Program PROJWFC v.6.0 (svn rev. 13286) starts on 8Feb2017 at 10:10:30 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 Reading data from directory: /home/pietro/espresso-svn/tempdir/H2.save Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = PBE ( 1 4 3 4 0 0) Any further DFT definition will be discarded Please, verify this is what you really want ============================================================ | pseudopotential report for atomic species: 1 | | pseudo potential version 7 3 2 | ------------------------------------------------------------ | hydrogen PBE exchange-corr | | z = 1. zv( 1) = 1. exfact = 5.00000 | | ifpcor = 0 atomic energy = -0.91772 Ry | | index orbital occupation energy | | 1 100 1.00 -0.48 | | rinner = 0.5000 | | new generation scheme: | | nbeta = 1 kkbeta = 271 rcloc = 0.6000 | | ibeta l epsilon rcut | | 1 0 -0.48 0.80 | ============================================================ Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 152 152 44 4138 4138 612 Max 153 153 45 4141 4141 617 Sum 305 305 89 8279 8279 1229 negative rho (up, down): 5.691E-03 0.000E+00 Gaussian broadening (read from input): ngauss,degauss= 0 0.014700 Calling projwave .... Atomic states used for projection (read from pseudopotential files): state # 1: atom 1 (H ), wfc 1 (l=0 m= 1) state # 2: atom 2 (H ), wfc 1 (l=0 m= 1) k = 0.0000000000 0.0000000000 0.0000000000 ==== e( 1) = -10.19010 eV ==== psi = 0.476*[# 1]+0.476*[# 2]+ |psi|^2 = 0.952 ==== e( 2) = -0.72900 eV ==== psi = 0.010*[# 1]+0.010*[# 2]+ |psi|^2 = 0.021 ==== e( 3) = -0.55828 eV ==== psi = 0.322*[# 1]+0.322*[# 2]+ |psi|^2 = 0.643 ==== e( 4) = 2.82476 eV ==== psi = 0.011*[# 1]+0.011*[# 2]+ |psi|^2 = 0.022 ==== e( 5) = 5.76813 eV ==== psi = 0.131*[# 1]+0.131*[# 2]+ |psi|^2 = 0.262 k = 0.0000000000 0.0000000000 0.0125000000 ==== e( 1) = -10.19009 eV ==== psi = 0.476*[# 1]+0.476*[# 2]+ |psi|^2 = 0.952 ==== e( 2) = -0.75585 eV ==== psi = 0.053*[# 1]+0.053*[# 2]+ |psi|^2 = 0.105 ==== e( 3) = -0.52860 eV ==== psi = 0.279*[# 1]+0.279*[# 2]+ |psi|^2 = 0.558 ==== e( 4) = 2.82239 eV ==== psi = 0.012*[# 1]+0.012*[# 2]+ |psi|^2 = 0.023 ==== e( 5) = 5.76227 eV ==== psi = 0.130*[# 1]+0.130*[# 2]+ |psi|^2 = 0.260 k = 0.0000000000 0.0000000000 0.0250000000 ==== e( 1) = -10.19065 eV ==== psi = 0.476*[# 1]+0.476*[# 2]+ |psi|^2 = 0.952 ==== e( 2) = -0.81046 eV ==== psi = 0.098*[# 1]+0.098*[# 2]+ |psi|^2 = 0.196 ==== e( 3) = -0.46555 eV ==== psi = 0.233*[# 1]+0.233*[# 2]+ |psi|^2 = 0.466 ==== e( 4) = 2.81517 eV ==== psi = 0.013*[# 1]+0.013*[# 2]+ |psi|^2 = 0.027 ==== e( 5) = 5.74499 eV ==== psi = 0.127*[# 1]+0.127*[# 2]+ |psi|^2 = 0.253 k = 