STRUCTURE:
snap_0 250331-113517
's'  1.00 16      BulkOrSlab('b' or 's'), LatticeConstant(Angstroms), nshell
5.4232  0.0     0.0           CoordinatesOfUnitCell(LCunits)
0.0     2.7116  0.0     
0.0     0.0     21.0913 
17  17                  #AtomTypes,#OccupiedAtomTypes
1 8.  0.  0.  'atom_density_files/O/chgdenO'
0.0 0.0 0.0      Coordinates(LCunits)
1 77.  0.  0.  'atom_density_files/Ir/chgdenIr'
4.0674 0.0 1.1504      Coordinates(LCunits)
1 77.  0.  0.  'atom_density_files/Ir/chgdenIr'
1.3558 0.0 1.1504      Coordinates(LCunits)
1 77.  0.  0.  'atom_density_files/Ir/chgdenIr'
0.0 1.3558 3.0678      Coordinates(LCunits)
1 77.  0.  0.  'atom_density_files/Ir/chgdenIr'
2.7116 1.3558 3.0678      Coordinates(LCunits)
1 77.  0.  0.  'atom_density_files/Ir/chgdenIr'
4.0674 0.0 4.9852      Coordinates(LCunits)
1 77.  0.  0.  'atom_density_files/Ir/chgdenIr'
1.3558 0.0 4.9852      Coordinates(LCunits)
1 77.  0.  0.  'atom_density_files/Ir/chgdenIr'
0.0 1.3558 6.9026      Coordinates(LCunits)
1 77.  0.  0.  'atom_density_files/Ir/chgdenIr'
2.7116 1.3558 6.9026      Coordinates(LCunits)
1 77.  0.  0.  'atom_density_files/Ir/chgdenIr'
4.0674 0.0 8.82      Coordinates(LCunits)
1 77.  0.  0.  'atom_density_files/Ir/chgdenIr'
1.3558 0.0 8.82      Coordinates(LCunits)
1 77.  0.  0.  'atom_density_files/Ir/chgdenIr'
0.0 1.3558 10.7374      Coordinates(LCunits)
1 77.  0.  0.  'atom_density_files/Ir/chgdenIr'
2.7116 1.3558 10.7374      Coordinates(LCunits)
1 77.  0.  0.  'atom_density_files/Ir/chgdenIr'
1.3558 0.0 12.6548      Coordinates(LCunits)
1 77.  0.  0.  'atom_density_files/Ir/chgdenIr'
4.0674 0.0 12.6548      Coordinates(LCunits)
1 77.  0.  0.  'atom_density_files/Ir/chgdenIr'
2.7116 1.3558 14.5722      Coordinates(LCunits)
1 77.  0.  0.  'atom_density_files/Ir/chgdenIr'
-0.0 1.3558 14.5722      Coordinates(LCunits)
SCATTERING: 
'../../../../../../source/viperleed-tensorleed/seSernelius' |exchange-correlation file
18  |lmax
'r' |SelectCalculation: 'relativistic'/'nonrelativistic'
'p' |SelectOutput: 'phaseshift'/'sigma'/'dataflow'
'n' |phaseshift: print_SpinPhaseShift? 'yes'/no'
'n' |phaseshift,sigma: print_log10(DsigmaDomega)? 'yes'/'no'
'n' |phaseshift,sigma: print_DsigmaDtheta? 'yes'/'no'
'n' |phaseshift,sigma: print_Sherman? 'yes'/'no'
'n' |phaseshift,sigma: print_TotalCrossSection? 'yes'/'no'
'n' |dataflow: print_RhoPot? 'yes'/'no'
'n' |dataflow: print_PSvsE? 'yes'/'no'
'n' |dataflow: print_WaveFunction? 'yes'/'no'
0.0,720.0,3 |'phaseshift'/'dataflow' run: E1->E2,PS_Estep
100.,100.,1  |'sigma' run: E1->E2,NumVals
MT OPTIMIZATION (Nelder-Mead):
'*'           | NMselect: '*' or '+'
0.05d0   | NMlambda, simplex point shift.
3            | NMiter, no. of simplex calls.
1.d-04    ! NMeps,  simplex epsilon.
0.125d0 | NMepsit, epsilon iteration, eps=eps*epsit.
