333
|
|
==== e( 1) = 9.48479 eV ====
|
|
psi = 0.730*[# 1]+0.089*[# 3]+0.089*[# 4]+0.089*[# 6]
|
|
|psi|^2 = 0.996
|
|
==== e( 2) = 13.13098 eV ====
|
|
psi = 0.251*[# 1]+0.237*[# 3]+0.237*[# 4]+0.237*[# 6]
|
|
|psi|^2 = 0.962
|
|
==== e( 3) = 13.46303 eV ====
|
|
psi = 0.249*[# 2]+0.249*[# 5]+0.167*[# 3]+0.167*[# 4]+0.167*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 4) = 13.46303 eV ====
|
|
psi = 0.249*[# 2]+0.249*[# 5]+0.167*[# 3]+0.167*[# 4]+0.167*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 5) = 15.05104 eV ====
|
|
psi = 0.250*[# 2]+0.250*[# 5]+0.166*[# 3]+0.166*[# 4]+0.166*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 15.05104 eV ====
|
|
psi = 0.250*[# 2]+0.250*[# 5]+0.166*[# 3]+0.166*[# 4]+0.166*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 7) = 26.77507 eV ====
|
|
psi = 0.015*[# 1]+0.007*[# 3]+0.007*[# 4]+0.007*[# 6]
|
|
|psi|^2 = 0.037
|
|
==== e( 8) = 39.19613 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
|
|
k = -0.4166666667 0.4166666667 -0.4166666667
|
|
==== e( 1) = 10.25679 eV ====
|
|
psi = 0.356*[# 1]+0.213*[# 3]+0.213*[# 4]+0.213*[# 6]
|
|
|psi|^2 = 0.995
|
|
==== e( 2) = 13.33726 eV ====
|
|
psi = 0.290*[# 2]+0.290*[# 5]+0.140*[# 3]+0.140*[# 4]+0.140*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 3) = 13.33726 eV ====
|
|
psi = 0.290*[# 2]+0.290*[# 5]+0.140*[# 3]+0.140*[# 4]+0.140*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 4) = 14.13661 eV ====
|
|
psi = 0.438*[# 1]+0.091*[# 3]+0.091*[# 4]+0.091*[# 6]
|
|
|psi|^2 = 0.712
|
|
==== e( 5) = 15.35184 eV ====
|
|
psi = 0.210*[# 2]+0.210*[# 5]+0.193*[# 3]+0.193*[# 4]+0.193*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 15.35184 eV ====
|
|
psi = 0.210*[# 2]+0.210*[# 5]+0.193*[# 3]+0.193*[# 4]+0.193*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 7) = 23.47009 eV ====
|
|
psi = 0.190*[# 1]+0.029*[# 3]+0.029*[# 4]+0.029*[# 6]
|
|
|psi|^2 = 0.276
|
|
==== e( 8) = 38.53135 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
|
|
k = 0.5000000000 -0.5000000000 0.5000000000
|
|
==== e( 1) = 10.43671 eV ====
|
|
psi = 0.264*[# 3]+0.264*[# 4]+0.264*[# 6]+0.205*[# 1]
|
|
|psi|^2 = 0.996
|
|
==== e( 2) = 13.28761 eV ====
|
|
psi = 0.300*[# 2]+0.300*[# 5]+0.133*[# 3]+0.133*[# 4]+0.133*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 3) = 13.28761 eV ====
|
|
psi = 0.300*[# 2]+0.300*[# 5]+0.133*[# 3]+0.133*[# 4]+0.133*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 4) = 14.96909 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 5) = 15.47022 eV ====
|
|
psi = 0.200*[# 3]+0.200*[# 4]+0.200*[# 6]+0.199*[# 2]+0.199*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 15.47022 eV ====
|
|
psi = 0.200*[# 3]+0.200*[# 4]+0.200*[# 6]+0.199*[# 2]+0.199*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 7) = 21.94589 eV ====
|
|
psi = 0.760*[# 1]+0.069*[# 3]+0.069*[# 4]+0.069*[# 6]
|
|
|psi|^2 = 0.967
|
|
==== e( 8) = 38.28730 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
|
|
k = 0.0000000000 0.1666666667 0.0000000000
|
|
==== e( 1) = 6.16514 eV ====
|
|
psi = 0.998*[# 1]
|
|
|psi|^2 = 0.999
|
|
==== e( 2) = 13.20404 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 3) = 13.47663 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 4) = 13.47663 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 5) = 14.46268 eV ====
|
|
psi = 0.500*[# 2]+0.500*[# 5]
|
|
|psi|^2 = 1.000
|
|
==== e( 6) = 14.65841 eV ====
|
|
psi = 0.500*[# 2]+0.500*[# 5]
|
|
|psi|^2 = 1.000
|
|
==== e( 7) = 39.33336 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 8) = 42.17585 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
|
|
k = -0.0833333333 0.2500000000 -0.0833333333
|
|
==== e( 1) = 6.81620 eV ====
|
|
psi = 0.994*[# 1]+0.001*[# 2]+0.001*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 2) = 13.01104 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 3) = 13.61314 eV ====
|
|
psi = 0.319*[# 3]+0.319*[# 4]+0.319*[# 6]+0.021*[# 2]+0.021*[# 5]
|
|
|psi|^2 = 1.000
|
|
==== e( 4) = 13.62269 eV ====
|
|
psi = 0.322*[# 3]+0.322*[# 4]+0.322*[# 6]+0.017*[# 2]+0.017*[# 5]
|
|
|psi|^2 = 1.000
|
|
==== e( 5) = 14.34396 eV ====
|
|
psi = 0.477*[# 2]+0.477*[# 5]+0.014*[# 3]+0.014*[# 4]+0.014*[# 6]
|
|
+0.003*[# 1]
|
|
|psi|^2 = 1.000
|
|
==== e( 6) = 14.70915 eV ====
|
|
psi = 0.483*[# 2]+0.483*[# 5]+0.011*[# 3]+0.011*[# 4]+0.011*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 7) = 36.84927 eV ====
|
|
psi =
|
|
|psi|^2 = 0.001
|
|
==== e( 8) = 40.07894 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
|
|
k = -0.1666666667 0.3333333333 -0.1666666667
|
|
==== e( 1) = 7.93804 eV ====
|
|
psi = 0.963*[# 1]+0.009*[# 3]+0.009*[# 4]+0.009*[# 6]+0.004*[# 2]
|
|
+0.004*[# 5]
|
|
|psi|^2 = 0.998
|
|
==== e( 2) = 12.80291 eV ====
|
|
psi = 0.326*[# 3]+0.326*[# 4]+0.326*[# 6]+0.017*[# 1]
|
|
|psi|^2 = 0.996
|
|
==== e( 3) = 13.61381 eV ====
|
|
psi = 0.215*[# 3]+0.215*[# 4]+0.215*[# 6]+0.177*[# 2]+0.177*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 4) = 13.70528 eV ====
|
|
psi = 0.264*[# 3]+0.264*[# 4]+0.264*[# 6]+0.104*[# 2]+0.104*[# 5]
|
|
|psi|^2 = 1.000
|
|
==== e( 5) = 14.47445 eV ====
|
|
psi = 0.318*[# 2]+0.318*[# 5]+0.115*[# 3]+0.115*[# 4]+0.115*[# 6]
|
|
+0.018*[# 1]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 14.85357 eV ====
|
|
psi = 0.396*[# 2]+0.396*[# 5]+0.069*[# 3]+0.069*[# 4]+0.069*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 7) = 32.43634 eV ====
|
|
psi = 0.001*[# 3]+0.001*[# 4]+0.001*[# 6]
|
|
|psi|^2 = 0.004
|
|
==== e( 8) = 39.36123 eV ====
|
|
psi =
|
|
|psi|^2 = 0.001
|
|
|
|
k = -0.2500000000 0.4166666667 -0.2500000000
|
|
==== e( 1) = 9.28163 eV ====
|
|
psi = 0.819*[# 1]+0.054*[# 3]+0.054*[# 4]+0.054*[# 6]+0.008*[# 2]
|
|
+0.008*[# 5]
|
|
|psi|^2 = 0.996
|
|
==== e( 2) = 12.79231 eV ====
|
|
psi = 0.282*[# 3]+0.282*[# 4]+0.282*[# 6]+0.108*[# 1]+0.015*[# 2]
|
|
+0.015*[# 5]
|
|
|psi|^2 = 0.984
|
|
==== e( 3) = 13.42813 eV ====
|
|
psi = 0.271*[# 2]+0.271*[# 5]+0.153*[# 3]+0.153*[# 4]+0.153*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 4) = 13.63394 eV ====
|
|
psi = 0.211*[# 2]+0.211*[# 5]+0.193*[# 3]+0.193*[# 4]+0.193*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 5) = 14.95132 eV ====
|
|
psi = 0.205*[# 2]+0.205*[# 5]+0.174*[# 3]+0.174*[# 4]+0.174*[# 6]
|
|
+0.063*[# 1]
|
|
|psi|^2 = 0.996
|
|
==== e( 6) = 15.13520 eV ====
|
|
psi = 0.289*[# 2]+0.289*[# 5]+0.141*[# 3]+0.141*[# 4]+0.141*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 7) = 28.23140 eV ====
|
|
psi = 0.006*[# 1]+0.004*[# 3]+0.004*[# 4]+0.004*[# 6]
|
|
|psi|^2 = 0.020
|
|
==== e( 8) = 38.58978 eV ====
|
|
psi =
|
|
|psi|^2 = 0.001
|
|
|
|
k = -0.3333333333 0.5000000000 -0.3333333333
|
|
==== e( 1) = 10.27140 eV ====
|
|
psi = 0.456*[# 1]+0.174*[# 3]+0.174*[# 4]+0.174*[# 6]+0.008*[# 2]
|
|
+0.008*[# 5]
|
|
|psi|^2 = 0.994
|
|
==== e( 2) = 13.16049 eV ====
|
|
psi = 0.325*[# 2]+0.325*[# 5]+0.085*[# 1]+0.076*[# 3]+0.076*[# 4]
|
|
+0.076*[# 6]
|
|
|psi|^2 = 0.961
|
|
==== e( 3) = 13.41589 eV ====
|
|
psi = 0.241*[# 3]+0.241*[# 4]+0.241*[# 6]+0.181*[# 1]+0.020*[# 2]
|
|
+0.020*[# 5]
|
|
|psi|^2 = 0.944
|
|
==== e( 4) = 13.50325 eV ====
|
|
psi = 0.273*[# 2]+0.273*[# 5]+0.151*[# 3]+0.151*[# 4]+0.151*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 5) = 15.39586 eV ====
|
|
psi = 0.227*[# 2]+0.227*[# 5]+0.182*[# 3]+0.182*[# 4]+0.182*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 15.65230 eV ====
|
|
psi = 0.178*[# 1]+0.159*[# 3]+0.159*[# 4]+0.159*[# 6]+0.147*[# 2]
|
|
+0.147*[# 5]
|
|
|psi|^2 = 0.948
|
|
==== e( 7) = 24.58249 eV ====
|
|
psi = 0.088*[# 1]+0.017*[# 3]+0.017*[# 4]+0.017*[# 6]
|
|
|psi|^2 = 0.139
|
|
==== e( 8) = 37.82334 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
|
|
k = 0.5833333333 -0.4166666667 0.5833333333
|
|
==== e( 1) = 10.59568 eV ====
|
|
psi = 0.261*[# 3]+0.261*[# 4]+0.261*[# 6]+0.211*[# 1]+0.001*[# 2]
|
|
+0.001*[# 5]
|
|
|psi|^2 = 0.996
|
|
==== e( 2) = 13.12737 eV ====
|
|
psi = 0.359*[# 2]+0.359*[# 5]+0.087*[# 3]+0.087*[# 4]+0.087*[# 6]
|
|
+0.001*[# 1]
|
|
|psi|^2 = 0.979
|
|
==== e( 3) = 13.41344 eV ====
|
|
psi = 0.302*[# 2]+0.302*[# 5]+0.132*[# 3]+0.132*[# 4]+0.132*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 4) = 14.05496 eV ====
|
|
psi = 0.180*[# 3]+0.180*[# 4]+0.180*[# 6]+0.051*[# 2]+0.051*[# 5]
|
|
+0.047*[# 1]
|
|
|psi|^2 = 0.688
|
|
==== e( 5) = 15.47816 eV ====
|
|
psi = 0.201*[# 3]+0.201*[# 4]+0.201*[# 6]+0.197*[# 2]+0.197*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 16.48884 eV ====
|
|
psi = 0.089*[# 2]+0.089*[# 5]+0.080*[# 3]+0.080*[# 4]+0.080*[# 6]
|
|
+0.072*[# 1]
|
|
|psi|^2 = 0.491
|
