1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70
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Warning: Only a single CPU will be used!
Program TDDFPT_PP v.6.3 starts on 7Sep2018 at 16: 7:50
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 = 13.18622199
Average oscillation amplitude = 0.45697723
Polarization direction:2
Lanczos coefficients:
Average = 13.18622199
Average oscillation amplitude = 0.45697723
Polarization direction:3
Lanczos coefficients:
Average = 13.18622199
Average oscillation amplitude = 0.45697723
Data ready, starting to calculate observables...
Broadening = 0.01000000 Ry
Output file name: CH4.plot_chi.dat
Output file name for the oscillator strength S CH4.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 : 10.51s CPU 10.53s WALL
This run was terminated on: 16: 8: 0 7Sep2018
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JOB DONE.
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