The atomic LDA calculation of Br
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Input file
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System.CurrentDirectory ./
System.Name Br0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 35
max.ocupied.N 4
total.electron 35.0000
valence.electron 7.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 5916
<<< SCF >>>
scf.maxIter 200
scf.Mixing.Type Simple
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.50000
scf.criterion 1.000e-100
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -480.182642436333683
n= 2 l= 0 -61.710022274257861
n= 2 l= 1 -55.677960240697195
n= 3 l= 0 -8.409057404807189
n= 3 l= 1 -6.298804542513759
n= 3 l= 2 -2.522110475093870
n= 4 l= 0 -0.720066435074383
n= 4 l= 1 -0.295334485844474
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Energies (Hartree) in all electron calculation
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Etot = -2570.620699869694152
Etot = Ekin + EHart + Exc + Eec
Ekin = 2568.365426368550988
EHart = 1098.492304709870470
Eec = -6149.802513985337283
Exc = -87.675916962778327
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -84.500748274974587
Ecorr = -3.175168687803739
Ekin_x = -0.000000000000000
Ekin_c = 2.255273501130317
Eeigen = -1500.601942980373028
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000012848
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005