|
==== e( 7) = 22.18485 eV ====
|
|
psi = 0.633*[# 1]+0.058*[# 3]+0.058*[# 4]+0.058*[# 6]
|
|
|psi|^2 = 0.808
|
|
==== e( 8) = 37.17792 eV ====
|
|
psi =
|
|
|psi|^2 = 0.001
|
|
|
|
k = 0.5000000000 -0.3333333333 0.5000000000
|
|
==== e( 1) = 10.54565 eV ====
|
|
psi = 0.260*[# 1]+0.244*[# 3]+0.244*[# 4]+0.244*[# 6]
|
|
|psi|^2 = 0.995
|
|
==== e( 2) = 13.16864 eV ====
|
|
psi = 0.342*[# 2]+0.342*[# 5]+0.098*[# 3]+0.098*[# 4]+0.098*[# 6]
|
|
+0.007*[# 1]
|
|
|psi|^2 = 0.985
|
|
==== e( 3) = 13.41459 eV ====
|
|
psi = 0.310*[# 2]+0.310*[# 5]+0.126*[# 3]+0.126*[# 4]+0.126*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 4) = 13.92524 eV ====
|
|
psi = 0.173*[# 3]+0.173*[# 4]+0.173*[# 6]+0.146*[# 1]+0.043*[# 2]
|
|
+0.043*[# 5]
|
|
|psi|^2 = 0.753
|
|
==== e( 5) = 15.32155 eV ====
|
|
psi = 0.207*[# 3]+0.207*[# 4]+0.207*[# 6]+0.189*[# 2]+0.189*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 16.33781 eV ====
|
|
psi = 0.178*[# 1]+0.114*[# 2]+0.114*[# 5]+0.109*[# 3]+0.109*[# 4]
|
|
+0.109*[# 6]
|
|
|psi|^2 = 0.731
|
|
==== e( 7) = 22.75766 eV ====
|
|
psi = 0.382*[# 1]+0.041*[# 3]+0.041*[# 4]+0.041*[# 6]
|
|
|psi|^2 = 0.506
|
|
==== e( 8) = 36.75873 eV ====
|
|
psi = 0.002*[# 1]
|
|
|psi|^2 = 0.003
|
|
|
|
k = 0.4166666667 -0.2500000000 0.4166666667
|
|
==== e( 1) = 10.02794 eV ====
|
|
psi = 0.591*[# 1]+0.131*[# 3]+0.131*[# 4]+0.131*[# 6]+0.005*[# 2]
|
|
+0.005*[# 5]
|
|
|psi|^2 = 0.994
|
|
==== e( 2) = 13.13087 eV ====
|
|
psi = 0.243*[# 1]+0.194*[# 3]+0.194*[# 4]+0.194*[# 6]+0.059*[# 2]
|
|
+0.059*[# 5]
|
|
|psi|^2 = 0.944
|
|
==== e( 3) = 13.32693 eV ====
|
|
psi = 0.241*[# 2]+0.241*[# 5]+0.172*[# 3]+0.172*[# 4]+0.172*[# 6]
|
|
+0.002*[# 1]
|
|
|psi|^2 = 0.999
|
|
==== e( 4) = 13.51229 eV ====
|
|
psi = 0.294*[# 2]+0.294*[# 5]+0.137*[# 3]+0.137*[# 4]+0.137*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 5) = 14.97270 eV ====
|
|
psi = 0.205*[# 2]+0.205*[# 5]+0.196*[# 3]+0.196*[# 4]+0.196*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 15.68480 eV ====
|
|
psi = 0.195*[# 2]+0.195*[# 5]+0.158*[# 3]+0.158*[# 4]+0.158*[# 6]
|
|
+0.118*[# 1]
|
|
|psi|^2 = 0.982
|
|
==== e( 7) = 25.72163 eV ====
|
|
psi = 0.038*[# 1]+0.011*[# 3]+0.011*[# 4]+0.011*[# 6]
|
|
|psi|^2 = 0.070
|
|
==== e( 8) = 36.67052 eV ====
|
|
psi =
|
|
|psi|^2 = 0.002
|
|
|
|
k = 0.3333333333 -0.1666666667 0.3333333333
|
|
==== e( 1) = 8.84219 eV ====
|
|
psi = 0.892*[# 1]+0.033*[# 3]+0.033*[# 4]+0.033*[# 6]+0.004*[# 2]
|
|
+0.004*[# 5]
|
|
|psi|^2 = 0.997
|
|
==== e( 2) = 12.79351 eV ====
|
|
psi = 0.307*[# 3]+0.307*[# 4]+0.307*[# 6]+0.063*[# 1]+0.003*[# 2]
|
|
+0.003*[# 5]
|
|
|psi|^2 = 0.990
|
|
==== e( 3) = 13.49752 eV ====
|
|
psi = 0.216*[# 2]+0.216*[# 5]+0.188*[# 3]+0.188*[# 4]+0.188*[# 6]
|
|
+0.004*[# 1]
|
|
|psi|^2 = 0.999
|
|
==== e( 4) = 13.66069 eV ====
|
|
psi = 0.221*[# 2]+0.221*[# 5]+0.186*[# 3]+0.186*[# 4]+0.186*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 5) = 14.56628 eV ====
|
|
psi = 0.279*[# 2]+0.279*[# 5]+0.147*[# 3]+0.147*[# 4]+0.147*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 6) = 15.19166 eV ====
|
|
psi = 0.277*[# 2]+0.277*[# 5]+0.136*[# 3]+0.136*[# 4]+0.136*[# 6]
|
|
+0.036*[# 1]
|
|
|psi|^2 = 0.998
|
|
==== e( 7) = 29.59511 eV ====
|
|
psi = 0.003*[# 3]+0.003*[# 4]+0.003*[# 6]+0.002*[# 1]
|
|
|psi|^2 = 0.011
|
|
==== e( 8) = 36.95952 eV ====
|
|
psi =
|
|
|psi|^2 = 0.001
|
|
|
|
k = 0.2500000000 -0.0833333333 0.2500000000
|
|
==== e( 1) = 7.52274 eV ====
|
|
psi = 0.980*[# 1]+0.005*[# 3]+0.005*[# 4]+0.005*[# 6]+0.001*[# 2]
|
|
+0.001*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 2) = 12.90290 eV ====
|
|
psi = 0.330*[# 3]+0.330*[# 4]+0.330*[# 6]+0.006*[# 1]
|
|
|psi|^2 = 0.997
|
|
==== e( 3) = 13.60000 eV ====
|
|
psi = 0.259*[# 3]+0.259*[# 4]+0.259*[# 6]+0.109*[# 2]+0.109*[# 5]
|
|
+0.004*[# 1]
|
|
|psi|^2 = 0.999
|
|
==== e( 4) = 13.69545 eV ====
|
|
psi = 0.302*[# 3]+0.302*[# 4]+0.302*[# 6]+0.047*[# 2]+0.047*[# 5]
|
|
|psi|^2 = 1.000
|
|
==== e( 5) = 14.34427 eV ====
|
|
psi = 0.453*[# 2]+0.453*[# 5]+0.031*[# 3]+0.031*[# 4]+0.031*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 6) = 14.82947 eV ====
|
|
psi = 0.389*[# 2]+0.389*[# 5]+0.071*[# 3]+0.071*[# 4]+0.071*[# 6]
|
|
+0.008*[# 1]
|
|
|psi|^2 = 0.999
|
|
==== e( 7) = 33.90932 eV ====
|
|
psi =
|
|
|psi|^2 = 0.003
|
|
==== e( 8) = 37.59555 eV ====
|
|
psi =
|
|
|psi|^2 = 0.001
|
|
|
|
k = 0.1666666667 -0.0000000000 0.1666666667
|
|
==== e( 1) = 6.54026 eV ====
|
|
psi = 0.996*[# 1]
|
|
|psi|^2 = 0.999
|
|
==== e( 2) = 13.12502 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 3) = 13.53139 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 4) = 13.54013 eV ====
|
|
psi = 0.318*[# 3]+0.318*[# 4]+0.318*[# 6]+0.022*[# 2]+0.022*[# 5]
|
|
+0.002*[# 1]
|
|
|psi|^2 = 1.000
|
|
==== e( 5) = 14.43312 eV ====
|
|
psi = 0.500*[# 2]+0.500*[# 5]
|
|
|psi|^2 = 1.000
|
|
==== e( 6) = 14.65570 eV ====
|
|
psi = 0.477*[# 2]+0.477*[# 5]+0.015*[# 3]+0.015*[# 4]+0.015*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 7) = 37.79697 eV ====
|
|
psi =
|
|
|psi|^2 = 0.001
|
|
==== e( 8) = 39.11370 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
|
|
k = 0.0000000000 0.3333333333 0.0000000000
|
|
==== e( 1) = 7.26524 eV ====
|
|
psi = 0.986*[# 1]+0.006*[# 2]+0.006*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 2) = 12.79067 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.998
|
|
==== e( 3) = 13.81784 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 4) = 13.81784 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 14.10899 eV ====
|
|
psi = 0.494*[# 2]+0.494*[# 5]+0.012*[# 1]
|
|
|psi|^2 = 1.000
|
|
==== e( 6) = 14.80728 eV ====
|
|
psi = 0.500*[# 2]+0.500*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 7) = 38.38948 eV ====
|
|
psi =
|
|
|psi|^2 = 0.002
|
|
==== e( 8) = 38.88695 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
|
|
k = -0.0833333333 0.4166666667 -0.0833333333
|
|
==== e( 1) = 8.18953 eV ====
|
|
psi = 0.952*[# 1]+0.019*[# 2]+0.019*[# 5]+0.003*[# 3]+0.003*[# 4]
|
|
+0.003*[# 6]
|
|
|psi|^2 = 0.998
|
|
==== e( 2) = 12.54261 eV ====
|
|
psi = 0.332*[# 3]+0.332*[# 4]+0.332*[# 6]+0.001*[# 1]
|
|
|psi|^2 = 0.997
|
|
==== e( 3) = 13.71315 eV ====
|
|
psi = 0.299*[# 2]+0.299*[# 5]+0.131*[# 3]+0.131*[# 4]+0.131*[# 6]
|
|
+0.010*[# 1]
|
|
|psi|^2 = 0.999
|
|
==== e( 4) = 13.99706 eV ====
|
|
psi = 0.301*[# 3]+0.301*[# 4]+0.301*[# 6]+0.048*[# 2]+0.048*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 14.32169 eV ====
|
|
psi = 0.200*[# 3]+0.200*[# 4]+0.200*[# 6]+0.182*[# 2]+0.182*[# 5]
|
|
+0.035*[# 1]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 14.94102 eV ====
|
|
psi = 0.452*[# 2]+0.452*[# 5]+0.032*[# 3]+0.032*[# 4]+0.032*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 7) = 34.41335 eV ====
|
|
psi =
|
|
|psi|^2 = 0.002
|
|
==== e( 8) = 37.51617 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
|
|
k = -0.1666666667 0.5000000000 -0.1666666667
|
|
==== e( 1) = 9.41144 eV ====
|
|
psi = 0.833*[# 1]+0.045*[# 2]+0.045*[# 5]+0.024*[# 3]+0.024*[# 4]
|
|
+0.024*[# 6]
|
|
|psi|^2 = 0.996
|
|
==== e( 2) = 12.38180 eV ====
|
|
psi = 0.317*[# 3]+0.317*[# 4]+0.317*[# 6]+0.019*[# 1]+0.012*[# 2]
|
|
+0.012*[# 5]
|
|
|psi|^2 = 0.993
|
|
==== e( 3) = 13.39355 eV ====
|
|
psi = 0.306*[# 2]+0.306*[# 5]+0.122*[# 3]+0.122*[# 4]+0.122*[# 6]
|
|
+0.021*[# 1]
|
|
|psi|^2 = 0.999
|
|
==== e( 4) = 14.00311 eV ====
|
|
psi = 0.220*[# 3]+0.220*[# 4]+0.220*[# 6]+0.170*[# 2]+0.170*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 15.00521 eV ====
|
|
psi = 0.201*[# 3]+0.201*[# 4]+0.201*[# 6]+0.137*[# 2]+0.137*[# 5]
|
|
+0.120*[# 1]
|
|
|psi|^2 = 0.995
|
|
==== e( 6) = 15.19491 eV ====
|
|
psi = 0.329*[# 2]+0.329*[# 5]+0.113*[# 3]+0.113*[# 4]+0.113*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 7) = 30.08385 eV ====
|
|
psi = 0.003*[# 1]+0.002*[# 3]+0.002*[# 4]+0.002*[# 6]
|
|
|psi|^2 = 0.010
|
|
==== e( 8) = 36.70420 eV ====
|
|
psi =
|
|
|psi|^2 = 0.001
|
|
|
|
k = -0.2500000000 0.5833333333 -0.2500000000
|
|
==== e( 1) = 10.50131 eV ====
|
|
psi = 0.523*[# 1]+0.114*[# 3]+0.114*[# 4]+0.114*[# 6]+0.064*[# 2]
|
|
+0.064*[# 5]
|
|
|psi|^2 = 0.992
|
|
==== e( 2) = 12.45683 eV ====
|
|
psi = 0.208*[# 3]+0.208*[# 4]+0.208*[# 6]+0.140*[# 2]+0.140*[# 5]
|
|
+0.070*[# 1]
|
|
|psi|^2 = 0.973
|
|
==== e( 3) = 13.18997 eV ====
|
|
psi = 0.191*[# 2]+0.191*[# 5]+0.186*[# 3]+0.186*[# 4]+0.186*[# 6]
|
|
+0.056*[# 1]
|
|
|psi|^2 = 0.996
|
|
==== e( 4) = 13.88961 eV ====
|
|
psi = 0.259*[# 2]+0.259*[# 5]+0.161*[# 3]+0.161*[# 4]+0.161*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 15.43805 eV ====
|
|
