The atomic LDA calculation of Xe
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Input file
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System.CurrentDirectory ./
System.Name Xe0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type GGA
<<< Atom >>>
AtomSpecies 54
max.ocupied.N 5
total.electron 54.0000
valence.electron 18.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 7348
<<< 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 -1208.688993061586858
n= 2 l= 0 -183.327495233386036
n= 2 l= 1 -172.599582981156426
n= 3 l= 0 -37.415453962209669
n= 3 l= 1 -32.867042220462844
n= 3 l= 2 -24.378230470856078
n= 4 l= 0 -6.678339744894356
n= 4 l= 1 -5.063802042295207
n= 4 l= 2 -2.286666140030948
n= 5 l= 0 -0.672086112865334
n= 5 l= 1 -0.309835347690437
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Energies (Hartree) in all electron calculation
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Etot = -7228.856106486469033
Etot = Ekin + EHart + Exc + Eec
Ekin = 7225.097815395053098
EHart = 2880.919346587583774
Eec = -17159.159423409225305
Exc = -175.713845059880599
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -170.513647900289418
Ecorr = -5.200197159591181
Ekin_x = -0.000000000000000
Ekin_c = 3.758291091382460
Eeigen = -4405.255277888384242
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000033475
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005