The atomic LDA calculation of Ra
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Input file
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System.CurrentDirectory ./
System.Name Ra0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 88
max.ocupied.N 7
total.electron 88.0000
valence.electron 20.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 9381
<<< SCF >>>
scf.maxIter 400
scf.Mixing.Type Simple
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.30000
scf.criterion 1.000e-100
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -3362.736562835994801
n= 2 l= 0 -577.101207915624602
n= 2 l= 1 -557.513213915877516
n= 3 l= 0 -142.632425898471545
n= 3 l= 1 -133.123250638522403
n= 3 l= 2 -115.306476344606215
n= 4 l= 0 -34.525628126351545
n= 4 l= 1 -30.221208061415646
n= 4 l= 2 -22.208124953823144
n= 4 l= 3 -11.181066108284993
n= 5 l= 0 -7.139137300421936
n= 5 l= 1 -5.547202682168189
n= 5 l= 2 -2.819852807662814
n= 6 l= 0 -1.051350154965213
n= 6 l= 1 -0.634673696471242
n= 7 l= 0 -0.113731780004117
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Energies (Hartree) in all electron calculation
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Etot = -23088.688083053873685
Etot = Ekin + EHart + Exc + Eec
Ekin = 23081.867526211744158
EHart = 9045.587056436440310
Eec = -54820.474643010397084
Exc = -395.668022691661069
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -386.448939265004152
Ecorr = -9.219083426656918
Ekin_x = -0.000000000000000
Ekin_c = 6.820556842033770
Eeigen = -14172.716848567309127
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000095756
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004