psi = 0.241*[# 2]+0.241*[# 5]+0.172*[# 3]+0.172*[# 4]+0.172*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 16.06624 eV ====
|
|
psi = 0.297*[# 1]+0.151*[# 3]+0.151*[# 4]+0.151*[# 6]+0.104*[# 2]
|
|
+0.104*[# 5]
|
|
|psi|^2 = 0.957
|
|
==== e( 7) = 26.15606 eV ====
|
|
psi = 0.039*[# 1]+0.008*[# 3]+0.008*[# 4]+0.008*[# 6]
|
|
|psi|^2 = 0.065
|
|
==== e( 8) = 35.54557 eV ====
|
|
psi = 0.002*[# 1]
|
|
|psi|^2 = 0.003
|
|
|
|
k = 0.6666666667 -0.3333333333 0.6666666667
|
|
==== e( 1) = 10.99272 eV ====
|
|
psi = 0.243*[# 3]+0.243*[# 4]+0.243*[# 6]+0.217*[# 1]+0.024*[# 2]
|
|
+0.024*[# 5]
|
|
|psi|^2 = 0.993
|
|
==== e( 2) = 12.61373 eV ====
|
|
psi = 0.413*[# 2]+0.413*[# 5]+0.033*[# 3]+0.033*[# 4]+0.033*[# 6]
|
|
+0.015*[# 1]
|
|
|psi|^2 = 0.942
|
|
==== e( 3) = 13.34069 eV ====
|
|
psi = 0.287*[# 3]+0.287*[# 4]+0.287*[# 6]+0.065*[# 1]+0.005*[# 2]
|
|
+0.005*[# 5]
|
|
|psi|^2 = 0.935
|
|
==== e( 4) = 13.77101 eV ====
|
|
psi = 0.309*[# 2]+0.309*[# 5]+0.127*[# 3]+0.127*[# 4]+0.127*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 15.50048 eV ====
|
|
psi = 0.206*[# 3]+0.206*[# 4]+0.206*[# 6]+0.190*[# 2]+0.190*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 17.54257 eV ====
|
|
psi = 0.273*[# 1]+0.069*[# 3]+0.069*[# 4]+0.069*[# 6]+0.057*[# 2]
|
|
+0.057*[# 5]
|
|
|psi|^2 = 0.595
|
|
==== e( 7) = 23.01157 eV ====
|
|
psi = 0.386*[# 1]+0.034*[# 3]+0.034*[# 4]+0.034*[# 6]
|
|
|psi|^2 = 0.487
|
|
==== e( 8) = 34.15623 eV ====
|
|
psi = 0.011*[# 1]
|
|
|psi|^2 = 0.014
|
|
|
|
k = 0.5833333333 -0.2500000000 0.5833333333
|
|
==== e( 1) = 11.07078 eV ====
|
|
psi = 0.272*[# 3]+0.272*[# 4]+0.272*[# 6]+0.179*[# 1]
|
|
|psi|^2 = 0.994
|
|
==== e( 2) = 12.70612 eV ====
|
|
psi = 0.446*[# 2]+0.446*[# 5]+0.017*[# 3]+0.017*[# 4]+0.017*[# 6]
|
|
+0.007*[# 1]
|
|
|psi|^2 = 0.950
|
|
==== e( 3) = 13.41225 eV ====
|
|
psi = 0.286*[# 3]+0.286*[# 4]+0.286*[# 6]+0.010*[# 1]+0.008*[# 2]
|
|
+0.008*[# 5]
|
|
|psi|^2 = 0.884
|
|
==== e( 4) = 13.71637 eV ====
|
|
psi = 0.339*[# 2]+0.339*[# 5]+0.107*[# 3]+0.107*[# 4]+0.107*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 5) = 15.31828 eV ====
|
|
psi = 0.226*[# 3]+0.226*[# 4]+0.226*[# 6]+0.161*[# 2]+0.161*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 18.04775 eV ====
|
|
psi = 0.129*[# 1]+0.045*[# 2]+0.045*[# 5]+0.043*[# 3]+0.043*[# 4]
|
|
+0.043*[# 6]
|
|
|psi|^2 = 0.349
|
|
==== e( 7) = 22.37441 eV ====
|
|
psi = 0.619*[# 1]+0.048*[# 3]+0.048*[# 4]+0.048*[# 6]
|
|
|psi|^2 = 0.762
|
|
==== e( 8) = 33.14515 eV ====
|
|
psi = 0.020*[# 1]
|
|
|psi|^2 = 0.023
|
|
|
|
k = 0.5000000000 -0.1666666667 0.5000000000
|
|
==== e( 1) = 10.80734 eV ====
|
|
psi = 0.415*[# 1]+0.183*[# 3]+0.183*[# 4]+0.183*[# 6]+0.014*[# 2]
|
|
+0.014*[# 5]
|
|
|psi|^2 = 0.990
|
|
==== e( 2) = 12.84698 eV ====
|
|
psi = 0.295*[# 2]+0.295*[# 5]+0.093*[# 1]+0.090*[# 3]+0.090*[# 4]
|
|
+0.090*[# 6]
|
|
|psi|^2 = 0.952
|
|
==== e( 3) = 13.03628 eV ====
|
|
psi = 0.262*[# 3]+0.262*[# 4]+0.262*[# 6]+0.086*[# 2]+0.086*[# 5]
|
|
+0.030*[# 1]
|
|
|psi|^2 = 0.988
|
|
==== e( 4) = 13.75652 eV ====
|
|
psi = 0.356*[# 2]+0.356*[# 5]+0.096*[# 3]+0.096*[# 4]+0.096*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 5) = 14.93623 eV ====
|
|
psi = 0.238*[# 3]+0.238*[# 4]+0.238*[# 6]+0.143*[# 2]+0.143*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 16.87801 eV ====
|
|
psi = 0.352*[# 1]+0.119*[# 3]+0.119*[# 4]+0.119*[# 6]+0.104*[# 2]
|
|
+0.104*[# 5]
|
|
|psi|^2 = 0.916
|
|
==== e( 7) = 25.04294 eV ====
|
|
psi = 0.087*[# 1]+0.013*[# 3]+0.013*[# 4]+0.013*[# 6]
|
|
|psi|^2 = 0.126
|
|
==== e( 8) = 32.62839 eV ====
|
|
psi = 0.010*[# 1]
|
|
|psi|^2 = 0.013
|
|
|
|
k = 0.4166666667 -0.0833333333 0.4166666667
|
|
==== e( 1) = 9.88044 eV ====
|
|
psi = 0.784*[# 1]+0.059*[# 3]+0.059*[# 4]+0.059*[# 6]+0.016*[# 2]
|
|
+0.016*[# 5]
|
|
|psi|^2 = 0.994
|
|
==== e( 2) = 12.60658 eV ====
|
|
psi = 0.315*[# 3]+0.315*[# 4]+0.315*[# 6]+0.031*[# 1]+0.007*[# 2]
|
|
+0.007*[# 5]
|
|
|psi|^2 = 0.989
|
|
==== e( 3) = 13.22781 eV ====
|
|
psi = 0.289*[# 2]+0.289*[# 5]+0.137*[# 3]+0.137*[# 4]+0.137*[# 6]
|
|
+0.008*[# 1]
|
|
|psi|^2 = 0.996
|
|
==== e( 4) = 13.89091 eV ====
|
|
psi = 0.354*[# 2]+0.354*[# 5]+0.097*[# 3]+0.097*[# 4]+0.097*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 5) = 14.46521 eV ====
|
|
psi = 0.236*[# 3]+0.236*[# 4]+0.236*[# 6]+0.146*[# 2]+0.146*[# 5]
|
|
|psi|^2 = 1.000
|
|
==== e( 6) = 15.94913 eV ====
|
|
psi = 0.188*[# 2]+0.188*[# 5]+0.163*[# 1]+0.151*[# 3]+0.151*[# 4]
|
|
+0.151*[# 6]
|
|
|psi|^2 = 0.991
|
|
==== e( 7) = 28.77401 eV ====
|
|
psi = 0.007*[# 1]+0.004*[# 3]+0.004*[# 4]+0.004*[# 6]
|
|
|psi|^2 = 0.018
|
|
==== e( 8) = 32.63063 eV ====
|
|
psi = 0.003*[# 1]
|
|
|psi|^2 = 0.006
|
|
|
|
k = 0.3333333333 0.0000000000 0.3333333333
|
|
==== e( 1) = 8.59475 eV ====
|
|
psi = 0.938*[# 1]+0.016*[# 3]+0.016*[# 4]+0.016*[# 6]+0.006*[# 2]
|
|
+0.006*[# 5]
|
|
|psi|^2 = 0.998
|
|
==== e( 2) = 12.68390 eV ====
|
|
psi = 0.332*[# 3]+0.332*[# 4]+0.332*[# 6]
|
|
|psi|^2 = 0.996
|
|
==== e( 3) = 13.48618 eV ====
|
|
psi = 0.214*[# 2]+0.214*[# 5]+0.187*[# 3]+0.187*[# 4]+0.187*[# 6]
|
|
+0.008*[# 1]
|
|
|psi|^2 = 0.998
|
|
==== e( 4) = 13.99235 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 5) = 14.12854 eV ====
|
|
psi = 0.500*[# 2]+0.500*[# 5]
|
|
|psi|^2 = 1.000
|
|
==== e( 6) = 15.29089 eV ====
|
|
psi = 0.279*[# 2]+0.279*[# 5]+0.130*[# 3]+0.130*[# 4]+0.130*[# 6]
|
|
+0.051*[# 1]
|
|
|psi|^2 = 0.998
|
|
==== e( 7) = 32.70883 eV ====
|
|
psi = 0.001*[# 3]+0.001*[# 4]+0.001*[# 6]
|
|
|psi|^2 = 0.004
|
|
==== e( 8) = 33.40251 eV ====
|
|
psi = 0.001*[# 1]
|
|
|psi|^2 = 0.003
|
|
|
|
k = 0.0000000000 0.5000000000 0.0000000000
|
|
==== e( 1) = 8.85223 eV ====
|
|
psi = 0.887*[# 1]+0.055*[# 2]+0.055*[# 5]
|
|
|psi|^2 = 0.997
|
|
==== e( 2) = 12.25236 eV ====
|
|
psi = 0.332*[# 3]+0.332*[# 4]+0.332*[# 6]
|
|
|psi|^2 = 0.997
|
|
==== e( 3) = 13.82736 eV ====
|
|
psi = 0.444*[# 2]+0.444*[# 5]+0.109*[# 1]
|
|
|psi|^2 = 0.998
|
|
==== e( 4) = 14.34275 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 14.34275 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 15.01378 eV ====
|
|
psi = 0.500*[# 2]+0.500*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 7) = 35.80112 eV ====
|
|
psi =
|
|
|psi|^2 = 0.001
|
|
==== e( 8) = 35.80112 eV ====
|
|
psi =
|
|
|psi|^2 = 0.001
|
|
|
|
k = -0.0833333333 0.5833333333 -0.0833333333
|
|
==== e( 1) = 9.76677 eV ====
|
|
psi = 0.723*[# 1]+0.128*[# 2]+0.128*[# 5]+0.005*[# 3]+0.005*[# 4]
|
|
+0.005*[# 6]
|
|
|psi|^2 = 0.996
|
|
==== e( 2) = 12.02302 eV ====
|
|
psi = 0.331*[# 3]+0.331*[# 4]+0.331*[# 6]+0.001*[# 2]+0.001*[# 5]
|
|
|psi|^2 = 0.995
|
|
==== e( 3) = 13.66346 eV ====
|
|
psi = 0.294*[# 2]+0.294*[# 5]+0.150*[# 1]+0.086*[# 3]+0.086*[# 4]
|
|
+0.086*[# 6]
|
|
|psi|^2 = 0.996
|
|
==== e( 4) = 14.49804 eV ====
|
|
psi = 0.260*[# 3]+0.260*[# 4]+0.260*[# 6]+0.110*[# 2]+0.110*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 14.98398 eV ====
|
|
psi = 0.243*[# 3]+0.243*[# 4]+0.243*[# 6]+0.118*[# 1]+0.074*[# 2]
|
|
+0.074*[# 5]
|
|
|psi|^2 = 0.996
|
|
==== e( 6) = 15.21219 eV ====
|
|
psi = 0.390*[# 2]+0.390*[# 5]+0.073*[# 3]+0.073*[# 4]+0.073*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 7) = 32.16920 eV ====
|
|
psi =
|
|
|psi|^2 = 0.004
|
|
==== e( 8) = 34.63959 eV ====
|
|
psi = 0.001*[# 2]+0.001*[# 5]
|
|
|psi|^2 = 0.004
|
|
|
|
k = -0.1666666667 0.6666666667 -0.1666666667
|
|
==== e( 1) = 10.65228 eV ====
|
|
psi = 0.443*[# 1]+0.222*[# 2]+0.222*[# 5]+0.034*[# 3]+0.034*[# 4]
|
|
+0.034*[# 6]
|
|
|psi|^2 = 0.991
|
|
==== e( 2) = 11.93865 eV ====
|
|
psi = 0.305*[# 3]+0.305*[# 4]+0.305*[# 6]+0.034*[# 2]+0.034*[# 5]
|
|
+0.007*[# 1]
|
|
|psi|^2 = 0.990
|
|
==== e( 3) = 13.43294 eV ====
|
|
psi = 0.173*[# 3]+0.173*[# 4]+0.173*[# 6]+0.162*[# 2]+0.162*[# 5]
|
|
+0.149*[# 1]
|
|
|psi|^2 = 0.992
|
|
==== e( 4) = 14.42840 eV ====
|
|
psi = 0.247*[# 2]+0.247*[# 5]+0.169*[# 3]+0.169*[# 4]+0.169*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 15.46344 eV ====
|
|
psi = 0.253*[# 2]+0.253*[# 5]+0.164*[# 3]+0.164*[# 4]+0.164*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 16.26098 eV ====
|
|
psi = 0.360*[# 1]+0.150*[# 3]+0.150*[# 4]+0.150*[# 6]+0.079*[# 2]
|
|
+0.079*[# 5]
|
|
|psi|^2 = 0.967
|
|
==== e( 7) = 28.17382 eV ====
|
|
psi = 0.016*[# 1]+0.003*[# 3]+0.003*[# 4]+0.003*[# 6]
|
|
|psi|^2 = 0.027
|
|
==== e( 8) = 32.63225 eV ====
|
|
psi = 0.009*[# 1]+0.002*[# 2]+0.002*[# 5]
|
|
|psi|^2 = 0.014
|
|
|
|
k = 0.7500000000 -0.2500000000 0.7500000000
|
|
==== e( 1) = 11.24292 eV ====
|
|
psi = 0.203*[# 2]+0.203*[# 5]+0.182*[# 1]+0.133*[# 3]+0.133*[# 4]
|
|
+0.133*[# 6]