0.0000000000 0.0000000000 0.0375000000 ==== e( 1) = -10.19068 eV ==== psi = 0.476*[# 1]+0.476*[# 2]+ |psi|^2 = 0.952 ==== e( 2) = -0.87098 eV ==== psi = 0.125*[# 1]+0.125*[# 2]+ |psi|^2 = 0.250 ==== e( 3) = -0.39097 eV ==== psi = 0.204*[# 1]+0.204*[# 2]+ |psi|^2 = 0.409 ==== e( 4) = 2.80329 eV ==== psi = 0.017*[# 1]+0.017*[# 2]+ |psi|^2 = 0.033 ==== e( 5) = 5.71718 eV ==== psi = 0.122*[# 1]+0.122*[# 2]+ |psi|^2 = 0.244 k = 0.0000000000 0.0000000000 0.0500000000 ==== e( 1) = -10.19175 eV ==== psi = 0.476*[# 1]+0.476*[# 2]+ |psi|^2 = 0.952 ==== e( 2) = -0.93155 eV ==== psi = 0.143*[# 1]+0.143*[# 2]+ |psi|^2 = 0.285 ==== e( 3) = -0.31093 eV ==== psi = 0.185*[# 1]+0.185*[# 2]+ |psi|^2 = 0.370 ==== e( 4) = 2.78636 eV ==== psi = 0.021*[# 1]+0.021*[# 2]+ |psi|^2 = 0.042 ==== e( 5) = 5.68043 eV ==== psi = 0.115*[# 1]+0.115*[# 2]+ |psi|^2 = 0.231 k = 0.0000000000 0.0000000000 0.0625000000 ==== e( 1) = -10.19214 eV ==== psi = 0.476*[# 1]+0.476*[# 2]+ |psi|^2 = 0.952 ==== e( 2) = -0.99004 eV ==== psi = 0.155*[# 1]+0.155*[# 2]+ |psi|^2 = 0.311 ==== e( 3) = -0.22755 eV ==== psi = 0.170*[# 1]+0.170*[# 2]+ |psi|^2 = 0.340 ==== e( 4) = 2.76483 eV ==== psi = 0.027*[# 1]+0.027*[# 2]+ |psi|^2 = 0.054 ==== e( 5) = 5.63639 eV ==== psi = 0.108*[# 1]+0.108*[# 2]+ |psi|^2 = 0.215 k = 0.0000000000 0.0000000000 0.0750000000 ==== e( 1) = -10.19152 eV ==== psi = 0.476*[# 1]+0.476*[# 2]+ |psi|^2 = 0.952 ==== e( 2) = -1.04578 eV ==== psi = 0.165*[# 1]+0.165*[# 2]+ |psi|^2 = 0.330 ==== e( 3) = -0.14159 eV ==== psi = 0.158*[# 1]+0.158*[# 2]+ |psi|^2 = 0.315 ==== e( 4) = 2.73862 eV ==== psi = 0.034*[# 1]+0.034*[# 2]+ |psi|^2 = 0.067 ==== e( 5) = 5.58721 eV ==== psi = 0.099*[# 1]+0.099*[# 2]+ |psi|^2 = 0.198 k = 0.0000000000 0.0000000000 0.0875000000 ==== e( 1) = -10.19145 eV ==== psi = 0.476*[# 1]+0.476*[# 2]+ |psi|^2 = 0.952 ==== e( 2) = -1.09838 eV ==== psi = 0.173*[# 1]+0.173*[# 2]+ |psi|^2 = 0.346 ==== e( 3) = -0.05400 eV ==== psi = 0.146*[# 1]+0.146*[# 2]+ |psi|^2 = 0.292 ==== e( 4) = 2.70762 eV ==== psi = 0.042*[# 1]+0.042*[# 2]+ |psi|^2 = 0.083 ==== e( 5) = 5.53444 eV ==== psi = 0.089*[# 1]+0.089*[# 2]+ |psi|^2 = 0.179 k = 0.0000000000 0.0000000000 0.1000000000 ==== e( 1) = -10.19137 eV ==== psi = 0.476*[# 1]+0.476*[# 2]+ |psi|^2 = 0.952 ==== e( 2) = -1.14760 eV ==== psi = 0.180*[# 1]+0.180*[# 2]+ |psi|^2 = 0.360 ==== e( 3) = 0.03475 eV ==== psi = 0.135*[# 1]+0.135*[# 2]+ |psi|^2 = 0.270 ==== e( 4) = 2.67202 eV ==== psi = 0.051*[# 1]+0.051*[# 2]+ |psi|^2 = 0.102 ==== e( 5) = 5.47997 eV ==== psi = 0.080*[# 1]+0.080*[# 2]+ |psi|^2 = 0.159 k = 0.0000000000 0.0000000000 0.1125000000 ==== e( 1) = -10.19081 eV ==== psi = 0.476*[# 