mirror of https://gitlab.com/QEF/q-e.git
444 lines
19 KiB
Plaintext
444 lines
19 KiB
Plaintext
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Program PROJWFC v.6.0 (svn rev. 13286) starts on 8Feb2017 at 10:10:27
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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/chainH2.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 = PBE ( 1 4 3 4 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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============================================================
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| pseudopotential report for atomic species: 1 |
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| pseudo potential version 7 3 2 |
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------------------------------------------------------------
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| hydrogen PBE exchange-corr |
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| z = 1. zv( 1) = 1. exfact = 5.00000 |
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| ifpcor = 0 atomic energy = -0.91772 Ry |
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| index orbital occupation energy |
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| 1 100 1.00 -0.48 |
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| rinner = 0.5000 |
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| new generation scheme: |
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| nbeta = 1 kkbeta = 271 rcloc = 0.6000 |
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| ibeta l epsilon rcut |
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| 1 0 -0.48 0.80 |
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============================================================
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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 152 152 44 4138 4138 602
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Max 153 153 45 4141 4141 603
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Sum 305 305 89 8279 8279 1205
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negative rho (up, down): 4.072E-04 0.000E+00
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Gaussian broadening (read from input): ngauss,degauss= 0 0.014700
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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 (H ), wfc 1 (l=0 m= 1)
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state # 2: atom 2 (H ), wfc 1 (l=0 m= 1)
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state # 3: atom 3 (H ), wfc 1 (l=0 m= 1)
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state # 4: atom 4 (H ), wfc 1 (l=0 m= 1)
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state # 5: atom 5 (H ), wfc 1 (l=0 m= 1)
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state # 6: atom 6 (H ), wfc 1 (l=0 m= 1)
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state # 7: atom 7 (H ), wfc 1 (l=0 m= 1)
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state # 8: atom 8 (H ), wfc 1 (l=0 m= 1)
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state # 9: atom 9 (H ), wfc 1 (l=0 m= 1)
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state # 10: atom 10 (H ), wfc 1 (l=0 m= 1)
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state # 11: atom 11 (H ), wfc 1 (l=0 m= 1)
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state # 12: atom 12 (H ), wfc 1 (l=0 m= 1)
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k = 0.0000000000 0.0000000000 0.0312500000
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==== e( 1) = -15.19434 eV ====
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psi = 0.097*[# 6]+0.094*[# 5]+0.094*[# 7]+0.088*[# 4]+0.088*[# 8]+
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+0.083*[# 3]+0.083*[# 9]+0.081*[# 2]+0.081*[# 10]+0.081*[# 1]+
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+0.005*[# 11]+0.005*[# 12]+