|
|
|psi|^2 = 0.988
|
|
==== e( 2) = 12.00474 eV ====
|
|
psi = 0.202*[# 2]+0.202*[# 5]+0.187*[# 3]+0.187*[# 4]+0.187*[# 6]
|
|
+0.005*[# 1]
|
|
|psi|^2 = 0.970
|
|
==== e( 3) = 13.29053 eV ====
|
|
psi = 0.261*[# 3]+0.261*[# 4]+0.261*[# 6]+0.100*[# 1]+0.048*[# 2]
|
|
+0.048*[# 5]
|
|
|psi|^2 = 0.978
|
|
==== e( 4) = 14.29584 eV ====
|
|
psi = 0.325*[# 2]+0.325*[# 5]+0.117*[# 3]+0.117*[# 4]+0.117*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 15.53321 eV ====
|
|
psi = 0.216*[# 3]+0.216*[# 4]+0.216*[# 6]+0.175*[# 2]+0.175*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 18.17326 eV ====
|
|
psi = 0.451*[# 1]+0.071*[# 3]+0.071*[# 4]+0.071*[# 6]+0.043*[# 2]
|
|
+0.043*[# 5]
|
|
|psi|^2 = 0.751
|
|
==== e( 7) = 24.59340 eV ====
|
|
psi = 0.183*[# 1]+0.013*[# 3]+0.013*[# 4]+0.013*[# 6]
|
|
|psi|^2 = 0.223
|
|
==== e( 8) = 30.94088 eV ====
|
|
psi = 0.044*[# 1]+0.003*[# 2]+0.003*[# 5]
|
|
|psi|^2 = 0.052
|
|
|
|
k = 0.6666666667 -0.1666666667 0.6666666667
|
|
==== e( 1) = 11.55772 eV ====
|
|
psi = 0.270*[# 3]+0.270*[# 4]+0.270*[# 6]+0.100*[# 1]+0.042*[# 2]
|
|
+0.042*[# 5]
|
|
|psi|^2 = 0.994
|
|
==== e( 2) = 12.12334 eV ====
|
|
psi = 0.434*[# 2]+0.434*[# 5]+0.027*[# 3]+0.027*[# 4]+0.027*[# 6]
|
|
+0.002*[# 1]
|
|
|psi|^2 = 0.951
|
|
==== e( 3) = 13.16670 eV ====
|
|
psi = 0.314*[# 3]+0.314*[# 4]+0.314*[# 6]+0.009*[# 1]+0.002*[# 2]
|
|
+0.002*[# 5]
|
|
|psi|^2 = 0.954
|
|
==== e( 4) = 14.18130 eV ====
|
|
psi = 0.382*[# 2]+0.382*[# 5]+0.078*[# 3]+0.078*[# 4]+0.078*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 15.35172 eV ====
|
|
psi = 0.255*[# 3]+0.255*[# 4]+0.255*[# 6]+0.117*[# 2]+0.117*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 19.95242 eV ====
|
|
psi = 0.018*[# 2]+0.018*[# 5]+0.016*[# 3]+0.016*[# 4]+0.016*[# 6]
|
|
+0.003*[# 1]
|
|
|psi|^2 = 0.088
|
|
==== e( 7) = 22.37531 eV ====
|
|
psi = 0.736*[# 1]+0.039*[# 3]+0.039*[# 4]+0.039*[# 6]
|
|
|psi|^2 = 0.854
|
|
==== e( 8) = 29.67966 eV ====
|
|
psi = 0.099*[# 1]+0.003*[# 2]+0.003*[# 5]+0.001*[# 3]+0.001*[# 4]
|
|
+0.001*[# 6]
|
|
|psi|^2 = 0.108
|
|
|
|
k = 0.5833333333 -0.0833333333 0.5833333333
|
|
==== e( 1) = 11.56728 eV ====
|
|
psi = 0.241*[# 3]+0.241*[# 4]+0.241*[# 6]+0.231*[# 1]+0.014*[# 2]
|
|
+0.014*[# 5]
|
|
|psi|^2 = 0.982
|
|
==== e( 2) = 12.39442 eV ====
|
|
psi = 0.445*[# 2]+0.445*[# 5]+0.024*[# 3]+0.024*[# 4]+0.024*[# 6]
|
|
+0.011*[# 1]
|
|
|psi|^2 = 0.973
|
|
==== e( 3) = 12.83505 eV ====
|
|
psi = 0.320*[# 3]+0.320*[# 4]+0.320*[# 6]+0.011*[# 1]+0.001*[# 2]
|
|
+0.001*[# 5]
|
|
|psi|^2 = 0.974
|
|
==== e( 4) = 14.11709 eV ====
|
|
psi = 0.443*[# 2]+0.443*[# 5]+0.038*[# 3]+0.038*[# 4]+0.038*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 14.98484 eV ====
|
|
psi = 0.295*[# 3]+0.295*[# 4]+0.295*[# 6]+0.057*[# 2]+0.057*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 18.54761 eV ====
|
|
psi = 0.513*[# 1]+0.067*[# 3]+0.067*[# 4]+0.067*[# 6]+0.038*[# 2]
|
|
+0.038*[# 5]
|
|
|psi|^2 = 0.789
|
|
==== e( 7) = 24.61674 eV ====
|
|
psi = 0.124*[# 1]+0.012*[# 3]+0.012*[# 4]+0.012*[# 6]
|
|
|psi|^2 = 0.160
|
|
==== e( 8) = 28.95293 eV ====
|
|
psi = 0.081*[# 1]+0.002*[# 3]+0.002*[# 4]+0.002*[# 6]+0.001*[# 2]
|
|
+0.001*[# 5]
|
|
|psi|^2 = 0.091
|
|
|
|
k = 0.5000000000 0.0000000000 0.5000000000
|
|
==== e( 1) = 10.97930 eV ====
|
|
psi = 0.557*[# 1]+0.118*[# 3]+0.118*[# 4]+0.118*[# 6]+0.036*[# 2]
|
|
+0.036*[# 5]
|
|
|psi|^2 = 0.984
|
|
==== e( 2) = 12.54085 eV ====
|
|
psi = 0.329*[# 3]+0.329*[# 4]+0.329*[# 6]
|
|
|psi|^2 = 0.988
|
|
==== e( 3) = 12.82294 eV ====
|
|
psi = 0.360*[# 2]+0.360*[# 5]+0.088*[# 3]+0.088*[# 4]+0.088*[# 6]
|
|
+0.008*[# 1]
|
|
|psi|^2 = 0.991
|
|
==== e( 4) = 14.07379 eV ====
|
|
psi = 0.500*[# 2]+0.500*[# 5]
|
|
|psi|^2 = 1.000
|
|
==== e( 5) = 14.59716 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 6) = 17.01728 eV ====
|
|
psi = 0.383*[# 1]+0.124*[# 3]+0.124*[# 4]+0.124*[# 6]+0.103*[# 2]
|
|
+0.103*[# 5]
|
|
|psi|^2 = 0.961
|
|
==== e( 7) = 27.81283 eV ====
|
|
psi = 0.004*[# 3]+0.004*[# 4]+0.004*[# 6]
|
|
|psi|^2 = 0.012
|
|
==== e( 8) = 29.17941 eV ====
|
|
psi = 0.041*[# 1]+0.003*[# 3]+0.003*[# 4]+0.003*[# 6]
|
|
|psi|^2 = 0.050
|
|
|
|
k = 0.0000000000 0.6666666667 0.0000000000
|
|
==== e( 1) = 10.19067 eV ====
|
|
psi = 0.497*[# 1]+0.249*[# 2]+0.249*[# 5]
|
|
|psi|^2 = 0.995
|
|
==== e( 2) = 11.73952 eV ====
|
|
psi = 0.332*[# 3]+0.332*[# 4]+0.332*[# 6]
|
|
|psi|^2 = 0.995
|
|
==== e( 3) = 14.40212 eV ====
|
|
psi = 0.485*[# 1]+0.248*[# 2]+0.248*[# 5]
|
|
|psi|^2 = 0.981
|
|
==== e( 4) = 14.95550 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 14.95550 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 15.22397 eV ====
|
|
psi = 0.499*[# 2]+0.499*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 7) = 32.04679 eV ====
|
|
psi = 0.005*[# 1]+0.003*[# 2]+0.003*[# 5]
|
|
|psi|^2 = 0.011
|
|
==== e( 8) = 33.26388 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
|
|
k = -0.0833333333 0.7500000000 -0.0833333333
|
|
==== e( 1) = 10.59112 eV ====
|
|
psi = 0.356*[# 2]+0.356*[# 5]+0.272*[# 1]+0.003*[# 3]+0.003*[# 4]
|
|
+0.003*[# 6]
|
|
|psi|^2 = 0.993
|
|
==== e( 2) = 11.59096 eV ====
|
|
psi = 0.330*[# 3]+0.330*[# 4]+0.330*[# 6]+0.002*[# 2]+0.002*[# 5]
|
|
|psi|^2 = 0.994
|
|
==== e( 3) = 14.40505 eV ====
|
|
psi = 0.240*[# 1]+0.199*[# 3]+0.199*[# 4]+0.199*[# 6]+0.071*[# 2]
|
|
+0.071*[# 5]
|
|
|psi|^2 = 0.977
|
|
==== e( 4) = 14.99911 eV ====
|
|
psi = 0.248*[# 2]+0.248*[# 5]+0.167*[# 3]+0.167*[# 4]+0.167*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 15.46100 eV ====
|
|
psi = 0.251*[# 2]+0.251*[# 5]+0.166*[# 3]+0.166*[# 4]+0.166*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 16.21405 eV ====
|
|
psi = 0.425*[# 1]+0.132*[# 3]+0.132*[# 4]+0.132*[# 6]+0.065*[# 2]
|
|
+0.065*[# 5]
|
|
|psi|^2 = 0.951
|
|
==== e( 7) = 29.79288 eV ====
|
|
psi = 0.015*[# 1]+0.005*[# 2]+0.005*[# 5]
|
|
|psi|^2 = 0.026
|
|
==== e( 8) = 30.57684 eV ====
|
|
psi = 0.022*[# 1]+0.001*[# 2]
|
|
|psi|^2 = 0.027
|
|
|
|
k = 0.8333333333 -0.1666666667 0.8333333333
|
|
==== e( 1) = 10.97423 eV ====
|
|
psi = 0.411*[# 2]+0.411*[# 5]+0.120*[# 1]+0.016*[# 3]+0.016*[# 4]
|
|
+0.016*[# 6]
|
|
|psi|^2 = 0.989
|
|
==== e( 2) = 11.61503 eV ====
|
|
psi = 0.315*[# 3]+0.315*[# 4]+0.315*[# 6]+0.021*[# 2]+0.021*[# 5]
|
|
|psi|^2 = 0.989
|
|
==== e( 3) = 14.03178 eV ====
|
|
psi = 0.269*[# 3]+0.269*[# 4]+0.269*[# 6]+0.110*[# 1]+0.023*[# 2]
|
|
+0.023*[# 5]
|
|
|psi|^2 = 0.964
|
|
==== e( 4) = 14.86951 eV ====
|
|
psi = 0.363*[# 2]+0.363*[# 5]+0.091*[# 3]+0.091*[# 4]+0.091*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 15.57330 eV ====
|
|
psi = 0.242*[# 3]+0.242*[# 4]+0.242*[# 6]+0.136*[# 2]+0.136*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 18.34407 eV ====
|
|
psi = 0.496*[# 1]+0.061*[# 3]+0.061*[# 4]+0.061*[# 6]+0.034*[# 2]
|
|
+0.034*[# 5]
|
|
|psi|^2 = 0.745
|
|
==== e( 7) = 26.79381 eV ====
|
|
psi = 0.042*[# 1]+0.003*[# 3]+0.003*[# 4]+0.003*[# 6]
|
|
|psi|^2 = 0.052
|
|
==== e( 8) = 28.25095 eV ====
|
|
psi = 0.178*[# 1]+0.010*[# 2]+0.010*[# 5]
|
|
|psi|^2 = 0.201
|
|
|
|
k = 0.7500000000 -0.0833333333 0.7500000000
|
|
==== e( 1) = 11.38086 eV ====
|
|
psi = 0.396*[# 2]+0.396*[# 5]+0.052*[# 3]+0.052*[# 4]+0.052*[# 6]
|
|
+0.042*[# 1]
|
|
|psi|^2 = 0.987
|
|
==== e( 2) = 11.76451 eV ====
|
|
psi = 0.270*[# 3]+0.270*[# 4]+0.270*[# 6]+0.080*[# 2]+0.080*[# 5]
|
|
+0.006*[# 1]
|
|
|psi|^2 = 0.977
|
|
==== e( 3) = 13.56691 eV ====
|
|
psi = 0.310*[# 3]+0.310*[# 4]+0.310*[# 6]+0.019*[# 1]+0.003*[# 2]
|
|
+0.003*[# 5]
|
|
|psi|^2 = 0.955
|
|
==== e( 4) = 14.69610 eV ====
|
|
psi = 0.449*[# 2]+0.449*[# 5]+0.034*[# 3]+0.034*[# 4]+0.034*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 15.43018 eV ====
|
|
psi = 0.299*[# 3]+0.299*[# 4]+0.299*[# 6]+0.051*[# 2]+0.051*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 20.89553 eV ====
|
|
psi = 0.131*[# 1]+0.021*[# 3]+0.021*[# 4]+0.021*[# 6]+0.009*[# 2]
|
|
+0.009*[# 5]
|
|
|psi|^2 = 0.212
|
|
==== e( 7) = 23.58152 eV ====
|
|
psi = 0.314*[# 1]+0.011*[# 3]+0.011*[# 4]+0.011*[# 6]
|
|
|psi|^2 = 0.349
|
|
==== e( 8) = 27.01267 eV ====
|
|
psi = 0.412*[# 1]+0.012*[# 2]+0.012*[# 5]+0.002*[# 3]+0.002*[# 4]
|
|
+0.002*[# 6]
|
|
|psi|^2 = 0.441
|
|
|
|
k = 0.6666666667 0.0000000000 0.6666666667
|
|
==== e( 1) = 11.79794 eV ====
|
|
psi = 0.243*[# 3]+0.243*[# 4]+0.243*[# 6]+0.103*[# 2]+0.103*[# 5]
|
|
+0.059*[# 1]
|
|
|psi|^2 = 0.995
|
|
==== e( 2) = 11.93818 eV ====
|
|
psi = 0.383*[# 2]+0.383*[# 5]+0.058*[# 3]+0.058*[# 4]+0.058*[# 6]
|
|
+0.022*[# 1]
|
|
|psi|^2 = 0.961
|
|
==== e( 3) = 13.06202 eV ====
|
|
psi = 0.323*[# 3]+0.323*[# 4]+0.323*[# 6]
