Diagnostic files from XSPH

 

'misc.dat'

Header file for quick reference.

'phaseNN.dat'

Complex phase shifts for each shell.

'phminNN.dat'

Real part of phase shifts for =0,1,2 only. They are smaller versions of corresponding 'phaseNN.dat'.

'potNN.dat'

Detailed atomic potentials and densities.

'atomNN.dat'

Diagnostic information on Desclaux free atom NN.