1]+0.476*[# 2]+ |psi|^2 = 0.952 ==== e( 2) = -1.19323 eV ==== psi = 0.186*[# 1]+0.186*[# 2]+ |psi|^2 = 0.371 ==== e( 3) = 0.12418 eV ==== psi = 0.124*[# 1]+0.124*[# 2]+ |psi|^2 = 0.249 ==== e( 4) = 2.63214 eV ==== psi = 0.061*[# 1]+0.061*[# 2]+ |psi|^2 = 0.122 ==== e( 5) = 5.42555 eV ==== psi = 0.070*[# 1]+0.070*[# 2]+ |psi|^2 = 0.140 k = 0.0000000000 0.0000000000 0.1250000000 ==== e( 1) = -10.19133 eV ==== psi = 0.476*[# 1]+0.476*[# 2]+ |psi|^2 = 0.952 ==== e( 2) = -1.23531 eV ==== psi = 0.191*[# 1]+0.191*[# 2]+ |psi|^2 = 0.381 ==== e( 3) = 0.21344 eV ==== psi = 0.114*[# 1]+0.114*[# 2]+ |psi|^2 = 0.228 ==== e( 4) = 2.58797 eV ==== psi = 0.072*[# 1]+0.072*[# 2]+ |psi|^2 = 0.145 ==== e( 5) = 5.37230 eV ==== psi = 0.060*[# 1]+0.060*[# 2]+ |psi|^2 = 0.120 k = 0.0000000000 0.0000000000 0.1375000000 ==== e( 1) = -10.19126 eV ==== psi = 0.476*[# 1]+0.476*[# 2]+ |psi|^2 = 0.952 ==== e( 2) = -1.27353 eV ==== psi = 0.195*[# 1]+0.195*[# 2]+ |psi|^2 = 0.390 ==== e( 3) = 0.30185 eV ==== psi = 0.103*[# 1]+0.103*[# 2]+ |psi|^2 = 0.206 ==== e( 4) = 2.54059 eV ==== psi = 0.085*[# 1]+0.085*[# 2]+ |psi|^2 = 0.169 ==== e( 5) = 5.32162 eV ==== psi = 0.050*[# 1]+0.050*[# 2]+ |psi|^2 = 0.101 k = 0.0000000000 0.0000000000 0.1500000000 ==== e( 1) = -10.19196 eV ==== psi = 0.476*[# 1]+0.476*[# 2]+ |psi|^2 = 0.952 ==== e( 2) = -1.30791 eV ==== psi = 0.199*[# 1]+0.199*[# 2]+ |psi|^2 = 0.398 ==== e( 3) = 0.38843 eV ==== psi = 0.092*[# 1]+0.092*[# 2]+ |psi|^2 = 0.184 ==== e( 4) = 2.49050 eV ==== psi = 0.097*[# 1]+0.097*[# 2]+ |psi|^2 = 0.195 ==== e( 5) = 5.27439 eV ==== psi = 0.041*[# 1]+0.041*[# 2]+ |psi|^2 = 0.082 k = 0.0000000000 0.0000000000 0.1625000000 ==== e( 1) = -10.19189 eV ==== psi = 0.476*[# 1]+0.476*[# 2]+ |psi|^2 = 0.952 ==== e( 2) = -1.33837 eV ==== psi = 0.202*[# 1]+0.202*[# 2]+ |psi|^2 = 0.404 ==== e( 3) = 0.47219 eV ==== psi = 0.081*[# 1]+0.081*[# 2]+ |psi|^2 = 0.162 ==== e( 4) = 2.43890 eV ==== psi = 0.111*[# 1]+0.111*[# 2]+ |psi|^2 = 0.222 ==== e( 5) = 5.23149 eV ==== psi = 0.033*[# 1]+0.033*[# 2]+ |psi|^2 = 0.065 k = 0.0000000000 0.0000000000 0.1750000000 ==== e( 1) = -10.19182 eV ==== psi = 0.476*[# 1]+0.476*[# 2]+ |psi|^2 = 0.952 ==== e( 2) = -1.36487 eV ==== psi = 0.205*[# 1]+0.205*[# 2]+ |psi|^2 = 0.410 ==== e( 3) = 0.55168 eV ==== psi = 0.069*[# 1]+0.069*[# 2]+ |psi|^2 = 0.138 ==== e( 4) = 2.38708 eV ==== psi = 0.125*[# 1]+0.125*[# 2]+ |psi|^2 = 0.249 ==== e( 5) = 5.19348 eV ==== psi = 0.025*[# 1]+0.025*[# 2]+ |psi|^2 = 0.050 k = 0.0000000000 0.0000000000 0.1875000000 ==== e( 1) = -10.19175 eV ==== psi = 0.476*[# 1]+0.476*[# 2]+ |psi|^2 = 0.952 ==== e( 2) = -1.38736 eV ==== psi = 0.207*[# 1]+0.207*[# 