|
|
|psi|^2 = 0.970
|
|
==== e( 4) = 14.45898 eV ====
|
|
psi = 0.500*[# 2]+0.500*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 15.16667 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 20.71800 eV ====
|
|
psi = 0.477*[# 1]+0.028*[# 3]+0.028*[# 4]+0.028*[# 6]+0.008*[# 2]
|
|
+0.008*[# 5]
|
|
|psi|^2 = 0.577
|
|
==== e( 7) = 23.54631 eV ====
|
|
psi = 0.010*[# 3]+0.010*[# 4]+0.010*[# 6]
|
|
|psi|^2 = 0.030
|
|
==== e( 8) = 26.79156 eV ====
|
|
psi = 0.387*[# 1]+0.006*[# 2]+0.006*[# 5]+0.004*[# 3]+0.004*[# 4]
|
|
+0.004*[# 6]
|
|
|psi|^2 = 0.412
|
|
|
|
k = 0.0000000000 0.8333333333 0.0000000000
|
|
==== e( 1) = 10.55271 eV ====
|
|
psi = 0.419*[# 2]+0.419*[# 5]+0.156*[# 1]
|
|
|psi|^2 = 0.994
|
|
==== e( 2) = 11.37933 eV ====
|
|
psi = 0.331*[# 3]+0.331*[# 4]+0.331*[# 6]
|
|
|psi|^2 = 0.994
|
|
==== e( 3) = 15.38027 eV ====
|
|
psi = 0.499*[# 2]+0.499*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 4) = 15.48037 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 15.48037 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 16.39846 eV ====
|
|
psi = 0.661*[# 1]+0.067*[# 2]+0.067*[# 5]
|
|
|psi|^2 = 0.794
|
|
==== e( 7) = 27.74422 eV ====
|
|
psi = 0.123*[# 1]+0.014*[# 2]+0.014*[# 5]
|
|
|psi|^2 = 0.152
|
|
==== e( 8) = 31.55360 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
|
|
k = 0.9166666667 -0.0833333333 0.9166666667
|
|
==== e( 1) = 10.66742 eV ====
|
|
psi = 0.451*[# 2]+0.451*[# 5]+0.089*[# 1]
|
|
|psi|^2 = 0.992
|
|
==== e( 2) = 11.34946 eV ====
|
|
psi = 0.330*[# 3]+0.330*[# 4]+0.330*[# 6]
|
|
|psi|^2 = 0.993
|
|
==== e( 3) = 15.09428 eV ====
|
|
psi = 0.300*[# 3]+0.300*[# 4]+0.300*[# 6]+0.036*[# 1]+0.004*[# 2]
|
|
+0.004*[# 5]
|
|
|psi|^2 = 0.943
|
|
==== e( 4) = 15.30588 eV ====
|
|
psi = 0.460*[# 2]+0.460*[# 5]+0.026*[# 3]+0.026*[# 4]+0.026*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 15.63233 eV ====
|
|
psi = 0.306*[# 3]+0.306*[# 4]+0.306*[# 6]+0.040*[# 2]+0.040*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 18.14243 eV ====
|
|
psi = 0.303*[# 1]+0.033*[# 3]+0.033*[# 4]+0.033*[# 6]+0.017*[# 2]
|
|
+0.017*[# 5]
|
|
|psi|^2 = 0.435
|
|
==== e( 7) = 26.23996 eV ====
|
|
psi = 0.411*[# 1]+0.027*[# 2]+0.027*[# 5]
|
|
|psi|^2 = 0.465
|
|
==== e( 8) = 29.44493 eV ====
|
|
psi = 0.054*[# 1]
|
|
|psi|^2 = 0.058
|
|
|
|
k = 0.8333333333 0.0000000000 0.8333333333
|
|
==== e( 1) = 10.95549 eV ====
|
|
psi = 0.459*[# 2]+0.459*[# 5]+0.051*[# 1]+0.006*[# 3]+0.006*[# 4]
|
|
+0.006*[# 6]
|
|
|psi|^2 = 0.990
|
|
==== e( 2) = 11.50385 eV ====
|
|
psi = 0.323*[# 3]+0.323*[# 4]+0.323*[# 6]+0.010*[# 2]+0.010*[# 5]
|
|
|psi|^2 = 0.989
|
|
==== e( 3) = 14.34844 eV ====
|
|
psi = 0.309*[# 3]+0.309*[# 4]+0.309*[# 6]
|
|
|psi|^2 = 0.928
|
|
==== e( 4) = 15.09836 eV ====
|
|
psi = 0.499*[# 2]+0.499*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 15.55698 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 19.99369 eV ====
|
|
psi = 0.024*[# 3]+0.024*[# 4]+0.024*[# 6]
|
|
|psi|^2 = 0.071
|
|
==== e( 7) = 25.54149 eV ====
|
|
psi = 0.287*[# 1]+0.022*[# 2]+0.022*[# 5]
|
|
|psi|^2 = 0.332
|
|
==== e( 8) = 26.58796 eV ====
|
|
psi = 0.545*[# 1]+0.008*[# 2]+0.008*[# 5]+0.003*[# 3]+0.003*[# 4]
|
|
+0.003*[# 6]
|
|
|psi|^2 = 0.571
|
|
|
|
k = 0.0000000000 -1.0000000000 0.0000000000
|
|
==== e( 1) = 10.55480 eV ====
|
|
psi = 0.457*[# 2]+0.457*[# 5]+0.079*[# 1]
|
|
|psi|^2 = 0.994
|
|
==== e( 2) = 11.25076 eV ====
|
|
psi = 0.331*[# 3]+0.331*[# 4]+0.331*[# 6]
|
|
|psi|^2 = 0.994
|
|
==== e( 3) = 15.43801 eV ====
|
|
psi = 0.499*[# 2]+0.499*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 4) = 15.69361 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 15.69361 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 17.89389 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 7) = 25.56024 eV ====
|
|
psi = 0.755*[# 1]+0.042*[# 2]+0.042*[# 5]
|
|
|psi|^2 = 0.838
|
|
==== e( 8) = 30.93988 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
|
|
k = -0.1666666667 0.3333333333 0.0000000000
|
|
==== e( 1) = 7.61289 eV ====
|
|
psi = 0.979*[# 1]+0.005*[# 2]+0.005*[# 5]+0.003*[# 3]+0.003*[# 4]
|
|
+0.003*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 2) = 12.78528 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.998
|
|
==== e( 3) = 13.65401 eV ====
|
|
psi = 0.237*[# 3]+0.237*[# 4]+0.237*[# 6]+0.143*[# 2]+0.143*[# 5]
|
|
+0.001*[# 1]
|
|
|psi|^2 = 0.999
|
|
==== e( 4) = 13.83495 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 1.000
|
|
==== e( 5) = 14.23770 eV ====
|
|
psi = 0.432*[# 2]+0.432*[# 5]+0.041*[# 3]+0.041*[# 4]+0.041*[# 6]
|
|
+0.013*[# 1]
|
|
|psi|^2 = 1.000
|
|
==== e( 6) = 14.87447 eV ====
|
|
psi = 0.419*[# 2]+0.419*[# 5]+0.052*[# 3]+0.052*[# 4]+0.052*[# 6]
|
|
+0.006*[# 1]
|
|
|psi|^2 = 0.999
|
|
==== e( 7) = 35.47536 eV ====
|
|
psi =
|
|
|psi|^2 = 0.002
|
|
==== e( 8) = 36.18863 eV ====
|
|
psi =
|
|
|psi|^2 = 0.001
|
|
|
|
k = -0.2500000000 0.4166666667 -0.0833333333
|
|
==== e( 1) = 8.80877 eV ====
|
|
psi = 0.915*[# 1]+0.018*[# 3]+0.018*[# 4]+0.018*[# 6]+0.015*[# 2]
|
|
+0.015*[# 5]
|
|
|psi|^2 = 0.998
|
|
==== e( 2) = 12.59167 eV ====
|
|
psi = 0.326*[# 3]+0.326*[# 4]+0.326*[# 6]+0.011*[# 1]+0.002*[# 2]
|
|
+0.002*[# 5]
|
|
|psi|^2 = 0.995
|
|
==== e( 3) = 13.45993 eV ====
|
|
psi = 0.267*[# 2]+0.267*[# 5]+0.155*[# 3]+0.155*[# 4]+0.155*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 4) = 13.93093 eV ====
|
|
psi = 0.226*[# 3]+0.226*[# 4]+0.226*[# 6]+0.159*[# 2]+0.159*[# 5]
|
|
+0.004*[# 1]
|
|
|psi|^2 = 1.000
|
|
==== e( 5) = 14.43609 eV ====
|
|
psi = 0.271*[# 2]+0.271*[# 5]+0.145*[# 3]+0.145*[# 4]+0.145*[# 6]
|
|
+0.023*[# 1]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 15.25325 eV ====
|
|
psi = 0.286*[# 2]+0.286*[# 5]+0.128*[# 3]+0.128*[# 4]+0.128*[# 6]
|
|
+0.044*[# 1]
|
|
|psi|^2 = 0.998
|
|
==== e( 7) = 31.35092 eV ====
|
|
psi = 0.002*[# 3]+0.002*[# 4]+0.002*[# 6]
|
|
|psi|^2 = 0.006
|
|
==== e( 8) = 35.09250 eV ====
|
|
psi =
|
|
|psi|^2 = 0.002
|
|
|
|
k = -0.3333333333 0.5000000000 -0.1666666667
|
|
==== e( 1) = 10.06478 eV ====
|
|
psi = 0.687*[# 1]+0.084*[# 3]+0.084*[# 4]+0.084*[# 6]+0.027*[# 2]
|
|
+0.027*[# 5]
|
|
|psi|^2 = 0.994
|
|
==== e( 2) = 12.63049 eV ====
|
|
psi = 0.264*[# 3]+0.264*[# 4]+0.264*[# 6]+0.088*[# 1]+0.050*[# 2]
|
|
+0.050*[# 5]
|
|
|psi|^2 = 0.979
|
|
==== e( 3) = 13.20651 eV ====
|
|
psi = 0.274*[# 2]+0.274*[# 5]+0.149*[# 3]+0.149*[# 4]+0.149*[# 6]
|
|
+0.003*[# 1]
|
|
|psi|^2 = 0.999
|
|
==== e( 4) = 13.81000 eV ====
|
|
psi = 0.272*[# 2]+0.272*[# 5]+0.150*[# 3]+0.150*[# 4]+0.150*[# 6]
|
|
+0.007*[# 1]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 14.91341 eV ====
|
|
psi = 0.200*[# 2]+0.200*[# 5]+0.191*[# 3]+0.191*[# 4]+0.191*[# 6]
|
|
+0.023*[# 1]
|
|
|psi|^2 = 0.997
|
|
==== e( 6) = 15.86060 eV ====
|
|
psi = 0.177*[# 2]+0.177*[# 5]+0.167*[# 1]+0.155*[# 3]+0.155*[# 4]
|
|
+0.155*[# 6]
|
|
|psi|^2 = 0.986
|
|
==== e( 7) = 27.27194 eV ====
|
|
psi = 0.016*[# 1]+0.006*[# 3]+0.006*[# 4]+0.006*[# 6]
|
|
|psi|^2 = 0.034
|
|
==== e( 8) = 34.72524 eV ====
|
|
psi = 0.001*[# 1]
|
|
|psi|^2 = 0.003
|
|
|
|
k = 0.5833333333 -0.4166666667 0.7500000000
|
|
==== e( 1) = 10.77946 eV ====
|
|
psi = 0.313*[# 1]+0.216*[# 3]+0.216*[# 4]+0.216*[# 6]+0.015*[# 2]
|
|
+0.015*[# 5]
|
|
|psi|^2 = 0.992
|
|
==== e( 2) = 12.84525 eV ====
|
|
psi = 0.391*[# 2]+0.391*[# 5]+0.043*[# 1]+0.042*[# 3]+0.042*[# 4]
|
|
+0.042*[# 6]
|
|
|psi|^2 = 0.953
|
|
==== e( 3) = 13.27743 eV ====
|
|
psi = 0.277*[# 3]+0.277*[# 4]+0.277*[# 6]+0.090*[# 1]+0.013*[# 2]
|
|
+0.013*[# 5]
|
|
|psi|^2 = 0.947
|
|
==== e( 4) = 13.68719 eV ====
|
|
psi = 0.306*[# 2]+0.306*[# 5]+0.126*[# 3]+0.126*[# 4]+0.126*[# 6]
|
|
+0.007*[# 1]
|
|
|psi|^2 = 0.997
|
|
==== e( 5) = 15.29511 eV ====
|
|
psi = 0.208*[# 3]+0.208*[# 4]+0.208*[# 6]+0.184*[# 2]+0.184*[# 5]
|
|
+0.003*[# 1]
|
|
|psi|^2 = 0.996
|
|
==== e( 6) = 16.85177 eV ====
|
|
psi = 0.325*[# 1]+0.105*[# 3]+0.105*[# 4]+0.105*[# 6]+0.091*[# 2]
|
|
+0.091*[# 5]
|
|
|psi|^2 = 0.822
|
|
==== e( 7) = 23.82105 eV ====
|
|
psi = 0.193*[# 1]+0.023*[# 3]+0.023*[# 4]+0.023*[# 6]
|
|
|psi|^2 = 0.262
|
|
==== e( 8) = 34.79518 eV ====
|
|
psi = 0.003*[# 1]
|
|
|psi|^2 = 0.005
|
|
|
|
k = 0.5000000000 -0.3333333333 0.6666666667
|
|
==== e( 1) = 10.93619 eV ====
|
|
psi = 0.273*[# 3]+0.273*[# 4]+0.273*[# 6]+0.175*[# 1]
|
|
|psi|^2 = 0.995
|
|
==== e( 2) = 12.81063 eV ====
|
|
psi = 0.432*[# 2]+0.432*[# 5]+0.029*[# 3]+0.029*[# 4]+0.029*[# 6]
|
|
|psi|^2 = 0.950
|
|
==== e( 3) = 13.57872 eV ====
|
|
psi = 0.266*[# 3]+0.266*[# 4]+0.266*[# 6]+0.018*[# 2]+0.018*[# 5]
|
|
|psi|^2 = 0.834
|
|
==== e( 4) = 13.62645 eV ====
|