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|psi|^2 = 0.880
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==== e( 2) = -12.85077 eV ====
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psi = 0.110*[# 1]+0.100*[# 6]+0.099*[# 2]+0.099*[# 10]+0.091*[# 5]+
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+0.091*[# 7]+0.080*[# 3]+0.080*[# 9]+0.078*[# 4]+0.078*[# 8]+
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+0.012*[# 11]+0.012*[# 12]+
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|psi|^2 = 0.931
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==== e( 3) = -12.16863 eV ====
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psi = 0.108*[# 3]+0.108*[# 9]+0.107*[# 4]+0.107*[# 8]+0.089*[# 2]+
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+0.089*[# 10]+0.084*[# 5]+0.084*[# 7]+0.077*[# 1]+0.070*[# 6]+
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+0.010*[# 11]+0.010*[# 12]+
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|psi|^2 = 0.943
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==== e( 4) = -7.26331 eV ====
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psi = 0.448*[# 11]+0.448*[# 12]+0.020*[# 1]+0.018*[# 4]+0.018*[# 8]+
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+0.008*[# 5]+0.008*[# 7]+0.006*[# 2]+0.006*[# 10]+0.004*[# 3]+
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+0.004*[# 9]+0.002*[# 6]+
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|psi|^2 = 0.991
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==== e( 5) = -4.87281 eV ====
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psi = 0.110*[# 5]+0.110*[# 7]+0.108*[# 2]+0.108*[# 10]+0.094*[# 3]+
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+0.094*[# 9]+0.091*[# 6]+0.088*[# 4]+0.088*[# 8]+0.076*[# 1]+
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+0.016*[# 11]+0.016*[# 12]+
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|psi|^2 = 0.997
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==== e( 6) = -3.53685 eV ====
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psi = 0.115*[# 6]+0.106*[# 1]+0.104*[# 3]+0.104*[# 9]+0.100*[# 4]+
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+0.100*[# 8]+0.089*[# 5]+0.089*[# 7]+0.087*[# 2]+0.087*[# 10]+
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+0.008*[# 11]+0.008*[# 12]+
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|psi|^2 = 0.999
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==== e( 7) = 2.30154 eV ====
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psi = 0.053*[# 11]+0.053*[# 12]+0.022*[# 1]+0.017*[# 2]+0.017*[# 10]+
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+0.010*[# 3]+0.010*[# 9]+0.006*[# 4]+0.006*[# 8]+0.003*[# 5]+
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+0.003*[# 7]+0.002*[# 6]+
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|psi|^2 = 0.201
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==== e( 8) = 2.82097 eV ====
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psi = 0.245*[# 11]+0.245*[# 12]+0.009*[# 2]+0.009*[# 10]+0.006*[# 3]+
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+0.006*[# 9]+0.003*[# 1]+0.002*[# 4]+0.002*[# 8]+0.001*[# 5]+
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+0.001*[# 6]+0.001*[# 7]+
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|psi|^2 = 0.530
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==== e( 9) = 5.13638 eV ====
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psi = 0.005*[# 6]+0.005*[# 11]+0.005*[# 12]+0.005*[# 5]+0.005*[# 7]+
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+0.002*[# 1]+0.002*[# 2]+0.002*[# 10]+0.001*[# 4]+0.001*[# 8]+
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|psi|^2 = 0.035
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==== e( 10) = 6.00372 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 11) = 7.14215 eV ====
