The atomic LDA calculation of Ti
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Input file
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System.CurrentDirectory ./
System.Name Ti0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 22
max.ocupied.N 4
total.electron 22.0000
valence.electron 12.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 4690
<<< SCF >>>
scf.maxIter 200
scf.Mixing.Type Simple
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.60000
scf.criterion 1.000e-100
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -177.276642978266723
n= 2 l= 0 -19.457900987224558
n= 2 l= 1 -16.285338972141799
n= 3 l= 0 -2.258006543570297
n= 3 l= 1 -1.422947412093230
n= 3 l= 2 -0.170010113627913
n= 4 l= 0 -0.167106349928135
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Energies (Hartree) in all electron calculation
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Etot = -847.277215892678027
Etot = Ekin + EHart + Exc + Eec
Ekin = 846.050533369520134
EHart = 355.232354656817789
Eec = -2008.740848351507315
Exc = -39.819255567508635
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -38.038720686480961
Ecorr = -1.780534881027674
Ekin_x = -0.000000000000000
Ekin_c = 1.226682523153204
Eeigen = -504.909052250645426
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000004689
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000006