|
psi = 0.324*[# 2]+0.324*[# 5]+0.117*[# 3]+0.117*[# 4]+0.117*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 15.41997 eV ====
|
|
psi = 0.216*[# 3]+0.216*[# 4]+0.216*[# 6]+0.175*[# 2]+0.175*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 17.73610 eV ====
|
|
psi = 0.050*[# 2]+0.050*[# 5]+0.038*[# 3]+0.038*[# 4]+0.038*[# 6]
|
|
|psi|^2 = 0.213
|
|
==== e( 7) = 22.06184 eV ====
|
|
psi = 0.773*[# 1]+0.060*[# 3]+0.060*[# 4]+0.060*[# 6]
|
|
|psi|^2 = 0.952
|
|
==== e( 8) = 35.02575 eV ====
|
|
psi =
|
|
|psi|^2 = 0.002
|
|
|
|
k = -0.1666666667 0.5000000000 0.0000000000
|
|
==== e( 1) = 9.15498 eV ====
|
|
psi = 0.870*[# 1]+0.051*[# 2]+0.051*[# 5]+0.008*[# 3]+0.008*[# 4]
|
|
+0.008*[# 6]
|
|
|psi|^2 = 0.997
|
|
==== e( 2) = 12.30369 eV ====
|
|
psi = 0.332*[# 3]+0.332*[# 4]+0.332*[# 6]
|
|
|psi|^2 = 0.996
|
|
==== e( 3) = 13.49340 eV ====
|
|
psi = 0.320*[# 2]+0.320*[# 5]+0.110*[# 3]+0.110*[# 4]+0.110*[# 6]
|
|
+0.030*[# 1]
|
|
|psi|^2 = 0.999
|
|
==== e( 4) = 14.34607 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 14.47197 eV ====
|
|
psi = 0.317*[# 2]+0.317*[# 5]+0.102*[# 3]+0.102*[# 4]+0.102*[# 6]
|
|
+0.058*[# 1]
|
|
|psi|^2 = 0.998
|
|
==== e( 6) = 15.24494 eV ====
|
|
psi = 0.311*[# 2]+0.311*[# 5]+0.113*[# 3]+0.113*[# 4]+0.113*[# 6]
|
|
+0.037*[# 1]
|
|
|psi|^2 = 0.998
|
|
==== e( 7) = 33.20964 eV ====
|
|
psi = 0.001*[# 3]+0.001*[# 4]+0.001*[# 6]
|
|
|psi|^2 = 0.004
|
|
==== e( 8) = 33.66549 eV ====
|
|
psi =
|
|
|psi|^2 = 0.002
|
|
|
|
k = -0.2500000000 0.5833333333 -0.0833333333
|
|
==== e( 1) = 10.26888 eV ====
|
|
psi = 0.665*[# 1]+0.111*[# 2]+0.111*[# 5]+0.035*[# 3]+0.035*[# 4]
|
|
+0.035*[# 6]
|
|
|psi|^2 = 0.993
|
|
==== e( 2) = 12.18299 eV ====
|
|
psi = 0.317*[# 3]+0.317*[# 4]+0.317*[# 6]+0.015*[# 2]+0.015*[# 5]
|
|
+0.009*[# 1]
|
|
|psi|^2 = 0.992
|
|
==== e( 3) = 13.19164 eV ====
|
|
psi = 0.267*[# 2]+0.267*[# 5]+0.139*[# 3]+0.139*[# 4]+0.139*[# 6]
|
|
+0.048*[# 1]
|
|
|psi|^2 = 0.997
|
|
==== e( 4) = 14.32266 eV ====
|
|
psi = 0.243*[# 2]+0.243*[# 5]+0.165*[# 3]+0.165*[# 4]+0.165*[# 6]
|
|
+0.017*[# 1]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 14.96134 eV ====
|
|
psi = 0.210*[# 2]+0.210*[# 5]+0.180*[# 3]+0.180*[# 4]+0.180*[# 6]
|
|
+0.036*[# 1]
|
|
|psi|^2 = 0.997
|
|
==== e( 6) = 15.95547 eV ====
|
|
psi = 0.208*[# 1]+0.159*[# 3]+0.159*[# 4]+0.159*[# 6]+0.152*[# 2]
|
|
+0.152*[# 5]
|
|
|psi|^2 = 0.989
|
|
==== e( 7) = 29.22166 eV ====
|
|
psi = 0.007*[# 1]+0.003*[# 3]+0.003*[# 4]+0.003*[# 6]
|
|
|psi|^2 = 0.015
|
|
==== e( 8) = 32.92094 eV ====
|
|
psi = 0.002*[# 1]
|
|
|psi|^2 = 0.004
|
|
|
|
k = 0.6666666667 -0.3333333333 0.8333333333
|
|
==== e( 1) = 11.09115 eV ====
|
|
psi = 0.329*[# 1]+0.135*[# 3]+0.135*[# 4]+0.135*[# 6]+0.127*[# 2]
|
|
+0.127*[# 5]
|
|
|psi|^2 = 0.988
|
|
==== e( 2) = 12.24569 eV ====
|
|
psi = 0.192*[# 2]+0.192*[# 5]+0.188*[# 3]+0.188*[# 4]+0.188*[# 6]
|
|
+0.023*[# 1]
|
|
|psi|^2 = 0.972
|
|
==== e( 3) = 13.02983 eV ====
|
|
psi = 0.227*[# 3]+0.227*[# 4]+0.227*[# 6]+0.119*[# 2]+0.119*[# 5]
|
|
+0.072*[# 1]
|
|
|psi|^2 = 0.991
|
|
==== e( 4) = 14.17351 eV ====
|
|
psi = 0.315*[# 2]+0.315*[# 5]+0.120*[# 3]+0.120*[# 4]+0.120*[# 6]
|
|
+0.009*[# 1]
|
|
|psi|^2 = 0.998
|
|
==== e( 5) = 15.34101 eV ====
|
|
psi = 0.214*[# 3]+0.214*[# 4]+0.214*[# 6]+0.176*[# 2]+0.176*[# 5]
|
|
+0.004*[# 1]
|
|
|psi|^2 = 0.997
|
|
==== e( 6) = 17.28232 eV ====
|
|
psi = 0.438*[# 1]+0.104*[# 3]+0.104*[# 4]+0.104*[# 6]+0.070*[# 2]
|
|
+0.070*[# 5]
|
|
|psi|^2 = 0.891
|
|
==== e( 7) = 25.45096 eV ====
|
|
psi = 0.088*[# 1]+0.010*[# 3]+0.010*[# 4]+0.010*[# 6]
|
|
|psi|^2 = 0.118
|
|
==== e( 8) = 32.75373 eV ====
|
|
psi =
|
|
|psi|^2 = 0.003
|
|
|
|
k = 0.5833333333 -0.2500000000 0.7500000000
|
|
==== e( 1) = 11.42021 eV ====
|
|
psi = 0.265*[# 3]+0.265*[# 4]+0.265*[# 6]+0.139*[# 1]+0.029*[# 2]
|
|
+0.029*[# 5]
|
|
|psi|^2 = 0.993
|
|
==== e( 2) = 12.28928 eV ====
|
|
psi = 0.440*[# 2]+0.440*[# 5]+0.023*[# 3]+0.023*[# 4]+0.023*[# 6]
|
|
|psi|^2 = 0.948
|
|
==== e( 3) = 13.13536 eV ====
|
|
psi = 0.306*[# 3]+0.306*[# 4]+0.306*[# 6]+0.020*[# 1]+0.004*[# 2]
|
|
+0.004*[# 5]
|
|
|psi|^2 = 0.947
|
|
==== e( 4) = 14.04188 eV ====
|
|
psi = 0.356*[# 2]+0.356*[# 5]+0.095*[# 3]+0.095*[# 4]+0.095*[# 6]
|
|
|psi|^2 = 0.998
|
|
==== e( 5) = 15.41346 eV ====
|
|
psi = 0.240*[# 3]+0.240*[# 4]+0.240*[# 6]+0.139*[# 2]+0.139*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 19.04853 eV ====
|
|
psi = 0.134*[# 1]+0.031*[# 3]+0.031*[# 4]+0.031*[# 6]+0.029*[# 2]
|
|
+0.029*[# 5]
|
|
|psi|^2 = 0.286
|
|
==== e( 7) = 22.59465 eV ====
|
|
psi = 0.617*[# 1]+0.038*[# 3]+0.038*[# 4]+0.038*[# 6]
|
|
|psi|^2 = 0.731
|
|
==== e( 8) = 31.94374 eV ====
|
|
psi = 0.026*[# 1]+0.002*[# 2]+0.002*[# 5]
|
|
|psi|^2 = 0.030
|
|
|
|
k = 0.5000000000 -0.1666666667 0.6666666667
|
|
==== e( 1) = 11.43201 eV ====
|
|
psi = 0.258*[# 3]+0.258*[# 4]+0.258*[# 6]+0.186*[# 1]+0.015*[# 2]
|
|
+0.015*[# 5]
|
|
|psi|^2 = 0.989
|
|
==== e( 2) = 12.39662 eV ====
|
|
psi = 0.449*[# 2]+0.449*[# 5]+0.018*[# 3]+0.018*[# 4]+0.018*[# 6]
|
|
+0.009*[# 1]
|
|
|psi|^2 = 0.960
|
|
==== e( 3) = 13.00875 eV ====
|
|
psi = 0.310*[# 3]+0.310*[# 4]+0.310*[# 6]+0.021*[# 1]+0.002*[# 2]
|
|
+0.002*[# 5]
|
|
|psi|^2 = 0.956
|
|
==== e( 4) = 14.02096 eV ====
|
|
psi = 0.378*[# 2]+0.378*[# 5]+0.080*[# 3]+0.080*[# 4]+0.080*[# 6]
|
|
+0.001*[# 1]
|
|
|psi|^2 = 0.998
|
|
==== e( 5) = 15.23133 eV ====
|
|
psi = 0.255*[# 3]+0.255*[# 4]+0.255*[# 6]+0.117*[# 2]+0.117*[# 5]
|
|
|psi|^2 = 0.998
|
|
==== e( 6) = 18.59903 eV ====
|
|
psi = 0.371*[# 1]+0.054*[# 3]+0.054*[# 4]+0.054*[# 6]+0.036*[# 2]
|
|
+0.036*[# 5]
|
|
|psi|^2 = 0.605
|
|
==== e( 7) = 23.38508 eV ====
|
|
psi = 0.333*[# 1]+0.025*[# 3]+0.025*[# 4]+0.025*[# 6]
|
|
|psi|^2 = 0.408
|
|
==== e( 8) = 31.06264 eV ====
|
|
psi = 0.035*[# 1]
|
|
|psi|^2 = 0.040
|
|
|
|
k = 0.4166666667 -0.0833333333 0.5833333333
|
|
==== e( 1) = 11.00919 eV ====
|
|
psi = 0.487*[# 1]+0.124*[# 3]+0.124*[# 4]+0.124*[# 6]+0.064*[# 2]
|
|
+0.064*[# 5]
|
|
|psi|^2 = 0.985
|
|
==== e( 2) = 12.47788 eV ====
|
|
psi = 0.259*[# 3]+0.259*[# 4]+0.259*[# 6]+0.086*[# 2]+0.086*[# 5]
|
|
+0.031*[# 1]
|
|
|psi|^2 = 0.979
|
|
==== e( 3) = 12.82326 eV ====
|
|
psi = 0.263*[# 2]+0.263*[# 5]+0.155*[# 3]+0.155*[# 4]+0.155*[# 6]
|
|
+0.004*[# 1]
|
|
|psi|^2 = 0.997
|
|
==== e( 4) = 14.11752 eV ====
|
|
psi = 0.396*[# 2]+0.396*[# 5]+0.065*[# 3]+0.065*[# 4]+0.065*[# 6]
|
|
+0.012*[# 1]
|
|
|psi|^2 = 0.998
|
|
==== e( 5) = 14.84614 eV ====
|
|
psi = 0.268*[# 3]+0.268*[# 4]+0.268*[# 6]+0.095*[# 2]+0.095*[# 5]
|
|
+0.003*[# 1]
|
|
|psi|^2 = 0.998
|
|
==== e( 6) = 17.04309 eV ====
|
|
psi = 0.395*[# 1]+0.121*[# 3]+0.121*[# 4]+0.121*[# 6]+0.096*[# 2]
|
|
+0.096*[# 5]
|
|
|psi|^2 = 0.948
|
|
==== e( 7) = 26.68789 eV ====
|
|
psi = 0.035*[# 1]+0.006*[# 3]+0.006*[# 4]+0.006*[# 6]
|
|
|psi|^2 = 0.054
|
|
==== e( 8) = 30.68436 eV ====
|
|
psi = 0.017*[# 1]+0.001*[# 3]+0.001*[# 4]+0.001*[# 6]
|
|
|psi|^2 = 0.022
|
|
|
|
k = 0.3333333333 0.0000000000 0.5000000000
|
|
==== e( 1) = 9.97089 eV ====
|
|
psi = 0.786*[# 1]+0.042*[# 3]+0.042*[# 4]+0.042*[# 6]+0.040*[# 2]
|
|
+0.040*[# 5]
|
|
|psi|^2 = 0.994
|
|
==== e( 2) = 12.42854 eV ====
|
|
psi = 0.331*[# 3]+0.331*[# 4]+0.331*[# 6]
|
|
|psi|^2 = 0.993
|
|
==== e( 3) = 13.14612 eV ====
|
|
psi = 0.308*[# 2]+0.308*[# 5]+0.127*[# 3]+0.127*[# 4]+0.127*[# 6]
|
|
|psi|^2 = 0.997
|
|
==== e( 4) = 14.23221 eV ====
|
|
psi = 0.470*[# 2]+0.470*[# 5]+0.027*[# 1]+0.010*[# 3]+0.010*[# 4]
|
|
+0.010*[# 6]
|
|
|psi|^2 = 0.998
|
|
==== e( 5) = 14.39637 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 15.97948 eV ====
|
|
psi = 0.180*[# 2]+0.180*[# 5]+0.174*[# 1]+0.152*[# 3]+0.152*[# 4]
|
|
+0.152*[# 6]
|
|
|psi|^2 = 0.992
|
|
==== e( 7) = 30.32029 eV ====
|
|
psi = 0.002*[# 3]+0.002*[# 4]+0.002*[# 6]
|
|
|psi|^2 = 0.007
|
|
==== e( 8) = 31.15462 eV ====
|
|
psi = 0.007*[# 1]+0.001*[# 3]+0.001*[# 4]+0.001*[# 6]
|
|
|psi|^2 = 0.011
|
|
|
|
k = -0.1666666667 0.6666666667 -0.0000000000
|
|
==== e( 1) = 10.45268 eV ====
|
|
psi = 0.476*[# 1]+0.246*[# 2]+0.246*[# 5]+0.008*[# 3]+0.008*[# 4]
|
|
+0.008*[# 6]
|
|
|psi|^2 = 0.993
|
|
==== e( 2) = 11.83762 eV ====
|
|
psi = 0.331*[# 3]+0.331*[# 4]+0.331*[# 6]
|
|
|psi|^2 = 0.994
|
|
==== e( 3) = 13.65506 eV ====
|
|
psi = 0.185*[# 1]+0.175*[# 2]+0.175*[# 5]+0.152*[# 3]+0.152*[# 4]
|
|
+0.152*[# 6]
|
|
|psi|^2 = 0.992
|
|
==== e( 4) = 14.95355 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 14.98125 eV ====
|
|
psi = 0.454*[# 2]+0.454*[# 5]+0.063*[# 1]+0.009*[# 3]+0.009*[# 4]
|
|
+0.009*[# 6]
|
|
|psi|^2 = 0.995
|
|
==== e( 6) = 15.95065 eV ====
|
|
