Program MOLECULARPDOS v.6.0 (svn rev. 13286) starts on 8Feb2017 at 10:10:27 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Molecular orbitals used for projection (data for the full system from file chainH2.atomic_proj.xml) Atomic wavefunctions used: 11 - 12 Projecting onto eigenvectors number: 1 - 2 (of the subsytem described in file H2.atomic_proj.xml) Atomic wavefunctions used: 1 - 2 k = 0.0000000000 0.0000000000 0.0312500000 ==== e( 1) = -15.19434 eV ==== psi = 0.009*[# 1]+ |psi|^2 = 0.009 ==== e( 2) = -12.85077 eV ==== psi = 0.023*[# 1]+ |psi|^2 = 0.023 ==== e( 3) = -12.16863 eV ==== psi = 0.019*[# 1]+ |psi|^2 = 0.020 ==== e( 4) = -7.26331 eV ==== psi = 0.853*[# 1]+0.010*[# 2]+ |psi|^2 = 0.864 ==== e( 5) = -4.87281 eV ==== psi = 0.024*[# 1]+0.003*[# 2]+ |psi|^2 = 0.027 ==== e( 6) = -3.53685 eV ==== psi = 0.010*[# 1]+ |psi|^2 = 0.010 ==== e( 7) = 2.30154 eV ==== psi = 0.024*[# 2]+0.001*[# 1]+ |psi|^2 = 0.025 ==== e( 8) = 2.82097 eV ==== psi = 0.104*[# 2]+ |psi|^2 = 0.104 ==== e( 9) = 5.13638 eV ==== psi = 0.004*[# 1]+0.002*[# 2]+ |psi|^2 = 0.006 ==== e( 10) = 6.00372 eV ==== psi = |psi|^2 = 0.000 ==== e( 11) = 7.14215 eV ==== psi = 0.016*[# 2]+0.001*[# 1]+ |psi|^2 = 0.017 ==== e( 12) = 7.79229 eV ==== psi = 0.020*[# 2]+ |psi|^2 = 0.021 ==== e( 13) = 7.99184 eV ==== psi = |psi|^2 = 0.000 ==== e( 14) = 8.49502 eV ==== psi = |psi|^2 = 0.000 ==== e( 15) = 8.51453 eV ==== psi = |psi|^2 = 0.000 ==== e( 16) = 9.13842 eV ==== psi = |psi|^2 = 0.000 ==== e( 17) = 9.75167 eV ==== psi = 0.012*[# 2]+ |psi|^2 = 0.013 ==== e( 18) = 10.43697 eV ==== psi = 0.002*[# 2]+ |psi|^2 = 0.003 ==== e( 19) = 10.63566 eV ==== psi = |psi|^2 = 0.000 ==== e( 20) = 10.89078 eV ==== psi = 0.008*[# 2]+ |psi|^2 = 0.009 k = 0.0000000000 0.0000000000 0.0937500000 ==== e( 1) = -15.11056 eV ==== psi = 0.010*[# 1]+ |psi|^2 = 0.010 ==== e( 2) = -13.43307 eV ==== psi = 0.017*[# 1]+ |psi|^2 = 0.017 ==== e( 3) = -11.42171 eV ==== psi = 0.028*[# 1]+ |psi|^2 = 0.028 ==== e( 4) = -7.35962 eV ==== psi = 0.759*[# 1]+0.003*[# 2]+ |psi|^2 = 0.761 ==== e( 5) = -6.02867 eV ==== psi = 0.121*[# 1]+0.004*[# 2]+ |psi|^2 = 0.125 ==== e( 6) = -2.10865 eV ==== psi = 0.004*[# 1]+0.003*[# 2]+ |psi|^2 = 0.006 ==== e( 7) = 2.04755 eV ==== psi = 0.087*[# 2]+ |psi|^2 = 0.087 ==== e( 8) = 3.20399 eV ==== psi = 0.106*[# 2]+0.002*[# 1]+ |psi|^2 = 0.108 ==== e( 9) = 5.16303 eV ==== psi = 0.025*[# 2]+0.004*[# 1]+ |psi|^2 = 0.029 ==== e( 10) = 6.08671 eV ==== psi = |psi|^2 = 0.000 ==== e( 11) = 6.36747 eV ==== psi = 0.008*[# 2]+ |psi|^2 = 0.008 ==== e( 12) = 6.83346 eV ==== psi = 0.017*[# 2]+ |psi|^2 = 0.017 ==== e( 13) = 7.75142 eV ==== psi = |psi|^2 = 0.000 ==== e( 14) = 8.21805 eV ==== psi = |psi|^2 = 0.000 ==== e( 15) = 8.46902 eV ==== psi = 0.040*[# 2]+ |psi|^2 = 0.040 ==== e( 16) = 8.83902 eV ==== psi = 0.003*[# 2]+ |psi|^2 = 