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psi = 0.035*[# 11]+0.035*[# 12]+0.009*[# 4]+0.009*[# 8]+0.005*[# 3]+
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+0.005*[# 9]+0.002*[# 5]+0.002*[# 7]+0.002*[# 2]+0.002*[# 10]+
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|psi|^2 = 0.106
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==== e( 12) = 7.79229 eV ====
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psi = 0.050*[# 11]+0.050*[# 12]+0.010*[# 4]+0.010*[# 8]+0.007*[# 3]+
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+0.007*[# 9]+0.004*[# 6]+0.003*[# 2]+0.003*[# 10]+0.002*[# 1]+
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+0.001*[# 5]+0.001*[# 7]+
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|psi|^2 = 0.149
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==== e( 13) = 7.99184 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 14) = 8.49502 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 15) = 8.51453 eV ====
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psi = 0.091*[# 6]+0.090*[# 5]+0.090*[# 7]+0.090*[# 1]+0.089*[# 3]+
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+0.089*[# 9]+0.088*[# 4]+0.088*[# 8]+0.087*[# 2]+0.087*[# 10]+
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+0.001*[# 11]+0.001*[# 12]+
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|psi|^2 = 0.892
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==== e( 16) = 9.13842 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 17) = 9.75167 eV ====
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psi = 0.028*[# 11]+0.028*[# 12]+0.010*[# 6]+0.009*[# 1]+0.005*[# 3]+
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+0.005*[# 9]+0.002*[# 2]+0.003*[# 5]+0.003*[# 7]+0.002*[# 10]+
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+0.002*[# 4]+0.002*[# 8]+
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|psi|^2 = 0.097
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==== e( 18) = 10.43697 eV ====
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psi = 0.073*[# 4]+0.073*[# 8]+0.064*[# 3]+0.064*[# 9]+0.060*[# 1]+
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+0.060*[# 2]+0.060*[# 10]+0.060*[# 5]+0.060*[# 7]+0.054*[# 6]+
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+0.006*[# 11]+0.006*[# 12]+
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|psi|^2 = 0.639
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==== e( 19) = 10.63566 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 20) = 10.89078 eV ====
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psi = 0.042*[# 6]+0.040*[# 5]+0.040*[# 7]+0.038*[# 2]+0.038*[# 10]+
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+0.033*[# 1]+0.030*[# 3]+0.030*[# 9]+0.022*[# 4]+0.022*[# 8]+
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+0.020*[# 11]+0.020*[# 12]+
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|psi|^2 = 0.375
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k = 0.0000000000 0.0000000000 0.0937500000
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==== e( 1) = -15.11056 eV ====
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psi = 0.098*[# 6]+0.095*[# 5]+0.095*[# 7]+0.088*[# 4]+0.088*[# 8]+
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+0.083*[# 3]+0.083*[# 9]+0.081*[# 2]+0.081*[# 10]+0.080*[# 1]+
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+0.005*[# 11]+0.005*[# 12]+
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|psi|^2 = 0.882
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==== e( 2) = -13.43307 eV ====
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psi = 0.099*[# 1]+0.095*[# 2]+0.095*[# 10]+0.089*[# 6]+0.088*[# 3]+
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+0.088*[# 9]+0.088*[# 5]+0.088*[# 7]+0.085*[# 4]+0.085*[# 8]+
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+0.009*[# 11]+0.009*[# 12]+
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|psi|^2 = 0.920
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==== e( 3) = -11.42171 eV ====
