The atomic LDA calculation of Os
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Input file
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System.CurrentDirectory ./
System.Name Os0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 76
max.ocupied.N 6
total.electron 76.0000
valence.electron 30.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 8718
<<< SCF >>>
scf.maxIter 200
scf.Mixing.Type Simple
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.40000
scf.criterion 1.000e-100
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -2475.238616482531615
n= 2 l= 0 -409.522396417756611
n= 2 l= 1 -393.154080379370105
n= 3 l= 0 -94.501324022771464
n= 3 l= 1 -86.837047032289444
n= 3 l= 2 -72.497183134476630
n= 4 l= 0 -19.362527540215957
n= 4 l= 1 -16.119671056285237
n= 4 l= 2 -10.176082333477590
n= 4 l= 3 -2.321174990981942
n= 5 l= 0 -2.738292724686525
n= 5 l= 1 -1.757404345520371
n= 5 l= 2 -0.296790844377392
n= 6 l= 0 -0.191488894302520
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Energies (Hartree) in all electron calculation
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Etot = -16286.295408445754975
Etot = Ekin + EHart + Exc + Eec
Ekin = 16280.510032515443675
EHart = 6537.173413124548951
Eec = -38791.574388124500498
Exc = -312.404465961247101
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -304.546304680072055
Ecorr = -7.858161281175046
Ekin_x = -0.000000000000000
Ekin_c = 5.785375930242054
Eeigen = -9851.328358664874073
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000069246
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004