STRUCTURE:
00_ 250311-161547
's'  1.00 16      BulkOrSlab('b' or 's'), LatticeConstant(Angstroms), nshell
5.0355  0.0     0.0           CoordinatesOfUnitCell(LCunits)
0.0     5.4268  0.0     
0.0     -3.3666 32.8656 
50  50                  #AtomTypes,#OccupiedAtomTypes
1 8.  0.  0.  'atom_density_files/O/chgdenO'
4.5455 2.5042 0.0      Coordinates(LCunits)
1 8.  0.  0.  'atom_density_files/O/chgdenO'
0.49 -0.2092 0.0      Coordinates(LCunits)
1 26.  0.  0.  'atom_density_files/Fe/chgdenFe'
1.2589 3.2866 0.3522      Coordinates(LCunits)
1 26.  0.  0.  'atom_density_files/Fe/chgdenFe'
3.7766 0.5732 0.3522      Coordinates(LCunits)
1 8.  0.  0.  'atom_density_files/O/chgdenO'
2.2388 1.7908 1.1246      Coordinates(LCunits)
1 8.  0.  0.  'atom_density_files/O/chgdenO'
2.7967 -0.9226 1.1246      Coordinates(LCunits)
1 26.  0.  0.  'atom_density_files/Fe/chgdenFe'
3.7766 3.0083 1.897      Coordinates(LCunits)
1 26.  0.  0.  'atom_density_files/Fe/chgdenFe'
1.2589 0.2949 1.897      Coordinates(LCunits)
1 8.  0.  0.  'atom_density_files/O/chgdenO'
4.5455 1.0773 2.2492      Coordinates(LCunits)
1 8.  0.  0.  'atom_density_files/O/chgdenO'
0.49 3.7907 2.2492      Coordinates(LCunits)
1 8.  0.  0.  'atom_density_files/O/chgdenO'
2.0278 0.168 3.6823      Coordinates(LCunits)
1 8.  0.  0.  'atom_density_files/O/chgdenO'
3.0077 2.8814 3.6823      Coordinates(LCunits)
1 26.  0.  0.  'atom_density_files/Fe/chgdenFe'
3.7766 0.9504 4.0345      Coordinates(LCunits)
1 26.  0.  0.  'atom_density_files/Fe/chgdenFe'
1.2589 3.6638 4.0345      Coordinates(LCunits)
1 8.  0.  0.  'atom_density_files/O/chgdenO'
4.7565 -0.5455 4.8069      Coordinates(LCunits)
1 8.  0.  0.  'atom_density_files/O/chgdenO'
0.279 2.1679 4.8069      Coordinates(LCunits)
1 26.  0.  0.  'atom_density_files/Fe/chgdenFe'
1.2589 0.6721 5.5793      Coordinates(LCunits)
1 26.  0.  0.  'atom_density_files/Fe/chgdenFe'
3.7766 3.3855 5.5793      Coordinates(LCunits)
1 8.  0.  0.  'atom_density_files/O/chgdenO'
2.0278 4.1679 5.9315      Coordinates(LCunits)
1 8.  0.  0.  'atom_density_files/O/chgdenO'
3.0077 1.4545 5.9315      Coordinates(LCunits)
1 8.  0.  0.  'atom_density_files/O/chgdenO'
4.5455 3.2586 7.3646      Coordinates(LCunits)
1 8.  0.  0.  'atom_density_files/O/chgdenO'
0.49 0.5452 7.3646      Coordinates(LCunits)
1 26.  0.  0.  'atom_density_files/Fe/chgdenFe'
1.2589 4.041 7.7167      Coordinates(LCunits)
1 26.  0.  0.  'atom_density_files/Fe/chgdenFe'
3.7766 1.3276 7.7167      Coordinates(LCunits)
1 8.  0.  0.  'atom_density_files/O/chgdenO'
2.2388 2.5451 8.4892      Coordinates(LCunits)
1 8.  0.  0.  'atom_density_files/O/chgdenO'
2.7967 -0.1683 8.4892      Coordinates(LCunits)
1 26.  0.  0.  'atom_density_files/Fe/chgdenFe'
3.7766 3.7626 9.2616      Coordinates(LCunits)
1 26.  0.  0.  'atom_density_files/Fe/chgdenFe'
1.2589 1.0492 9.2616      Coordinates(LCunits)
1 8.  0.  0.  'atom_density_files/O/chgdenO'
4.5455 1.8317 9.6138      Coordinates(LCunits)
1 8.  0.  0.  'atom_density_files/O/chgdenO'
0.49 4.5451 9.6138      Coordinates(LCunits)
1 8.  0.  0.  'atom_density_files/O/chgdenO'
2.0278 0.9224 11.0469      Coordinates(LCunits)
1 8.  0.  0.  'atom_density_files/O/chgdenO'
3.0077 3.6358 11.0469      Coordinates(LCunits)
1 26.  0.  0.  'atom_density_files/Fe/chgdenFe'
3.7766 1.7048 11.399      Coordinates(LCunits)
1 26.  0.  0.  'atom_density_files/Fe/chgdenFe'
1.2589 4.4182 11.399      Coordinates(LCunits)
1 8.  0.  0.  'atom_density_files/O/chgdenO'
4.7565 0.2089 12.1715      Coordinates(LCunits)
1 8.  0.  0.  'atom_density_files/O/chgdenO'
0.279 2.9223 12.1715      Coordinates(LCunits)
1 26.  0.  0.  'atom_density_files/Fe/chgdenFe'
1.2589 1.4264 12.9439      Coordinates(LCunits)
1 26.  0.  0.  'atom_density_files/Fe/chgdenFe'
3.7766 4.1398 12.9439      Coordinates(LCunits)
1 8.  0.  0.  'atom_density_files/O/chgdenO'
2.0278 4.9223 13.296      Coordinates(LCunits)
1 8.  0.  0.  'atom_density_files/O/chgdenO'
3.0077 2.2089 13.296      Coordinates(LCunits)
1 8.  0.  0.  'atom_density_files/O/chgdenO'
4.5455 4.013 14.7292      Coordinates(LCunits)
1 8.  0.  0.  'atom_density_files/O/chgdenO'
0.4899 1.2996 14.7292      Coordinates(LCunits)
1 26.  0.  0.  'atom_density_files/Fe/chgdenFe'
1.2589 4.7954 15.0813      Coordinates(LCunits)
1 26.  0.  0.  'atom_density_files/Fe/chgdenFe'
3.7766 2.082 15.0813      Coordinates(LCunits)
1 8.  0.  0.  'atom_density_files/O/chgdenO'
2.2388 3.2995 15.8538      Coordinates(LCunits)
1 8.  0.  0.  'atom_density_files/O/chgdenO'
2.7967 0.5861 15.8538      Coordinates(LCunits)
1 26.  0.  0.  'atom_density_files/Fe/chgdenFe'
3.7766 4.517 16.6262      Coordinates(LCunits)
1 26.  0.  0.  'atom_density_files/Fe/chgdenFe'
1.2589 1.8036 16.6262      Coordinates(LCunits)
1 8.  0.  0.  'atom_density_files/O/chgdenO'
4.5455 2.5861 16.9783      Coordinates(LCunits)
1 8.  0.  0.  'atom_density_files/O/chgdenO'
0.4899 5.2995 16.9783      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'
0.0,670.0,3 |'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.