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psi = 0.101*[# 3]+0.101*[# 9]+0.098*[# 4]+0.098*[# 8]+0.093*[# 2]+
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+0.093*[# 10]+0.087*[# 1]+0.086*[# 5]+0.086*[# 7]+0.080*[# 6]+
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+0.015*[# 11]+0.015*[# 12]+
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|psi|^2 = 0.954
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==== e( 4) = -7.35962 eV ====
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psi = 0.399*[# 11]+0.399*[# 12]+0.037*[# 1]+0.034*[# 4]+0.034*[# 8]+
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+0.016*[# 5]+0.016*[# 7]+0.015*[# 2]+0.015*[# 10]+0.014*[# 3]+
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+0.014*[# 9]+
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|psi|^2 = 0.991
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==== e( 5) = -6.02867 eV ====
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psi = 0.104*[# 6]+0.097*[# 5]+0.097*[# 7]+0.091*[# 2]+0.091*[# 10]+
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+0.087*[# 3]+0.087*[# 9]+0.072*[# 4]+0.072*[# 8]+0.066*[# 1]+
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+0.066*[# 11]+0.066*[# 12]+
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|psi|^2 = 0.995
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==== e( 6) = -2.10865 eV ====
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psi = 0.103*[# 6]+0.101*[# 3]+0.101*[# 9]+0.101*[# 1]+0.099*[# 4]+
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+0.099*[# 8]+0.096*[# 5]+0.096*[# 7]+0.094*[# 2]+0.094*[# 10]+
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+0.007*[# 11]+0.007*[# 12]+
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|psi|^2 = 0.999
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==== e( 7) = 2.04755 eV ====
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psi = 0.123*[# 11]+0.123*[# 12]+0.018*[# 1]+0.017*[# 2]+0.017*[# 10]+
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+0.010*[# 3]+0.010*[# 9]+0.005*[# 4]+0.005*[# 8]+0.002*[# 5]+
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+0.002*[# 7]+
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|psi|^2 = 0.330
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==== e( 8) = 3.20399 eV ====
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psi = 0.156*[# 11]+0.156*[# 12]+0.009*[# 2]+0.009*[# 10]+0.006*[# 3]+
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+0.006*[# 9]+0.005*[# 1]+0.005*[# 6]+0.004*[# 5]+0.004*[# 7]+
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+0.003*[# 4]+0.003*[# 8]+
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|psi|^2 = 0.367
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==== e( 9) = 5.16303 eV ====
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psi = 0.036*[# 11]+0.036*[# 12]+0.005*[# 5]+0.005*[# 7]+0.005*[# 2]+
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+0.005*[# 10]+0.005*[# 4]+0.005*[# 8]+0.003*[# 3]+0.003*[# 9]+
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+0.002*[# 6]+
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|psi|^2 = 0.109
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==== e( 10) = 6.08671 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 11) = 6.36747 eV ====
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psi = 0.080*[# 4]+0.080*[# 8]+0.074*[# 3]+0.074*[# 9]+0.065*[# 6]+
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+0.063*[# 1]+0.061*[# 2]+0.061*[# 10]+0.057*[# 5]+0.057*[# 7]+
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+0.012*[# 11]+0.012*[# 12]+
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|psi|^2 = 0.695
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==== e( 12) = 6.83346 eV ====
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psi = 0.037*[# 6]+0.035*[# 5]+0.035*[# 7]+0.034*[# 1]+0.031*[# 2]+