psi = 0.252*[# 1]+0.164*[# 3]+0.164*[# 4]+0.164*[# 6]+0.121*[# 2]
|
|
+0.121*[# 5]
|
|
|psi|^2 = 0.985
|
|
==== e( 7) = 31.21845 eV ====
|
|
psi = 0.001*[# 3]+0.001*[# 4]+0.001*[# 6]
|
|
|psi|^2 = 0.004
|
|
==== e( 8) = 31.46537 eV ====
|
|
psi = 0.001*[# 1]
|
|
|psi|^2 = 0.004
|
|
|
|
k = 0.7500000000 -0.2500000000 0.9166666667
|
|
==== e( 1) = 11.02623 eV ====
|
|
psi = 0.347*[# 2]+0.347*[# 5]+0.227*[# 1]+0.022*[# 3]+0.022*[# 4]
|
|
+0.022*[# 6]
|
|
|psi|^2 = 0.988
|
|
==== e( 2) = 11.81465 eV ====
|
|
psi = 0.316*[# 3]+0.316*[# 4]+0.316*[# 6]+0.020*[# 2]+0.020*[# 5]
|
|
|psi|^2 = 0.990
|
|
==== e( 3) = 13.46033 eV ====
|
|
psi = 0.226*[# 3]+0.226*[# 4]+0.226*[# 6]+0.138*[# 1]+0.085*[# 2]
|
|
+0.085*[# 5]
|
|
|psi|^2 = 0.985
|
|
==== e( 4) = 14.77351 eV ====
|
|
psi = 0.351*[# 2]+0.351*[# 5]+0.094*[# 3]+0.094*[# 4]+0.094*[# 6]
|
|
+0.012*[# 1]
|
|
|psi|^2 = 0.996
|
|
==== e( 5) = 15.38458 eV ====
|
|
psi = 0.241*[# 3]+0.241*[# 4]+0.241*[# 6]+0.136*[# 2]+0.136*[# 5]
|
|
+0.002*[# 1]
|
|
|psi|^2 = 0.998
|
|
==== e( 6) = 17.50397 eV ====
|
|
psi = 0.507*[# 1]+0.095*[# 3]+0.095*[# 4]+0.095*[# 6]+0.056*[# 2]
|
|
+0.056*[# 5]
|
|
|psi|^2 = 0.903
|
|
==== e( 7) = 27.58662 eV ====
|
|
psi = 0.032*[# 1]+0.003*[# 3]+0.003*[# 4]+0.003*[# 6]
|
|
|psi|^2 = 0.042
|
|
==== e( 8) = 30.35165 eV ====
|
|
psi = 0.025*[# 1]+0.004*[# 2]+0.004*[# 5]
|
|
|psi|^2 = 0.034
|
|
|
|
k = 0.6666666667 -0.1666666667 0.8333333333
|
|
==== e( 1) = 11.45549 eV ====
|
|
psi = 0.347*[# 2]+0.347*[# 5]+0.077*[# 1]+0.071*[# 3]+0.071*[# 4]
|
|
+0.071*[# 6]
|
|
|psi|^2 = 0.984
|
|
==== e( 2) = 11.90215 eV ====
|
|
psi = 0.252*[# 3]+0.252*[# 4]+0.252*[# 6]+0.109*[# 2]+0.109*[# 5]
|
|
+0.002*[# 1]
|
|
|psi|^2 = 0.976
|
|
==== e( 3) = 13.23892 eV ====
|
|
psi = 0.290*[# 3]+0.290*[# 4]+0.290*[# 6]+0.057*[# 1]+0.022*[# 2]
|
|
+0.022*[# 5]
|
|
|psi|^2 = 0.971
|
|
==== e( 4) = 14.55434 eV ====
|
|
psi = 0.411*[# 2]+0.411*[# 5]+0.058*[# 3]+0.058*[# 4]+0.058*[# 6]
|
|
|psi|^2 = 0.997
|
|
==== e( 5) = 15.47575 eV ====
|
|
psi = 0.278*[# 3]+0.278*[# 4]+0.278*[# 6]+0.081*[# 2]+0.081*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 19.75566 eV ====
|
|
psi = 0.367*[# 1]+0.037*[# 3]+0.037*[# 4]+0.037*[# 6]+0.022*[# 2]
|
|
+0.022*[# 5]
|
|
|psi|^2 = 0.520
|
|
==== e( 7) = 24.18061 eV ====
|
|
psi = 0.279*[# 1]+0.012*[# 3]+0.012*[# 4]+0.012*[# 6]
|
|
|psi|^2 = 0.317
|
|
==== e( 8) = 28.87704 eV ====
|
|
psi = 0.132*[# 1]+0.006*[# 2]+0.006*[# 5]
|
|
|psi|^2 = 0.146
|
|
|
|
k = 0.5833333333 -0.0833333333 0.7500000000
|
|
==== e( 1) = 11.86200 eV ====
|
|
psi = 0.200*[# 3]+0.200*[# 4]+0.200*[# 6]+0.173*[# 2]+0.173*[# 5]
|
|
+0.048*[# 1]
|
|
|psi|^2 = 0.993
|
|
==== e( 2) = 11.94365 eV ====
|
|
psi = 0.313*[# 2]+0.313*[# 5]+0.101*[# 3]+0.101*[# 4]+0.101*[# 6]
|
|
+0.032*[# 1]
|
|
|psi|^2 = 0.962
|
|
==== e( 3) = 12.94377 eV ====
|
|
psi = 0.322*[# 3]+0.322*[# 4]+0.322*[# 6]
|
|
|psi|^2 = 0.968
|
|
==== e( 4) = 14.39259 eV ====
|
|
psi = 0.461*[# 2]+0.461*[# 5]+0.025*[# 3]+0.025*[# 4]+0.025*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 15.30392 eV ====
|
|
psi = 0.310*[# 3]+0.310*[# 4]+0.310*[# 6]+0.034*[# 2]+0.034*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 20.78930 eV ====
|
|
psi = 0.285*[# 1]+0.021*[# 3]+0.021*[# 4]+0.021*[# 6]+0.010*[# 2]
|
|
+0.010*[# 5]
|
|
|psi|^2 = 0.370
|
|
==== e( 7) = 23.07161 eV ====
|
|
psi = 0.341*[# 1]+0.019*[# 3]+0.019*[# 4]+0.019*[# 6]+0.001*[# 2]
|
|
+0.001*[# 5]
|
|
|psi|^2 = 0.400
|
|
==== e( 8) = 27.85344 eV ====
|
|
psi = 0.217*[# 1]+0.004*[# 2]+0.004*[# 5]+0.002*[# 3]+0.002*[# 4]
|
|
+0.002*[# 6]
|
|
|psi|^2 = 0.232
|
|
|
|
k = 0.5000000000 0.0000000000 0.6666666667
|
|
==== e( 1) = 11.73793 eV ====
|
|
psi = 0.244*[# 1]+0.166*[# 3]+0.166*[# 4]+0.166*[# 6]+0.114*[# 2]
|
|
+0.114*[# 5]
|
|
|psi|^2 = 0.970
|
|
==== e( 2) = 12.33143 eV ====
|
|
psi = 0.353*[# 2]+0.353*[# 5]+0.094*[# 3]+0.094*[# 4]+0.094*[# 6]
|
|
+0.003*[# 1]
|
|
|psi|^2 = 0.992
|
|
==== e( 3) = 12.56964 eV ====
|
|
psi = 0.328*[# 3]+0.328*[# 4]+0.328*[# 6]
|
|
|psi|^2 = 0.983
|
|
==== e( 4) = 14.31404 eV ====
|
|
psi = 0.495*[# 2]+0.495*[# 5]+0.002*[# 3]+0.002*[# 4]+0.002*[# 6]
|
|
+0.002*[# 1]
|
|
|psi|^2 = 0.997
|
|
==== e( 5) = 15.00402 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 18.69112 eV ====
|
|
psi = 0.562*[# 1]+0.067*[# 3]+0.067*[# 4]+0.067*[# 6]+0.036*[# 2]
|
|
+0.036*[# 5]
|
|
|psi|^2 = 0.833
|
|
==== e( 7) = 25.75738 eV ====
|
|
psi = 0.006*[# 3]+0.006*[# 4]+0.006*[# 6]
|
|
|psi|^2 = 0.018
|
|
==== e( 8) = 27.82152 eV ====
|
|
psi = 0.153*[# 1]+0.004*[# 3]+0.004*[# 4]+0.004*[# 6]+0.002*[# 2]
|
|
+0.002*[# 5]
|
|
|psi|^2 = 0.168
|
|
|
|
k = 0.8333333333 -0.1666666667 1.0000000000
|
|
==== e( 1) = 10.77748 eV ====
|
|
psi = 0.425*[# 2]+0.425*[# 5]+0.137*[# 1]+0.001*[# 3]+0.001*[# 4]
|
|
+0.001*[# 6]
|
|
|psi|^2 = 0.991
|
|
==== e( 2) = 11.50750 eV ====
|
|
psi = 0.331*[# 3]+0.331*[# 4]+0.331*[# 6]
|
|
|psi|^2 = 0.993
|
|
==== e( 3) = 14.40225 eV ====
|
|
psi = 0.254*[# 3]+0.254*[# 4]+0.254*[# 6]+0.115*[# 1]+0.044*[# 2]
|
|
+0.044*[# 5]
|
|
|psi|^2 = 0.966
|
|
==== e( 4) = 15.23797 eV ====
|
|
psi = 0.477*[# 2]+0.477*[# 5]+0.010*[# 1]+0.010*[# 3]+0.010*[# 4]
|
|
+0.010*[# 6]
|
|
|psi|^2 = 0.994
|
|
==== e( 5) = 15.47907 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 17.64546 eV ====
|
|
psi = 0.521*[# 1]+0.067*[# 3]+0.067*[# 4]+0.067*[# 6]+0.041*[# 2]
|
|
+0.041*[# 5]
|
|
|psi|^2 = 0.803
|
|
==== e( 7) = 27.90964 eV ====
|
|
psi = 0.110*[# 1]+0.012*[# 2]+0.012*[# 5]
|
|
|psi|^2 = 0.134
|
|
==== e( 8) = 29.79739 eV ====
|
|
psi = 0.001*[# 3]+0.001*[# 4]+0.001*[# 6]
|
|
|psi|^2 = 0.004
|
|
|
|
k = 0.7500000000 -0.0833333333 0.9166666667
|
|
==== e( 1) = 11.05456 eV ====
|
|
psi = 0.458*[# 2]+0.458*[# 5]+0.059*[# 1]+0.005*[# 3]+0.005*[# 4]
|
|
+0.005*[# 6]
|
|
|psi|^2 = 0.988
|
|
==== e( 2) = 11.60963 eV ====
|
|
psi = 0.325*[# 3]+0.325*[# 4]+0.325*[# 6]+0.007*[# 2]+0.007*[# 5]
|
|
|psi|^2 = 0.989
|
|
==== e( 3) = 13.98935 eV ====
|
|
psi = 0.299*[# 3]+0.299*[# 4]+0.299*[# 6]+0.032*[# 1]+0.010*[# 2]
|
|
+0.010*[# 5]
|
|
|psi|^2 = 0.949
|
|
==== e( 4) = 14.99594 eV ====
|
|
psi = 0.478*[# 2]+0.478*[# 5]+0.014*[# 3]+0.014*[# 4]+0.014*[# 6]
|
|
|psi|^2 = 0.997
|
|
==== e( 5) = 15.60148 eV ====
|
|
psi = 0.323*[# 3]+0.323*[# 4]+0.323*[# 6]+0.015*[# 2]+0.015*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 19.77425 eV ====
|
|
psi = 0.263*[# 1]+0.030*[# 3]+0.030*[# 4]+0.030*[# 6]+0.011*[# 2]
|
|
+0.011*[# 5]
|
|
|psi|^2 = 0.376
|
|
==== e( 7) = 26.26673 eV ====
|
|
psi = 0.064*[# 1]+0.011*[# 2]+0.011*[# 5]
|
|
|psi|^2 = 0.087
|
|
==== e( 8) = 26.96707 eV ====
|
|
psi = 0.438*[# 1]+0.009*[# 2]+0.009*[# 5]+0.003*[# 3]+0.003*[# 4]
|
|
+0.003*[# 6]
|
|
|psi|^2 = 0.465
|
|
|
|
k = 0.6666666667 0.0000000000 0.8333333333
|
|
==== e( 1) = 11.43198 eV ====
|
|
psi = 0.458*[# 2]+0.458*[# 5]+0.020*[# 1]+0.016*[# 3]+0.016*[# 4]
|
|
+0.016*[# 6]
|
|
|psi|^2 = 0.985
|
|
==== e( 2) = 11.82901 eV ====
|
|
psi = 0.306*[# 3]+0.306*[# 4]+0.306*[# 6]+0.026*[# 2]+0.026*[# 5]
|
|
+0.011*[# 1]
|
|
|psi|^2 = 0.981
|
|
==== e( 3) = 13.41772 eV ====
|
|
psi = 0.319*[# 3]+0.319*[# 4]+0.319*[# 6]
|
|
|psi|^2 = 0.957
|
|
==== e( 4) = 14.71095 eV ====
|
|
psi = 0.497*[# 2]+0.497*[# 5]+0.004*[# 1]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 15.48572 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.998
|
|
==== e( 6) = 21.91921 eV ====
|
|
psi = 0.015*[# 3]+0.015*[# 4]+0.015*[# 6]
|
|
|psi|^2 = 0.044
|
|
==== e( 7) = 23.49780 eV ====
|
|
psi = 0.185*[# 1]+0.008*[# 3]+0.008*[# 4]+0.008*[# 6]+0.002*[# 2]
|
|
+0.002*[# 5]
|
|
|psi|^2 = 0.213
|
|
==== e( 8) = 26.26771 eV ====
|
|
psi = 0.658*[# 1]+0.015*[# 2]+0.015*[# 5]+0.003*[# 3]+0.003*[# 4]
|
|
+0.003*[# 6]
|
|
|psi|^2 = 0.696
|
|
|
|
k = -0.1666666667 -1.0000000000 0.0000000000
|
|
==== e( 1) = 10.76259 eV ====
|
|
psi = 0.464*[# 2]+0.464*[# 5]+0.064*[# 1]
|
|
|psi|^2 = 0.991
|
|
==== e( 2) = 11.38903 eV ====
|
|
psi = 0.331*[# 3]+0.331*[# 4]+0.331*[# 6]
|
|
|psi|^2 = 0.992
|
|
==== e( 3) = 14.78188 eV ====
|
|
psi = 0.308*[# 3]+0.308*[# 4]+0.308*[# 6]
|
|
|psi|^2 = 0.924
|
|
==== e( 4) = 15.25225 eV ====
|
|
psi = 0.499*[# 2]+0.499*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 15.69394 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 19.11251 eV ====
|
|
psi = 0.025*[# 3]+0.025*[# 4]+0.025*[# 6]
|
|
|psi|^2 = 0.075
|
|
==== e( 7) = 25.63025 eV ====
|
|
psi = 0.684*[# 1]+0.035*[# 2]+0.035*[# 5]
|
|
|psi|^2 = 0.754
|
|
==== e( 8) = 29.27192 eV ====
|
|
psi = 0.001*[# 3]+0.001*[# 4]+0.001*[# 6]
|
|
|psi|^2 = 0.004
|
|
|
|
k = 0.6666666667 -0.3333333333 1.0000000000
|
|
==== e( 1) = 11.11836 eV ====
|
|
