The atomic LDA calculation of In
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Input file
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System.CurrentDirectory ./
System.Name In0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 49
max.ocupied.N 5
total.electron 49.0000
valence.electron 19.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 7000
<<< 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 -983.647445022845553
n= 2 l= 0 -144.078357041524971
n= 2 l= 1 -134.628845351055693
n= 3 l= 0 -27.220600166732487
n= 3 l= 1 -23.345777596125846
n= 3 l= 2 -16.139823335755744
n= 4 l= 0 -4.062639351408905
n= 4 l= 1 -2.795831577190609
n= 4 l= 2 -0.730480979968110
n= 5 l= 0 -0.290497482834808
n= 5 l= 1 -0.101782225433955
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Energies (Hartree) in all electron calculation
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Etot = -5737.309063495032246
Etot = Ekin + EHart + Exc + Eec
Ekin = 5733.944119757280385
EHart = 2334.432446181539387
Eec = -13654.870645657809340
Exc = -150.814983776042679
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -146.145297086497161
Ecorr = -4.669686689545518
Ekin_x = -0.000000000000000
Ekin_c = 3.364943737725431
Eeigen = -3452.026630659598837
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000026430
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005