The atomic LDA calculation of Tl
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Input file
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System.CurrentDirectory ./
System.Name Tl0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 81
max.ocupied.N 6
total.electron 81.0000
valence.electron 19.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 9000
<<< 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 -2827.569408039558586
n= 2 l= 0 -474.953368279782966
n= 2 l= 1 -457.255971391703705
n= 3 l= 0 -112.522179713104106
n= 3 l= 1 -104.099296139000485
n= 3 l= 2 -88.328298903136274
n= 4 l= 0 -24.471512279740444
n= 4 l= 1 -20.797078148914331
n= 4 l= 2 -14.008848290160172
n= 4 l= 3 -4.835747005375598
n= 5 l= 0 -3.811511710312157
n= 5 l= 1 -2.598730148006197
n= 5 l= 2 -0.674543993212844
n= 6 l= 0 -0.285020367140738
n= 6 l= 1 -0.101507236042109
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Energies (Hartree) in all electron calculation
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Etot = -18956.957627323472677
Etot = Ekin + EHart + Exc + Eec
Ekin = 18950.710386706586448
EHart = 7576.942720186309043
Eec = -45137.454216246794338
Exc = -347.156517969573825
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -338.694025648320984
Ecorr = -8.462492321252841
Ekin_x = -0.000000000000000
Ekin_c = 6.247240616807973
Eeigen = -11493.651332921419689
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000078256
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004