2]+ |psi|^2 = 0.414 ==== e( 3) = 0.62518 eV ==== psi = 0.058*[# 1]+0.058*[# 2]+ |psi|^2 = 0.115 ==== e( 4) = 2.33678 eV ==== psi = 0.139*[# 1]+0.139*[# 2]+ |psi|^2 = 0.277 ==== e( 5) = 5.16080 eV ==== psi = 0.018*[# 1]+0.018*[# 2]+ |psi|^2 = 0.036 k = 0.0000000000 0.0000000000 0.2000000000 ==== e( 1) = -10.19165 eV ==== psi = 0.476*[# 1]+0.476*[# 2]+ |psi|^2 = 0.952 ==== e( 2) = -1.40570 eV ==== psi = 0.209*[# 1]+0.209*[# 2]+ |psi|^2 = 0.418 ==== e( 3) = 0.69072 eV ==== psi = 0.046*[# 1]+0.046*[# 2]+ |psi|^2 = 0.092 ==== e( 4) = 2.29033 eV ==== psi = 0.152*[# 1]+0.152*[# 2]+ |psi|^2 = 0.304 ==== e( 5) = 5.13380 eV ==== psi = 0.012*[# 1]+0.012*[# 2]+ |psi|^2 = 0.025 k = 0.0000000000 0.0000000000 0.2125000000 ==== e( 1) = -10.19166 eV ==== psi = 0.476*[# 1]+0.476*[# 2]+ |psi|^2 = 0.952 ==== e( 2) = -1.42013 eV ==== psi = 0.211*[# 1]+0.211*[# 2]+ |psi|^2 = 0.421 ==== e( 3) = 0.74566 eV ==== psi = 0.036*[# 1]+0.036*[# 2]+ |psi|^2 = 0.071 ==== e( 4) = 2.24971 eV ==== psi = 0.164*[# 1]+0.164*[# 2]+ |psi|^2 = 0.328 ==== e( 5) = 5.11253 eV ==== psi = 0.008*[# 1]+0.008*[# 2]+ |psi|^2 = 0.016 k = 0.0000000000 0.0000000000 0.2250000000 ==== e( 1) = -10.19221 eV ==== psi = 0.476*[# 1]+0.476*[# 2]+ |psi|^2 = 0.952 ==== e( 2) = -1.43046 eV ==== psi = 0.212*[# 1]+0.212*[# 2]+ |psi|^2 = 0.423 ==== e( 3) = 0.78748 eV ==== psi = 0.027*[# 1]+0.027*[# 2]+ |psi|^2 = 0.054 ==== e( 4) = 2.21792 eV ==== psi = 0.174*[# 1]+0.174*[# 2]+ |psi|^2 = 0.348 ==== e( 5) = 5.09730 eV ==== psi = 0.005*[# 1]+0.005*[# 2]+ |psi|^2 = 0.009 k = 0.0000000000 0.0000000000 0.2375000000 ==== e( 1) = -10.19219 eV ==== psi = 0.476*[# 1]+0.476*[# 2]+ |psi|^2 = 0.952 ==== e( 2) = -1.43664 eV ==== psi = 0.212*[# 1]+0.212*[# 2]+ |psi|^2 = 0.424 ==== e( 3) = 0.81384 eV ==== psi = 0.021*[# 1]+0.021*[# 2]+ |psi|^2 = 0.042 ==== e( 4) = 2.19770 eV ==== psi = 0.181*[# 1]+0.181*[# 2]+ |psi|^2 = 0.361 ==== e( 5) = 5.08815 eV ==== psi = 0.003*[# 1]+0.003*[# 2]+ |psi|^2 = 0.005 k = 0.0000000000 0.0000000000 0.2500000000 ==== e( 1) = -10.19219 eV ==== psi = 0.476*[# 1]+0.476*[# 2]+ |psi|^2 = 0.952 ==== e( 2) = -1.43870 eV ==== psi = 0.212*[# 1]+0.212*[# 2]+ |psi|^2 = 0.425 ==== e( 3) = 0.82285 eV ==== psi = 0.019*[# 1]+0.019*[# 2]+ |psi|^2 = 0.038 ==== e( 4) = 2.19072 eV ==== psi = 0.183*[# 1]+0.183*[# 2]+ |psi|^2 = 0.366 ==== e( 5) = 5.08509 eV ==== psi = 0.002*[# 1]+0.002*[# 2]+ |psi|^2 = 0.004 Lowdin Charges: Atom # 1: total charge = 1.2065, s = 1.2065, Atom # 2: total charge = 1.2065, s = 1.2065, Spilling Parameter: -0.2065 PROJWFC : 0.13s CPU 0.13s WALL This run was terminated on: 10:10:30 8Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=