mirror of https://gitlab.com/QEF/q-e.git
94 lines
3.4 KiB
Plaintext
94 lines
3.4 KiB
Plaintext
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Program XSpectra v.5.2.0 (svn rev. 11610M) starts on 20Aug2015 at 16:32: 9
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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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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 1 processors
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-------------------------------------------------------------------------
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__ ____ _
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\ \/ / _\_ __ ___ ___| |_ _ __ __ _
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\ /\ \| '_ \ / _ \/ __| __| '__/ _` |
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/ \_\ \ |_) | __/ (__| |_| | | (_| |
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/_/\_\__/ .__/ \___|\___|\__|_| \__,_|
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In publications arising from the use of XSpectra, please cite:
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- O. Bunau and M. Calandra,
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Phys. Rev. B 87, 205105 (2013)
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- Ch. Gougoussis, M. Calandra, A. P. Seitsonen, F. Mauri,
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Phys. Rev. B 80, 075102 (2009)
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- M. Taillefumier, D. Cabaret, A. M. Flank, and F. Mauri,
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Phys. Rev. B 66, 195107 (2002)
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-------------------------------------------------------------------------
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Reading input_file
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-------------------------------------------------------------------------
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calculation: xanes_dipole
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xonly_plot: TRUE
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=> only the spectrum plot
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main plot parameters:
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cut_occ_states: TRUE
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gamma_mode: constant
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-> using xgamma [eV]: 0.80
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xemin [eV]: -10.00
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xemax [eV]: 30.00
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xnepoint: 1000
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energy zero automatically set to the Fermi level
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Fermi level read in x_save_file
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NB: For an insulator (SCF calculated with occupations="fixed")
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the Fermi level will be placed at the position of HOMO.
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WARNING: variable ef_r is obsolete
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-------------------------------------------------------------------------
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Reading x_save_file
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-------------------------------------------------------------------------
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x_save_file name: diamond.xspectra.sav
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x_save_file version: 2
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nspin: 1
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number of k-points: 64
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final-state angular momentum (xm_r): 1
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=> electric-dipole approximation
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Fermi level [eV]: 13.3353
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core energy [eV]: 284.200
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xepsilon [Cartesian frame]: 1.000000 0.000000 0.000000
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-------------------------------------------------------------------------
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Starting the calculation of the spectrum
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-------------------------------------------------------------------------
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Using the following parameters:
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energy-zero of the spectrum [eV]: 13.3353
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the occupied states are cut
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xemin [eV]: -10.00
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xemax [eV]: 30.00
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xnepoint: 1000
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constant broadening parameter [eV]: 0.800
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Core level energy [eV]: -284.2
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(from electron binding energy of neutral atoms in X-ray data booklet)
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Cross-section successfully written in xanes.dat
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xanes : 18.29s CPU 18.30s WALL ( 1 calls)
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-------------------------------------------------------------------------
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END JOB XSpectra
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-------------------------------------------------------------------------
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