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Program XSpectra v.5.2.0 (svn rev. 11610M) starts on 20Aug2015 at 16:32: 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);
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 1 processors
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\ \/ / _\_ __ ___ ___| |_ _ __ __ _
\ /\ \| '_ \ / _ \/ __| __| '__/ _` |
/ \_\ \ |_) | __/ (__| |_| | | (_| |
/_/\_\__/ .__/ \___|\___|\__|_| \__,_|
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In publications arising from the use of XSpectra, please cite:
- O. Bunau and M. Calandra,
Phys. Rev. B 87, 205105 (2013)
- Ch. Gougoussis, M. Calandra, A. P. Seitsonen, F. Mauri,
Phys. Rev. B 80, 075102 (2009)
- M. Taillefumier, D. Cabaret, A. M. Flank, and F. Mauri,
Phys. Rev. B 66, 195107 (2002)
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Reading input_file
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calculation: xanes_dipole
xonly_plot: TRUE
=> only the spectrum plot
main plot parameters:
cut_occ_states: TRUE
gamma_mode: constant
-> using xgamma [eV]: 0.80
xemin [eV]: -10.00
xemax [eV]: 30.00
xnepoint: 1000
energy zero automatically set to the Fermi level
Fermi level read in x_save_file
NB: For an insulator (SCF calculated with occupations="fixed")
the Fermi level will be placed at the position of HOMO.
WARNING: variable ef_r is obsolete
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Reading x_save_file
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x_save_file name: diamond.xspectra.sav
x_save_file version: 2
nspin: 1
number of k-points: 64
final-state angular momentum (xm_r): 1
=> electric-dipole approximation
Fermi level [eV]: 13.3353
core energy [eV]: 284.200
xepsilon [Cartesian frame]: 1.000000 0.000000 0.000000
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Starting the calculation of the spectrum
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Using the following parameters:
energy-zero of the spectrum [eV]: 13.3353
the occupied states are cut
xemin [eV]: -10.00
xemax [eV]: 30.00
xnepoint: 1000
constant broadening parameter [eV]: 0.800
Core level energy [eV]: -284.2
(from electron binding energy of neutral atoms in X-ray data booklet)
Cross-section successfully written in xanes.dat
xanes : 18.29s CPU 18.30s WALL ( 1 calls)
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END JOB XSpectra
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