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+0.031*[# 10]+0.025*[# 3]+0.025*[# 9]+0.024*[# 11]+0.024*[# 12]+
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+0.019*[# 4]+0.019*[# 8]+
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|psi|^2 = 0.340
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==== e( 13) = 7.75142 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 14) = 8.21805 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 15) = 8.46902 eV ====
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psi = 0.058*[# 11]+0.058*[# 12]+0.004*[# 5]+0.004*[# 7]+0.003*[# 4]+
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+0.003*[# 8]+0.002*[# 3]+0.002*[# 9]+0.002*[# 1]+0.001*[# 2]+
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+0.001*[# 10]+
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|psi|^2 = 0.142
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==== e( 16) = 8.83902 eV ====
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psi = 0.004*[# 11]+0.004*[# 12]+0.002*[# 6]+0.002*[# 1]+0.001*[# 2]+
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+0.001*[# 10]+0.001*[# 5]+0.001*[# 7]+
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|psi|^2 = 0.019
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==== e( 17) = 9.87912 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 18) = 10.13491 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 19) = 11.66218 eV ====
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psi = 0.019*[# 11]+0.019*[# 12]+0.007*[# 4]+0.007*[# 8]+0.005*[# 5]+
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+0.005*[# 7]+0.003*[# 3]+0.003*[# 9]+0.003*[# 1]+0.002*[# 2]+
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+0.002*[# 10]+
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|psi|^2 = 0.074
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==== e( 20) = 12.14923 eV ====
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psi =
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|psi|^2 = 0.000
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k = 0.0000000000 0.0000000000 0.1562500000
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==== e( 1) = -14.94566 eV ====
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psi = 0.101*[# 6]+0.098*[# 5]+0.098*[# 7]+0.089*[# 4]+0.089*[# 8]+
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+0.082*[# 3]+0.082*[# 9]+0.079*[# 2]+0.079*[# 10]+0.078*[# 1]+
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+0.006*[# 11]+0.006*[# 12]+
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|psi|^2 = 0.887
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==== e( 2) = -13.93570 eV ====
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psi = 0.099*[# 1]+0.096*[# 2]+0.096*[# 10]+0.089*[# 3]+0.089*[# 9]+
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+0.085*[# 4]+0.085*[# 8]+0.085*[# 5]+0.085*[# 7]+0.084*[# 6]+
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+0.007*[# 11]+0.007*[# 12]+
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|psi|^2 = 0.909
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==== e( 3) = -10.58994 eV ====
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psi = 0.102*[# 3]+0.102*[# 9]+0.095*[# 4]+0.095*[# 8]+0.095*[# 2]+
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+0.095*[# 10]+0.088*[# 1]+0.085*[# 5]+0.085*[# 7]+0.082*[# 6]+
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+0.021*[# 11]+0.021*[# 12]+
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|psi|^2 = 0.965
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==== e( 4) = -7.81072 eV ====
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psi = 0.178*[# 11]+0.178*[# 12]+0.088*[# 1]+0.087*[# 4]+0.087*[# 8]+
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+0.059*[# 2]+0.059*[# 10]+0.057*[# 5]+0.057*[# 7]+0.056*[# 3]+
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+0.056*[# 9]+0.025*[# 6]+
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|psi|^2 = 0.988
