mirror of https://gitlab.com/QEF/q-e.git
71 lines
2.2 KiB
Plaintext
71 lines
2.2 KiB
Plaintext
Warning: Only a single CPU will be used!
|
|
|
|
Program TDDFPT_PP v.6.3 starts on 5Sep2018 at 16:16: 9
|
|
|
|
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);
|
|
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
|
|
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 8 processors
|
|
|
|
MPI processes distributed on 1 nodes
|
|
R & G space division: proc/nbgrp/npool/nimage = 8
|
|
|
|
Reading 500 Lanczos steps for direction 1
|
|
500 steps will be considered
|
|
|
|
|
|
Reading 500 Lanczos steps for direction 2
|
|
500 steps will be considered
|
|
|
|
|
|
Reading 500 Lanczos steps for direction 3
|
|
500 steps will be considered
|
|
|
|
|
|
Polarization direction:1
|
|
Lanczos coefficients:
|
|
Average = 13.26030061
|
|
Average oscillation amplitude = 0.25919775
|
|
|
|
Polarization direction:2
|
|
Lanczos coefficients:
|
|
Average = 13.25974521
|
|
Average oscillation amplitude = 0.25911715
|
|
|
|
Polarization direction:3
|
|
Lanczos coefficients:
|
|
Average = 13.25942931
|
|
Average oscillation amplitude = 0.23496246
|
|
|
|
Data ready, starting to calculate observables...
|
|
|
|
Broadening = 0.01000000 Ry
|
|
|
|
Output file name: C6H6.plot_chi.dat
|
|
|
|
Output file name for the oscillator strength S C6H6.plot_S.dat
|
|
|
|
chi_i_j: dipole polarizability tensor in units of e^2*a_0^2/energy
|
|
|
|
S: oscillator strength in units of 1/energy
|
|
|
|
S(\hbar \omega) = 2m/( 3 \pi e^2 \hbar) \omega sum_j chi_j_j
|
|
|
|
S(\hbar \omega) satisfies the f-sum rule: \int_0^\infty dE S(E) = N_el
|
|
|
|
Functions are reported in \hbar.\omega Energy unit is (Ry)
|
|
|
|
TDDFPT_PP : 10.52s CPU 10.55s WALL
|
|
|
|
|
|
This run was terminated on: 16:16:20 5Sep2018
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|