mirror of https://gitlab.com/QEF/q-e.git
69 lines
2.5 KiB
Plaintext
69 lines
2.5 KiB
Plaintext
Warning: Only a single CPU will be used!
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Program TDDFPT_PP v.6.3 starts on 5Sep2018 at 17:39: 1
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 8 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 8
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Reading 500 Lanczos steps for direction 1
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500 steps will be considered
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Reading 500 Lanczos steps for direction 2
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500 steps will be considered
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Reading 500 Lanczos steps for direction 3
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500 steps will be considered
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Data ready, starting to calculate observables...
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Broadening = 0.00100000 Ry
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Output file name: CH4.plot_chi.dat
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Output file name for the oscillator strength S CH4.plot_S.dat
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chi_i_j: dipole polarizability tensor in units of e^2*a_0^2/energy
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S: oscillator strength in units of 1/energy
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S(\hbar \omega) = 2m/( 3 \pi e^2 \hbar) \omega sum_j chi_j_j
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S(\hbar \omega) satisfies the f-sum rule: \int_0^\infty dE S(E) = N_el
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Functions are reported in \hbar.\omega Energy unit is (Ry)
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Static dipole polarizability tensor:
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chi_1_1= 0.955871179942119E+01 + i0.000000000000000E+00
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chi_2_1= 0.168928706801439E-05 + i0.000000000000000E+00
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chi_3_1= 0.415347727729182E-06 + i0.000000000000000E+00
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chi_1_2= 0.168928706802946E-05 + i0.000000000000000E+00
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chi_2_2= 0.955871096857978E+01 + i0.000000000000000E+00
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chi_3_2= 0.251299768422214E-05 + i0.000000000000000E+00
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chi_1_3= 0.415347727921780E-06 + i0.000000000000000E+00
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chi_2_3= 0.251299768416528E-05 + i0.000000000000000E+00
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chi_3_3= 0.955871303580782E+01 + i0.000000000000000E+00
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Possible peak at 0.65470000 Ry; Intensity= 0.68E+02
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Possible peak at 0.70610000 Ry; Intensity= 0.34E+02
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TDDFPT_PP : 0.29s CPU 0.32s WALL
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This run was terminated on: 17:39: 2 5Sep2018
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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