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==== e( 5) = -6.74652 eV ====
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psi = 0.282*[# 11]+0.282*[# 12]+0.082*[# 6]+0.056*[# 5]+0.056*[# 7]+
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+0.045*[# 2]+0.045*[# 10]+0.043*[# 3]+0.043*[# 9]+0.020*[# 4]+
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+0.020*[# 8]+0.018*[# 1]+
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|psi|^2 = 0.992
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==== e( 6) = -0.58627 eV ====
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psi = 0.102*[# 1]+0.100*[# 3]+0.100*[# 9]+0.099*[# 4]+0.099*[# 8]+
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+0.099*[# 6]+0.097*[# 5]+0.097*[# 7]+0.094*[# 2]+0.094*[# 10]+
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+0.008*[# 11]+0.008*[# 12]+
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|psi|^2 = 0.997
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==== e( 7) = 1.85280 eV ====
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psi = 0.146*[# 11]+0.146*[# 12]+0.018*[# 1]+0.018*[# 2]+0.018*[# 10]+
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+0.010*[# 3]+0.010*[# 9]+0.006*[# 4]+0.006*[# 8]+
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|psi|^2 = 0.378
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==== e( 8) = 3.62344 eV ====
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psi = 0.091*[# 11]+0.091*[# 12]+0.011*[# 6]+0.009*[# 2]+0.009*[# 10]+
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+0.006*[# 5]+0.006*[# 7]+0.006*[# 3]+0.006*[# 9]+0.004*[# 1]+
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+0.002*[# 4]+0.002*[# 8]+
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|psi|^2 = 0.244
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==== e( 9) = 4.49609 eV ====
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psi = 0.098*[# 4]+0.098*[# 8]+0.094*[# 3]+0.094*[# 9]+0.086*[# 2]+
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+0.086*[# 10]+0.078*[# 5]+0.078*[# 7]+0.073*[# 6]+0.065*[# 1]+
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+0.016*[# 11]+0.016*[# 12]+
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|psi|^2 = 0.883
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==== e( 10) = 5.28007 eV ====
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psi = 0.091*[# 11]+0.091*[# 12]+0.034*[# 1]+0.026*[# 6]+0.017*[# 5]+
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+0.017*[# 7]+0.011*[# 2]+0.011*[# 10]+0.009*[# 3]+0.009*[# 9]+
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+0.006*[# 4]+0.006*[# 8]+
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|psi|^2 = 0.329
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==== e( 11) = 6.25027 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 12) = 6.47984 eV ====
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psi = 0.018*[# 11]+0.018*[# 12]+0.003*[# 5]+0.003*[# 7]+0.003*[# 2]+
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+0.003*[# 10]+0.002*[# 3]+0.002*[# 9]+0.001*[# 1]+
|
|
|psi|^2 = 0.054
|
|
==== e( 13) = 7.29317 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 14) = 7.84816 eV ====
|
|
psi = 0.026*[# 11]+0.026*[# 12]+0.002*[# 1]+0.002*[# 2]+0.002*[# 10]+
|
|
+0.001*[# 3]+0.001*[# 9]+
|
|
|psi|^2 = 0.062
|
|
==== e( 15) = 8.29029 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 16) = 9.38156 eV ====
|
|
psi = 0.020*[# 11]+0.020*[# 12]+0.003*[# 5]+0.003*[# 7]+0.002*[# 4]+
|
|
+0.002*[# 8]+0.001*[# 6]+
|
|
|psi|^2 = 0.052
|
|
==== e( 17) = 9.67632 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 18) = 10.74757 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 19) = 12.04143 eV ====
|
|
psi = 0.004*[# 6]+0.004*[# 11]+0.004*[# 12]+0.003*[# 5]+0.003*[# 7]+
|
|
|psi|^2 = 0.018
|
|
==== e( 20) = 12.69028 eV ====
|
|
psi = 0.028*[# 11]+0.028*[# 12]+0.004*[# 4]+0.004*[# 8]+0.002*[# 5]+
|
|
+0.002*[# 7]+