psi = 0.401*[# 1]+0.225*[# 2]+0.225*[# 5]+0.044*[# 3]+0.044*[# 4]
|
|
+0.044*[# 6]
|
|
|psi|^2 = 0.984
|
|
==== e( 2) = 12.12593 eV ====
|
|
psi = 0.330*[# 3]+0.330*[# 4]+0.330*[# 6]
|
|
|psi|^2 = 0.990
|
|
==== e( 3) = 12.87889 eV ====
|
|
psi = 0.210*[# 2]+0.210*[# 5]+0.172*[# 3]+0.172*[# 4]+0.172*[# 6]
|
|
+0.061*[# 1]
|
|
|psi|^2 = 0.996
|
|
==== e( 4) = 14.61584 eV ====
|
|
psi = 0.483*[# 2]+0.483*[# 5]+0.028*[# 1]
|
|
|psi|^2 = 0.995
|
|
==== e( 5) = 14.95767 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 17.20099 eV ====
|
|
psi = 0.447*[# 1]+0.115*[# 3]+0.115*[# 4]+0.115*[# 6]+0.079*[# 2]
|
|
+0.079*[# 5]
|
|
|psi|^2 = 0.950
|
|
==== e( 7) = 28.36308 eV ====
|
|
psi = 0.003*[# 3]+0.003*[# 4]+0.003*[# 6]
|
|
|psi|^2 = 0.010
|
|
==== e( 8) = 29.46249 eV ====
|
|
psi = 0.036*[# 1]+0.002*[# 3]+0.002*[# 4]+0.002*[# 6]
|
|
|psi|^2 = 0.042
|
|
|
|
k = 0.5833333333 -0.2500000000 0.9166666667
|
|
==== e( 1) = 11.64219 eV ====
|
|
psi = 0.297*[# 2]+0.297*[# 5]+0.142*[# 1]+0.080*[# 3]+0.080*[# 4]
|
|
+0.080*[# 6]
|
|
|psi|^2 = 0.976
|
|
==== e( 2) = 12.17149 eV ====
|
|
psi = 0.245*[# 3]+0.245*[# 4]+0.245*[# 6]+0.121*[# 2]+0.121*[# 5]
|
|
+0.003*[# 1]
|
|
|psi|^2 = 0.982
|
|
==== e( 3) = 12.71134 eV ====
|
|
psi = 0.271*[# 3]+0.271*[# 4]+0.271*[# 6]+0.058*[# 2]+0.058*[# 5]
|
|
+0.058*[# 1]
|
|
|psi|^2 = 0.986
|
|
==== e( 4) = 14.45531 eV ====
|
|
psi = 0.443*[# 2]+0.443*[# 5]+0.036*[# 3]+0.036*[# 4]+0.036*[# 6]
|
|
+0.002*[# 1]
|
|
|psi|^2 = 0.995
|
|
==== e( 5) = 15.28938 eV ====
|
|
psi = 0.303*[# 3]+0.303*[# 4]+0.303*[# 6]+0.045*[# 2]+0.045*[# 5]
|
|
|psi|^2 = 0.998
|
|
==== e( 6) = 19.03620 eV ====
|
|
psi = 0.525*[# 1]+0.055*[# 3]+0.055*[# 4]+0.055*[# 6]+0.031*[# 2]
|
|
+0.031*[# 5]
|
|
|psi|^2 = 0.751
|
|
==== e( 7) = 25.11292 eV ====
|
|
psi = 0.126*[# 1]+0.009*[# 3]+0.009*[# 4]+0.009*[# 6]
|
|
|psi|^2 = 0.154
|
|
==== e( 8) = 29.30565 eV ====
|
|
psi = 0.055*[# 1]+0.002*[# 3]+0.002*[# 4]+0.002*[# 6]+0.001*[# 2]
|
|
+0.001*[# 5]
|
|
|psi|^2 = 0.062
|
|
|
|
k = 0.5000000000 -0.1666666667 0.8333333333
|
|
==== e( 1) = 11.92137 eV ====
|
|
psi = 0.483*[# 2]+0.483*[# 5]
|
|
|psi|^2 = 0.966
|
|
==== e( 2) = 11.96947 eV ====
|
|
psi = 0.299*[# 3]+0.299*[# 4]+0.299*[# 6]+0.080*[# 1]+0.005*[# 2]
|
|
+0.005*[# 5]
|
|
|psi|^2 = 0.989
|
|
==== e( 3) = 12.81155 eV ====
|
|
psi = 0.321*[# 3]+0.321*[# 4]+0.321*[# 6]+0.001*[# 2]+0.001*[# 5]
|
|
|psi|^2 = 0.965
|
|
==== e( 4) = 14.34663 eV ====
|
|
psi = 0.442*[# 2]+0.442*[# 5]+0.038*[# 3]+0.038*[# 4]+0.038*[# 6]
|
|
+0.001*[# 1]
|
|
|psi|^2 = 0.998
|
|
==== e( 5) = 15.41941 eV ====
|
|
psi = 0.299*[# 3]+0.299*[# 4]+0.299*[# 6]+0.049*[# 2]+0.049*[# 5]
|
|
+0.003*[# 1]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 20.87885 eV ====
|
|
psi = 0.013*[# 2]+0.013*[# 5]+0.012*[# 3]+0.012*[# 4]+0.012*[# 6]
|
|
|psi|^2 = 0.062
|
|
==== e( 7) = 22.68057 eV ====
|
|
psi = 0.707*[# 1]+0.030*[# 3]+0.030*[# 4]+0.030*[# 6]+0.002*[# 2]
|
|
+0.002*[# 5]
|
|
|psi|^2 = 0.799
|
|
==== e( 8) = 29.80004 eV ====
|
|
psi = 0.002*[# 2]+0.002*[# 5]
|
|
|psi|^2 = 0.007
|
|
|
|
k = 0.6666666667 -0.1666666667 1.0000000000
|
|
==== e( 1) = 11.32720 eV ====
|
|
psi = 0.443*[# 2]+0.443*[# 5]+0.080*[# 1]+0.006*[# 3]+0.006*[# 4]
|
|
+0.006*[# 6]
|
|
|psi|^2 = 0.983
|
|
==== e( 2) = 11.89485 eV ====
|
|
psi = 0.329*[# 3]+0.329*[# 4]+0.329*[# 6]
|
|
|psi|^2 = 0.988
|
|
==== e( 3) = 13.24117 eV ====
|
|
psi = 0.274*[# 3]+0.274*[# 4]+0.274*[# 6]+0.078*[# 1]+0.038*[# 2]
|
|
+0.038*[# 5]
|
|
|psi|^2 = 0.977
|
|
==== e( 4) = 14.80549 eV ====
|
|
psi = 0.485*[# 2]+0.485*[# 5]+0.008*[# 3]+0.008*[# 4]+0.008*[# 6]
|
|
|psi|^2 = 0.994
|
|
==== e( 5) = 15.47580 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.998
|
|
==== e( 6) = 19.39408 eV ====
|
|
psi = 0.515*[# 1]+0.044*[# 3]+0.044*[# 4]+0.044*[# 6]+0.025*[# 2]
|
|
+0.025*[# 5]
|
|
|psi|^2 = 0.696
|
|
==== e( 7) = 27.00209 eV ====
|
|
psi = 0.004*[# 3]+0.004*[# 4]+0.004*[# 6]
|
|
|psi|^2 = 0.011
|
|
==== e( 8) = 28.08196 eV ====
|
|
psi = 0.006*[# 1]+0.004*[# 2]+0.004*[# 5]
|
|
|psi|^2 = 0.015
|
|
|
|
k = 0.5833333333 -0.0833333333 0.9166666667
|
|
==== e( 1) = 11.56190 eV ====
|
|
psi = 0.480*[# 2]+0.480*[# 5]+0.012*[# 1]+0.003*[# 3]+0.003*[# 4]
|
|
+0.003*[# 6]
|
|
|psi|^2 = 0.980
|
|
==== e( 2) = 12.11241 eV ====
|
|
psi = 0.322*[# 3]+0.322*[# 4]+0.322*[# 6]+0.009*[# 1]+0.004*[# 2]
|
|
+0.004*[# 5]
|
|
|psi|^2 = 0.983
|
|
==== e( 3) = 12.93457 eV ====
|
|
psi = 0.314*[# 3]+0.314*[# 4]+0.314*[# 6]+0.016*[# 1]+0.005*[# 2]
|
|
+0.005*[# 5]
|
|
|psi|^2 = 0.970
|
|
==== e( 4) = 14.57095 eV ====
|
|
psi = 0.486*[# 2]+0.486*[# 5]+0.008*[# 1]+0.006*[# 3]+0.006*[# 4]
|
|
+0.006*[# 6]
|
|
|psi|^2 = 0.998
|
|
==== e( 5) = 15.58939 eV ====
|
|
psi = 0.330*[# 3]+0.330*[# 4]+0.330*[# 6]+0.004*[# 2]+0.004*[# 5]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 21.80264 eV ====
|
|
psi = 0.179*[# 1]+0.015*[# 3]+0.015*[# 4]+0.015*[# 6]+0.007*[# 2]
|
|
+0.007*[# 5]
|
|
|psi|^2 = 0.238
|
|
==== e( 7) = 24.16189 eV ====
|
|
psi = 0.209*[# 1]+0.008*[# 3]+0.008*[# 4]+0.008*[# 6]+0.002*[# 2]
|
|
+0.002*[# 5]
|
|
|psi|^2 = 0.237
|
|
==== e( 8) = 27.24558 eV ====
|
|
psi = 0.215*[# 1]+0.008*[# 2]+0.008*[# 5]
|
|
|psi|^2 = 0.234
|
|
|
|
k = 0.5000000000 0.0000000000 0.8333333333
|
|
==== e( 1) = 11.73605 eV ====
|
|
psi = 0.479*[# 2]+0.479*[# 5]+0.008*[# 1]+0.003*[# 3]+0.003*[# 4]
|
|
+0.003*[# 6]
|
|
|psi|^2 = 0.975
|
|
==== e( 2) = 12.35432 eV ====
|
|
psi = 0.302*[# 3]+0.302*[# 4]+0.302*[# 6]+0.051*[# 1]+0.013*[# 2]
|
|
+0.013*[# 5]
|
|
|psi|^2 = 0.983
|
|
==== e( 3) = 12.54276 eV ====
|
|
psi = 0.326*[# 3]+0.326*[# 4]+0.326*[# 6]
|
|
|psi|^2 = 0.978
|
|
==== e( 4) = 14.48434 eV ====
|
|
psi = 0.489*[# 2]+0.489*[# 5]+0.005*[# 1]+0.005*[# 3]+0.005*[# 4]
|
|
+0.005*[# 6]
|
|
|psi|^2 = 0.998
|
|
==== e( 5) = 15.47399 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.998
|
|
==== e( 6) = 21.30369 eV ====
|
|
psi = 0.415*[# 1]+0.021*[# 3]+0.021*[# 4]+0.021*[# 6]+0.010*[# 2]
|
|
+0.010*[# 5]
|
|
|psi|^2 = 0.498
|
|
==== e( 7) = 24.31554 eV ====
|
|
psi = 0.007*[# 3]+0.007*[# 4]+0.007*[# 6]
|
|
|psi|^2 = 0.022
|
|
==== e( 8) = 27.00154 eV ====
|
|
psi = 0.330*[# 1]+0.006*[# 2]+0.006*[# 5]+0.002*[# 3]+0.002*[# 4]
|
|
+0.002*[# 6]
|
|
|psi|^2 = 0.349
|
|
|
|
k = -0.3333333333 -1.0000000000 0.0000000000
|
|
==== e( 1) = 11.25827 eV ====
|
|
psi = 0.480*[# 2]+0.480*[# 5]+0.027*[# 1]
|
|
|psi|^2 = 0.986
|
|
==== e( 2) = 11.80999 eV ====
|
|
psi = 0.329*[# 3]+0.329*[# 4]+0.329*[# 6]
|
|
|psi|^2 = 0.988
|
|
==== e( 3) = 13.53409 eV ====
|
|
psi = 0.317*[# 3]+0.317*[# 4]+0.317*[# 6]
|
|
|psi|^2 = 0.952
|
|
==== e( 4) = 14.79555 eV ====
|
|
psi = 0.495*[# 2]+0.495*[# 5]+0.008*[# 1]
|
|
|psi|^2 = 0.999
|
|
==== e( 5) = 15.69460 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 21.27243 eV ====
|
|
psi = 0.016*[# 3]+0.016*[# 4]+0.016*[# 6]
|
|
|psi|^2 = 0.048
|
|
==== e( 7) = 25.87499 eV ====
|
|
psi = 0.425*[# 1]+0.020*[# 2]+0.020*[# 5]
|
|
|psi|^2 = 0.466
|
|
==== e( 8) = 26.50075 eV ====
|
|
psi = 0.004*[# 3]+0.004*[# 4]+0.004*[# 6]
|
|
|psi|^2 = 0.011
|
|
|
|
k = -0.5000000000 -1.0000000000 0.0000000000
|
|
==== e( 1) = 11.57260 eV ====
|
|
psi = 0.491*[# 2]+0.491*[# 5]
|
|
|psi|^2 = 0.982
|
|
==== e( 2) = 12.52414 eV ====
|
|
psi = 0.325*[# 3]+0.325*[# 4]+0.325*[# 6]
|
|
|psi|^2 = 0.976
|
|
==== e( 3) = 12.52414 eV ====
|
|
psi = 0.325*[# 3]+0.325*[# 4]+0.325*[# 6]
|
|
|psi|^2 = 0.976
|
|
==== e( 4) = 14.49767 eV ====
|
|
psi = 0.490*[# 2]+0.490*[# 5]+0.019*[# 1]
|
|
|psi|^2 = 1.000
|
|
==== e( 5) = 15.69493 eV ====
|
|
psi = 0.333*[# 3]+0.333*[# 4]+0.333*[# 6]
|
|
|psi|^2 = 0.999
|
|
==== e( 6) = 23.77235 eV ====
|
|
psi = 0.008*[# 3]+0.008*[# 4]+0.008*[# 6]
|
|
|psi|^2 = 0.024
|
|
==== e( 7) = 23.77235 eV ====
|
|
psi = 0.008*[# 3]+0.008*[# 4]+0.008*[# 6]
|
|
|psi|^2 = 0.024
|
|
==== e( 8) = 26.15968 eV ====
|
|
psi = 0.009*[# 2]+0.009*[# 5]
|
|
|psi|^2 = 0.018
|
|
|
|
Lowdin Charges:
|
|
|
|
Atom # 1: total charge = 9.8849, s = 0.9446, p = 0.0000, d = 8.9403,
|
|
spin up = 5.2340, s = 0.4655,
|
|
spin up = 5.2340, p = 0.0000, pz= 0.0000, px= 0.0000, py= 0.0000,
|
|
spin up = 5.2340, d = 4.7685, dz2= 0.9618, dxz= 0.9483, dyz= 0.9483, dx2-y2= 0.9618, dxy= 0.9483,
|
|
spin down = 4.6508, s = 0.4791,
|
|
spin down = 4.6508, p = 0.0000, pz= 0.0000, px= 0.0000, py= 0.0000,
|
|
spin down = 4.6508, d = 4.1718, dz2= 0.8862, dxz= 0.7998, dyz= 0.7998, dx2-y2= 0.8862, dxy= 0.7998,
|
|
polarization = 0.5832, s = -0.0136, p = 0.0000, d = 0.5968,
|
|
Spilling Parameter: 0.0115
|
|
|
|
PROJWFC : 0.95s CPU 0.98s WALL
|
|
|
|
|
|
This run was terminated on: 15:26:11 7Feb2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|