mirror of https://gitlab.com/QEF/q-e.git
279 lines
7.7 KiB
Plaintext
279 lines
7.7 KiB
Plaintext
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Program MOLECULARPDOS 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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Molecular orbitals used for projection
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(data for the full system from file chainH2.atomic_proj.xml)
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Atomic wavefunctions used: 11 - 12
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Projecting onto eigenvectors number: 1 - 2
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(of the subsytem described in file H2.atomic_proj.xml)
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Atomic wavefunctions used: 1 - 2
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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 = 0.009*[# 1]+
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|psi|^2 = 0.009
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==== e( 2) = -12.85077 eV ====
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psi = 0.023*[# 1]+
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|psi|^2 = 0.023
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==== e( 3) = -12.16863 eV ====
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psi = 0.019*[# 1]+
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|psi|^2 = 0.020
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==== e( 4) = -7.26331 eV ====
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psi = 0.853*[# 1]+0.010*[# 2]+
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|psi|^2 = 0.864
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==== e( 5) = -4.87281 eV ====
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psi = 0.024*[# 1]+0.003*[# 2]+
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|psi|^2 = 0.027
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==== e( 6) = -3.53685 eV ====
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psi = 0.010*[# 1]+
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|psi|^2 = 0.010
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==== e( 7) = 2.30154 eV ====
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psi = 0.024*[# 2]+0.001*[# 1]+
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|psi|^2 = 0.025
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==== e( 8) = 2.82097 eV ====
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psi = 0.104*[# 2]+
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|psi|^2 = 0.104
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==== e( 9) = 5.13638 eV ====
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psi = 0.004*[# 1]+0.002*[# 2]+
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|psi|^2 = 0.006
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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 = 0.016*[# 2]+0.001*[# 1]+
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|psi|^2 = 0.017
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==== e( 12) = 7.79229 eV ====
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psi = 0.020*[# 2]+
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|psi|^2 = 0.021
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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 =
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|psi|^2 = 0.000
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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 = 0.012*[# 2]+
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|psi|^2 = 0.013
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==== e( 18) = 10.43697 eV ====
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psi = 0.002*[# 2]+
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|psi|^2 = 0.003
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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 = 0.008*[# 2]+
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|psi|^2 = 0.009
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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 = 0.010*[# 1]+
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|psi|^2 = 0.010
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==== e( 2) = -13.43307 eV ====
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psi = 0.017*[# 1]+
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|psi|^2 = 0.017
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==== e( 3) = -11.42171 eV ====
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psi = 0.028*[# 1]+
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|psi|^2 = 0.028
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==== e( 4) = -7.35962 eV ====
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psi = 0.759*[# 1]+0.003*[# 2]+
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|psi|^2 = 0.761
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==== e( 5) = -6.02867 eV ====
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psi = 0.121*[# 1]+0.004*[# 2]+
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|psi|^2 = 0.125
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==== e( 6) = -2.10865 eV ====
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psi = 0.004*[# 1]+0.003*[# 2]+
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|psi|^2 = 0.006
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==== e( 7) = 2.04755 eV ====
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psi = 0.087*[# 2]+
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|psi|^2 = 0.087
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==== e( 8) = 3.20399 eV ====
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psi = 0.106*[# 2]+0.002*[# 1]+
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|psi|^2 = 0.108
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==== e( 9) = 5.16303 eV ====
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psi = 0.025*[# 2]+0.004*[# 1]+
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|psi|^2 = 0.029
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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 = 0.008*[# 2]+
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|psi|^2 = 0.008
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==== e( 12) = 6.83346 eV ====
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psi = 0.017*[# 2]+
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|psi|^2 = 0.017
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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 = 0.040*[# 2]+
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|psi|^2 = 0.040
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==== e( 16) = 8.83902 eV ====
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psi = 0.003*[# 2]+
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|psi|^2 = 0.004
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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 = 0.012*[# 2]+
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|psi|^2 = 0.013
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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 = 0.011*[# 1]+
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|psi|^2 = 0.011
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==== e( 2) = -13.93570 eV ====