0.004 ==== e( 17) = 9.87912 eV ==== psi = |psi|^2 = 0.000 ==== e( 18) = 10.13491 eV ==== psi = |psi|^2 = 0.000 ==== e( 19) = 11.66218 eV ==== psi = 0.012*[# 2]+ |psi|^2 = 0.013 ==== e( 20) = 12.14923 eV ==== psi = |psi|^2 = 0.000 k = 0.0000000000 0.0000000000 0.1562500000 ==== e( 1) = -14.94566 eV ==== psi = 0.011*[# 1]+ |psi|^2 = 0.011 ==== e( 2) = -13.93570 eV ==== psi = 0.014*[# 1]+ |psi|^2 = 0.014 ==== e( 3) = -10.58994 eV ==== psi = 0.039*[# 1]+ |psi|^2 = 0.040 ==== e( 4) = -7.81072 eV ==== psi = 0.337*[# 1]+ |psi|^2 = 0.337 ==== e( 5) = -6.74652 eV ==== psi = 0.536*[# 1]+0.003*[# 2]+ |psi|^2 = 0.539 ==== e( 6) = -0.58627 eV ==== psi = 0.006*[# 2]+0.002*[# 1]+ |psi|^2 = 0.007 ==== e( 7) = 1.85280 eV ==== psi = 0.117*[# 2]+ |psi|^2 = 0.117 ==== e( 8) = 3.62344 eV ==== psi = 0.070*[# 2]+0.004*[# 1]+ |psi|^2 = 0.074 ==== e( 9) = 4.49609 eV ==== psi = 0.013*[# 2]+0.001*[# 1]+ |psi|^2 = 0.014 ==== e( 10) = 5.28007 eV ==== psi = 0.073*[# 2]+0.002*[# 1]+ |psi|^2 = 0.075 ==== e( 11) = 6.25027 eV ==== psi = |psi|^2 = 0.000 ==== e( 12) = 6.47984 eV ==== psi = 0.015*[# 2]+ |psi|^2 = 0.015 ==== e( 13) = 7.29317 eV ==== psi = |psi|^2 = 0.000 ==== e( 14) = 7.84816 eV ==== psi = 0.021*[# 2]+ |psi|^2 = 0.021 ==== e( 15) = 8.29029 eV ==== psi = |psi|^2 = 0.000 ==== e( 16) = 9.38156 eV ==== psi = 0.015*[# 2]+0.002*[# 1]+ |psi|^2 = 0.016 ==== 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 = 0.002*[# 2]+0.001*[# 1]+ |psi|^2 = 0.004 ==== e( 20) = 12.69028 eV ==== psi = 0.022*[# 2]+ |psi|^2 = 0.022 k = 0.0000000000 0.0000000000 0.2187500000 ==== e( 1) = -14.69760 eV ==== psi = 0.014*[# 1]+ |psi|^2 = 0.014 ==== e( 2) = -14.35158 eV ==== psi = 0.009*[# 1]+ |psi|^2 = 0.010 ==== e( 3) = -9.69021 eV ==== psi = 0.069*[# 1]+ |psi|^2 = 0.069 ==== e( 4) = -8.70349 eV ==== psi = 0.089*[# 1]+ |psi|^2 = 0.090 ==== e( 5) = -6.92266 eV ==== psi = 0.756*[# 1]+ |psi|^2 = 0.756 ==== e( 6) = 1.00494 eV ==== psi = 0.021*[# 2]+ |psi|^2 = 0.022 ==== e( 7) = 1.76248 eV ==== psi = 0.119*[# 2]+ |psi|^2 = 0.120 ==== e( 8) = 2.76944 eV ==== psi = |psi|^2 = 0.001 ==== e( 9) = 3.94252 eV ==== psi = 0.014*[# 2]+0.006*[# 1]+ |psi|^2 = 0.019 ==== e( 10) = 5.13434 eV ==== psi = 0.169*[# 2]+ |psi|^2 = 0.170 ==== e( 11) = 6.47546 eV ==== psi = |psi|^2 = 0.000 ==== e( 12) = 6.62859 eV ==== psi = |psi|^2 = 0.000 ==== e( 13) = 6.90653 eV ==== psi = |psi|^2 = 0.000 ==== e( 14) = 7.13366 eV ==== psi = 0.008*[# 2]+ |psi|^2 = 0.008 ==== 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 = 0.010*[# 2]+0.002*[# 1]+ |psi|^2 = 0.012 ==== e( 18) = 11.22359 eV ==== psi = 0.017*[# 2]+ |psi|^2 = 0.018 ==== e( 19) = 11.67987 eV ==== psi = |psi|^2 = 0.000 ==== e( 20) = 12.69895 eV ==== psi = |psi|^2 = 0.000 MOLECULARPDO : 0.02s CPU 0.02s WALL This run was terminated on: 10:10:27 8Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=