Broaden the XAS spectra simulated by CP2K.
!---template of input file: axas.in----
1
c6h6-at at
0.3 8.0
800 -231.99076834049202
1 -221.53324945125019 10.66107591480774
.false.
1 260
1
n #number of excited atoms
t_ifile t_ofile
sigma_min sigma_max
ne egs
iatom(1) eexcit(1) eb(1)
iatom(2) eexcit(2) eb(2)
...
iatom(i) eexcit(i) eb(i)
...
iatom(n) eexcit(n) eb(n)
lsum #logical variable. if true, sum up the spectra of the selected atoms
nsatom # number of selected atoms
ebmin #the starting energy point of broadened XAS data
isatom(1)... isatom(i)... isatom(nsatom) #the index of selected atoms
t_ifile: prefix of input files of spectra (e.g., if aaa-at1.spectrum is generated by cp2k, then 'aaa-at' will be used for t_ifile)
t_ofile: prefix of output file.
sigma_min: minimum of sigma (i.e.,$\sigma_\mathrm{min}$ (in eV).
sigma_max: maximum of sigma (i.e.,$\sigma_\mathrm{max}$ (in eV).
ne: number of points in the energy axis.
egs: total energy of ground state (in Hartree
iatom(i): index of excited ato
eexcit(i): total energy of excited state in the DSCF (i.e., deltaSCF) calculations for the excited atom i (in Hartree).
eb(i): the ionization energy (or binding energy) in the TP_HH calculations for the excited atom i (in Hartree, positive).
The principles of XAS simulations in CP2K code:
Marcella Iannuzzi and Jürg Hutter, Inner-shell spectroscopy by the Gaussian and augmented plane wave method, Phys. Chem. Chem. Phys., 2007,9, 1599-1610; DOI: 10.1039/B615522G.
If you use this tool to post-process the XAS data of CP2K, please cite our paper:
Zhufeng Hou, Xianlong Wang, Takashi Ikeda, Shen-Feng Huang, Kiyoyuki Terakura, Mauro Boero, Masaharu Oshima, Masa-aki Kakimoto, and Seizo Miyata, Effect of Hydrogen Termination on Carbon K-Edge X-ray Absorption Spectra of Nanographene, J. Phys. Chem. C 2011 115 (13), 5392-5403 DOI: 10.1021/jp110879d.