Energy of cluster + H (sep=1.37Å)

[askhl@thul ~]$ grep Zero newns-anderson/H/[0-5]??/gpaw.1.37.txt
newns-anderson/H/013/gpaw.1.37.txt:Zero Kelvin:    -17.18255
newns-anderson/H/055/gpaw.1.37.txt:Zero Kelvin:    -88.54806
newns-anderson/H/147/gpaw.1.37.txt:Zero Kelvin:   -260.64942
newns-anderson/H/309/gpaw.1.37.txt:Zero Kelvin:   -578.41240
newns-anderson/H/561/gpaw.1.37.txt:Zero Kelvin:   -1089.58898


Energy of cluster + O (sep=1.37Å)

[askhl@thul ~]$ grep Zero newns-anderson/O/[0-5]??/gpaw.1.37.txt
newns-anderson/O/013/gpaw.1.37.txt:Zero Kelvin:    -18.80745
newns-anderson/O/055/gpaw.1.37.txt:Zero Kelvin:    -89.71913
newns-anderson/O/147/gpaw.1.37.txt:Zero Kelvin:   -262.33911
newns-anderson/O/309/gpaw.1.37.txt:Zero Kelvin:   -579.84485
newns-anderson/O/561/gpaw.1.37.txt:Zero Kelvin:   -1090.75106


Energy of cluster + [either H or O] with very long separation (INCOMPLETE)

[askhl@thul ~]$ grep Zero morecalculations/verylongseparation/*.txt
morecalculations/verylongseparation/gpaw.H.13.txt:Zero Kelvin:    -13.96085
morecalculations/verylongseparation/gpaw.H.147.txt:Zero Kelvin:   -258.16638
morecalculations/verylongseparation/gpaw.O.13.txt:Zero Kelvin:    -14.01082
morecalculations/verylongseparation/gpaw.O.147.txt:Zero Kelvin:   -258.30202
morecalculations/verylongseparation/gpaw.O.309.txt:Zero Kelvin:   -576.38466
morecalculations/verylongseparation/gpaw.O.55.txt:Zero Kelvin:    -86.21848


Total energy of clusters

[askhl@thul ~]$ grep Zero newns-anderson/H/[0-5]??/gpaw.cluster.1.37.txt
newns-anderson/H/013/gpaw.cluster.1.37.txt:Zero Kelvin:    -13.93928
newns-anderson/H/055/gpaw.cluster.1.37.txt:Zero Kelvin:    -86.13785
newns-anderson/H/147/gpaw.cluster.1.37.txt:Zero Kelvin:   -258.14787
newns-anderson/H/309/gpaw.cluster.1.37.txt:Zero Kelvin:   -575.85229
newns-anderson/H/561/gpaw.cluster.1.37.txt:Zero Kelvin:   -1087.15151


Total energy of isolated H

[askhl@thul ~]$ grep Zero newns-anderson/H/013/gpaw.atom.1.37.txt 
Zero Kelvin:     +0.09552

Total energy of isolated O

[askhl@thul ~]$ grep Zero newns-anderson/O/013/gpaw.atom.1.37.txt 
Zero Kelvin:     +0.20281


Fermi levels for clusters (without adsorbate)

[askhl@thul ~]$ grep "Fermi L" newns-anderson/H/[0-5]??/gpaw.cluster.1.37.txt
newns-anderson/H/013/gpaw.cluster.1.37.txt:Fermi Level: -4.52424
newns-anderson/H/055/gpaw.cluster.1.37.txt:Fermi Level: -4.47709
newns-anderson/H/147/gpaw.cluster.1.37.txt:Fermi Level: -4.10036
newns-anderson/H/309/gpaw.cluster.1.37.txt:Fermi Level: -4.40796
newns-anderson/H/561/gpaw.cluster.1.37.txt:Fermi Level: -4.37609


TB calculations for each cluster with hopping t=0.0

[askhl@thul morecalculations]$ tightbind.py -t 0.0 --beta 0.43 -a -1. Au_013c_O_111c_hcp.traj Au_055c_RPBE_O_111c_fcc.traj Au_147c_O_111_fcc.traj Au_309c_O_111_fcc.traj Au_561c_O_111c_fcc.traj
Eads=-1.000000 eFermi=0.000000 ea=-1.000000  [de-(ea-eFermi)=0.000000]
Eads=-0.570000 eFermi=-0.430000 ea=-1.000000  [de-(ea-eFermi)=-0.000000]
Eads=-0.748112 eFermi=-0.251888 ea=-1.000000  [de-(ea-eFermi)=0.000000]
Eads=-0.599441 eFermi=-0.400559 ea=-1.000000  [de-(ea-eFermi)=0.000000]
Eads=-0.655037 eFermi=-0.344963 ea=-1.000000  [de-(ea-eFermi)=-0.000000]