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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.
=------------------------------------------------------------------------------=
|
