XATOM in a nutshell

Want to calculate electronic structure

All you need is to specify an atomic species

./xatom -s Ne

./xatom -s Ne -charge 1

./xatom -s Ne -config 1s1_2s2_2p6

./xatom -s Ne -hole 1s1

Want to know photoionization cross section

Need to specify a photon energy, let's say 2 keV

./xatom -s Ne -pcs -PE 2000

Want to know decay processes

Need to make a core vacancy

./xatom -s Ne -hole 1s1 -decay

./xatom -s Ne -hole 1s1 -auger

./xatom -s Ne -hole 1s1 -fluorescence

Want to know atomic form factor

./xatom -s Ne -scattering

Fig. 1. bound wavefunctions	Fig. 2. continuum wavefunctions
Fig. 3. effective potential	Fig. 4. photoionization cross sections (logscale)
Fig. 5. atomic form factor

Want to plot something (with gnuplot)

For the orbitals (bound in Fig. 1 and continuum at 10 eV in Fig. 2)

./xatom -s Ne -bound

./xatom -s Ne -continuum 10

For the potential (Fig. 3)

./xatom -s Ne -potential

For the photoionization cross sections as a function of the photon energy (Fig. 4)

./xatom -s Ne -pcs -PE 0-1000 -dE 10

For the atomic form factor as a function of the momentum transfer (Fig. 5)

./xatom -s Ne -scattering

Want to run ionization dynamics calculations

Three different ways: direct rate-equation solver (req), Monte Carlo solver (mc), and Monte Carlo on the fly (mc_fly)

./xatom_req -s Ne -PE 2000 -dat [full_path]/Ne_process_2keV.dat

./xatom_mc -s Ne -PE 2000 -dat [full_path]/Ne_process_2keV.dat

./xatom_mc_fly -s Ne -PE 2000

Please see run_all.sh in xatom/examples/Ne_dynamics

Want to learn more about rate equations

Tutorial for Rate Equation Solving

Troubleshooting

More detailed output

./xatom -s Ne -v

Change the mixing parameter when a SCF convergence error occurs

./xatom -s Ne -v -mixing 0.5

Change the grid parameters in order to check numerical convergency

./xatom -s Ne -N 300 -L 2 -rmax 100