|
|
|psi|^2 = 0.072
|
|
|
|
k = 0.0000000000 0.0000000000 0.2187500000
|
|
==== e( 1) = -14.69760 eV ====
|
|
psi = 0.117*[# 6]+0.110*[# 5]+0.110*[# 7]+0.094*[# 4]+0.094*[# 8]+
|
|
+0.078*[# 3]+0.078*[# 9]+0.068*[# 2]+0.068*[# 10]+0.064*[# 1]+
|
|
+0.007*[# 11]+0.007*[# 12]+
|
|
|psi|^2 = 0.896
|
|
==== e( 2) = -14.35158 eV ====
|
|
psi = 0.112*[# 1]+0.106*[# 2]+0.106*[# 10]+0.094*[# 3]+0.094*[# 9]+
|
|
+0.081*[# 4]+0.081*[# 8]+0.072*[# 5]+0.072*[# 7]+0.068*[# 6]+
|
|
+0.005*[# 11]+0.005*[# 12]+
|
|
|psi|^2 = 0.897
|
|
==== e( 3) = -9.69021 eV ====
|
|
psi = 0.111*[# 3]+0.111*[# 9]+0.097*[# 2]+0.097*[# 10]+0.088*[# 6]+
|
|
+0.084*[# 4]+0.084*[# 8]+0.077*[# 5]+0.077*[# 7]+0.075*[# 1]+
|
|
+0.037*[# 11]+0.037*[# 12]+
|
|
|psi|^2 = 0.974
|
|
==== e( 4) = -8.70349 eV ====
|
|
psi = 0.119*[# 1]+0.117*[# 4]+0.117*[# 8]+0.090*[# 5]+0.090*[# 7]+
|
|
+0.082*[# 2]+0.082*[# 10]+0.072*[# 3]+0.072*[# 9]+0.048*[# 11]+
|
|
+0.048*[# 12]+0.047*[# 6]+
|
|
|psi|^2 = 0.982
|
|
==== e( 5) = -6.92266 eV ====
|
|
psi = 0.397*[# 11]+0.397*[# 12]+0.055*[# 6]+0.031*[# 5]+0.031*[# 7]+
|
|
+0.020*[# 2]+0.020*[# 10]+0.019*[# 3]+0.019*[# 9]+0.001*[# 4]+
|
|
+0.001*[# 8]+
|
|
|psi|^2 = 0.992
|
|
==== e( 6) = 1.00494 eV ====
|
|
psi = 0.116*[# 1]+0.100*[# 5]+0.100*[# 7]+0.091*[# 3]+0.091*[# 9]+
|
|
+0.089*[# 4]+0.089*[# 8]+0.086*[# 6]+0.084*[# 2]+0.084*[# 10]+
|
|
+0.025*[# 11]+0.025*[# 12]+
|
|
|psi|^2 = 0.980
|
|
==== e( 7) = 1.76248 eV ====
|
|
psi = 0.141*[# 11]+0.141*[# 12]+0.029*[# 2]+0.029*[# 10]+0.018*[# 4]+
|
|
+0.018*[# 8]+0.014*[# 3]+0.014*[# 9]+0.012*[# 1]+0.012*[# 6]+
|
|
|psi|^2 = 0.429
|
|
==== e( 8) = 2.76944 eV ====
|
|
psi = 0.107*[# 3]+0.107*[# 9]+0.101*[# 4]+0.101*[# 8]+0.095*[# 2]+
|
|
+0.095*[# 10]+0.092*[# 6]+0.087*[# 5]+0.087*[# 7]+0.074*[# 1]+
|
|
|psi|^2 = 0.948
|
|
==== e( 9) = 3.94252 eV ====
|
|
psi = 0.019*[# 11]+0.019*[# 12]+0.017*[# 6]+0.009*[# 5]+0.009*[# 7]+
|
|
+0.008*[# 2]+0.008*[# 10]+0.005*[# 3]+0.005*[# 9]+0.003*[# 4]+
|
|
+0.003*[# 8]+
|
|
|psi|^2 = 0.106
|
|
==== e( 10) = 5.13434 eV ====
|
|
psi = 0.200*[# 11]+0.200*[# 12]+0.022*[# 1]+0.007*[# 5]+0.007*[# 7]+
|
|
+0.004*[# 2]+0.004*[# 10]+0.003*[# 6]+
|
|
|psi|^2 = 0.453
|
|
==== e( 11) = 6.47546 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 12) = 6.62859 eV ====
|
|
psi = 0.002*[# 2]+0.002*[# 3]+0.002*[# 9]+0.002*[# 10]+
|
|
|psi|^2 = 0.008
|
|
==== e( 13) = 6.90653 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 14) = 7.13366 eV ====
|
|
psi = 0.010*[# 11]+0.010*[# 12]+0.001*[# 2]+0.001*[# 10]+0.001*[# 1]+
|
|
+0.001*[# 3]+0.001*[# 9]+
|
|
|psi|^2 = 0.026
|
|
==== e( 15) = 8.39397 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 16) = 9.40298 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 17) = 10.22932 eV ====
|
|
psi = 0.013*[# 11]+0.013*[# 12]+0.003*[# 5]+0.003*[# 6]+0.003*[# 7]+
|
|
+0.001*[# 4]+0.001*[# 8]+
|
|
|psi|^2 = 0.038
|
|
==== e( 18) = 11.22359 eV ====
|
|
psi = 0.021*[# 11]+0.021*[# 12]+0.003*[# 5]+0.003*[# 7]+0.002*[# 4]+
|
|
+0.002*[# 8]+0.002*[# 6]+
|
|
|psi|^2 = 0.052
|
|
==== e( 19) = 11.67987 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
==== e( 20) = 12.69895 eV ====
|
|
psi =
|
|
|psi|^2 = 0.000
|
|
|
|
Lowdin Charges:
|
|
|
|
Atom # 1: total charge = 0.9498, s = 0.9498,
|
|
Atom # 2: total charge = 0.9316, s = 0.9316,
|
|
Atom # 3: total charge = 0.9423, s = 0.9423,
|
|
Atom # 4: total charge = 0.9492, s = 0.9492,
|
|
Atom # 5: total charge = 0.9564, s = 0.9564,
|
|
Atom # 6: total charge = 0.9425, s = 0.9425,
|
|
Atom # 7: total charge = 0.9564, s = 0.9564,
|
|
Atom # 8: total charge = 0.9492, s = 0.9492,
|
|
Atom # 9: total charge = 0.9423, s = 0.9423,
|
|
Atom # 10: total charge = 0.9316, s = 0.9316,
|
|
Atom # 11: total charge = 1.0103, s = 1.0103,
|
|
Atom # 12: total charge = 1.0103, s = 1.0103,
|
|
Spilling Parameter: 0.0440
|
|
|
|
PROJWFC : 0.09s CPU 0.10s WALL
|
|
|
|
|
|
This run was terminated on: 10:10:27 8Feb2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|