mirror of https://gitlab.com/QEF/q-e.git
101 lines
4.0 KiB
Plaintext
101 lines
4.0 KiB
Plaintext
|
|
Program XSpectra v.7.0 starts on 7Feb2022 at 15: 9:24
|
|
|
|
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);
|
|
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
|
|
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
|
|
32333 MiB available memory on the printing compute node when the environment starts
|
|
|
|
|
|
-------------------------------------------------------------------------
|
|
__ ____ _
|
|
\ \/ / _\_ __ ___ ___| |_ _ __ __ _
|
|
\ /\ \| '_ \ / _ \/ __| __| \__/ _\ |
|
|
/ \_\ \ |_) | __/ (__| |_| | | (_| |
|
|
/_/\_\__/ .__/ \___|\___|\__|_| \__,_|
|
|
|_|
|
|
|
|
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)
|
|
|
|
-------------------------------------------------------------------------
|
|
Reading input_file
|
|
-------------------------------------------------------------------------
|
|
|
|
calculation: xanes_dipole
|
|
|
|
xonly_plot: TRUE
|
|
=> only the spectrum plot
|
|
|
|
main plot parameters:
|
|
cut_occ_states: TRUE
|
|
gamma_mode: constant
|
|
-> using xgamma [eV]: 1.50
|
|
xemin [eV]: -10.00
|
|
xemax [eV]: 20.00
|
|
xnepoint: 300
|
|
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WARNING: variable ef_r is obsolete
|
|
|
|
-------------------------------------------------------------------------
|
|
Reading x_save_file
|
|
-------------------------------------------------------------------------
|
|
|
|
x_save_file name: NiO.xspectra_dip.sav
|
|
x_save_file version: 2
|
|
|
|
nspin: 2
|
|
number of k-points: 16
|
|
|
|
final-state angular momentum (xm_r): 1
|
|
=> electric-dipole approximation
|
|
|
|
Fermi level [eV]: 13.9550
|
|
core energy [eV]: 8333.000
|
|
|
|
xepsilon [Cartesian frame]: 0.288675 -0.166667 0.942809
|
|
|
|
|
|
-------------------------------------------------------------------------
|
|
Starting the calculation of the spectrum
|
|
-------------------------------------------------------------------------
|
|
|
|
Using the following parameters:
|
|
energy-zero of the spectrum [eV]: 13.9550
|
|
the occupied states are elimintate from the spectrum
|
|
xemin [eV]: -10.00
|
|
xemax [eV]: 20.00
|
|
xnepoint: 300
|
|
constant broadening parameter [eV]: 1.500
|
|
Core level energy [eV]: -8333.
|
|
(from electron binding energy of neutral atoms in X-ray data booklet)
|
|
|
|
Cross-section successfully written in xanes.dat
|
|
|
|
xanes : 4.15s CPU 4.16s WALL ( 1 calls)
|
|
|
|
-------------------------------------------------------------------------
|
|
END JOB XSpectra
|
|
-------------------------------------------------------------------------
|
|
|