The atomic LDA calculation of Bi
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Input file
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System.CurrentDirectory ./
System.Name Bi0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 83
max.ocupied.N 6
total.electron 83.0000
valence.electron 21.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 9110
<<< SCF >>>
scf.maxIter 200
scf.Mixing.Type Simple
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.30000
scf.criterion 1.000e-100
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -2975.550958636877153
n= 2 l= 0 -502.950757860340749
n= 2 l= 1 -484.716359016675127
n= 3 l= 0 -120.613997672079432
n= 3 l= 1 -111.883392958189423
n= 3 l= 2 -95.532476444093341
n= 4 l= 0 -27.070340218110931
n= 4 l= 1 -23.218641618751725
n= 4 l= 2 -16.084817543909355
n= 4 l= 3 -6.382744617138530
n= 5 l= 0 -4.611933973368944
n= 5 l= 1 -3.293637003372146
n= 5 l= 2 -1.139408253763417
n= 6 l= 0 -0.426129339512890
n= 6 l= 1 -0.180197678823992
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Energies (Hartree) in all electron calculation
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Etot = -20090.414448783665131
Etot = Ekin + EHart + Exc + Eec
Ekin = 20083.999518790596740
EHart = 7989.999454268364090
Eec = -47803.484098165793952
Exc = -360.929323676832014
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -352.245300981970194
Ecorr = -8.684022694861820
Ekin_x = -0.000000000000000
Ekin_c = 6.414929992983584
Eeigen = -12218.586459076583247
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000084807
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004