The atomic LDA calculation of Rh
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Input file
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System.CurrentDirectory ./
System.Name Rh0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 45
max.ocupied.N 5
total.electron 45.0000
valence.electron 17.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 6708
<<< 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 -821.136772962392167
n= 2 l= 0 -116.806949916864079
n= 2 l= 1 -108.357664784631682
n= 3 l= 0 -20.765602982467978
n= 3 l= 1 -17.415299268118610
n= 3 l= 2 -11.217250129643116
n= 4 l= 0 -2.825504696933079
n= 4 l= 1 -1.806456125607215
n= 4 l= 2 -0.239422531105454
n= 5 l= 0 -0.154624465565562
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Energies (Hartree) in all electron calculation
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Etot = -4683.301030486868509
Etot = Ekin + EHart + Exc + Eec
Ekin = 4680.264572093708762
EHart = 1923.261556052016892
Eec = -11155.543058949111333
Exc = -131.284099683482830
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -127.053370966691907
Ecorr = -4.230728716790924
Ekin_x = -0.000000000000000
Ekin_c = 3.036458393137578
Eeigen = -2802.788688198300003
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000022168
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005