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psi = 0.014*[# 1]+
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|psi|^2 = 0.014
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==== e( 3) = -10.58994 eV ====
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psi = 0.039*[# 1]+
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|psi|^2 = 0.040
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==== e( 4) = -7.81072 eV ====
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psi = 0.337*[# 1]+
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|psi|^2 = 0.337
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==== e( 5) = -6.74652 eV ====
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psi = 0.536*[# 1]+0.003*[# 2]+
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|psi|^2 = 0.539
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==== e( 6) = -0.58627 eV ====
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psi = 0.006*[# 2]+0.002*[# 1]+
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|psi|^2 = 0.007
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==== e( 7) = 1.85280 eV ====
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psi = 0.117*[# 2]+
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|psi|^2 = 0.117
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==== e( 8) = 3.62344 eV ====
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psi = 0.070*[# 2]+0.004*[# 1]+
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|psi|^2 = 0.074
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==== e( 9) = 4.49609 eV ====
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psi = 0.013*[# 2]+0.001*[# 1]+
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|psi|^2 = 0.014
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==== e( 10) = 5.28007 eV ====
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psi = 0.073*[# 2]+0.002*[# 1]+
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|psi|^2 = 0.075
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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 = 0.015*[# 2]+
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|psi|^2 = 0.015
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==== e( 13) = 7.29317 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 14) = 7.84816 eV ====
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psi = 0.021*[# 2]+
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|psi|^2 = 0.021
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==== e( 15) = 8.29029 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 16) = 9.38156 eV ====
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psi = 0.015*[# 2]+0.002*[# 1]+
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|psi|^2 = 0.016
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==== e( 17) = 9.67632 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 18) = 10.74757 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 19) = 12.04143 eV ====
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psi = 0.002*[# 2]+0.001*[# 1]+
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|psi|^2 = 0.004
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==== e( 20) = 12.69028 eV ====
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psi = 0.022*[# 2]+
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|psi|^2 = 0.022
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k = 0.0000000000 0.0000000000 0.2187500000
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==== e( 1) = -14.69760 eV ====
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psi = 0.014*[# 1]+
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|psi|^2 = 0.014
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==== e( 2) = -14.35158 eV ====
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psi = 0.009*[# 1]+
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|psi|^2 = 0.010
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==== e( 3) = -9.69021 eV ====
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psi = 0.069*[# 1]+
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|psi|^2 = 0.069
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==== e( 4) = -8.70349 eV ====
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psi = 0.089*[# 1]+
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|psi|^2 = 0.090
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==== e( 5) = -6.92266 eV ====
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psi = 0.756*[# 1]+
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|psi|^2 = 0.756
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==== e( 6) = 1.00494 eV ====
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psi = 0.021*[# 2]+
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|psi|^2 = 0.022
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==== e( 7) = 1.76248 eV ====
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psi = 0.119*[# 2]+
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|psi|^2 = 0.120
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==== e( 8) = 2.76944 eV ====
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psi =
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|psi|^2 = 0.001
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==== e( 9) = 3.94252 eV ====
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psi = 0.014*[# 2]+0.006*[# 1]+
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|psi|^2 = 0.019
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==== e( 10) = 5.13434 eV ====
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psi = 0.169*[# 2]+
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|psi|^2 = 0.170
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==== e( 11) = 6.47546 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 12) = 6.62859 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 13) = 6.90653 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 14) = 7.13366 eV ====
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psi = 0.008*[# 2]+
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|psi|^2 = 0.008
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==== e( 15) = 8.39397 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 16) = 9.40298 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 17) = 10.22932 eV ====
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psi = 0.010*[# 2]+0.002*[# 1]+
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|psi|^2 = 0.012
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==== e( 18) = 11.22359 eV ====
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psi = 0.017*[# 2]+
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|psi|^2 = 0.018
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==== e( 19) = 11.67987 eV ====
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psi =
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|psi|^2 = 0.000
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==== e( 20) = 12.69895 eV ====
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psi =
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|psi|^2 = 0.000
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MOLECULARPDO : 0.02s CPU 0.02s WALL
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This run was terminated on: 10:10:27 8Feb2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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