The atomic LDA calculation of Zr
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Input file
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System.CurrentDirectory ./
System.Name Zr0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 40
max.ocupied.N 5
total.electron 40.0000
valence.electron 12.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 6325
<<< SCF >>>
scf.maxIter 200
scf.Mixing.Type Simple
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.80000
scf.criterion 1.000e-100
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -639.292236322828819
n= 2 l= 0 -87.237061710000458
n= 2 l= 1 -80.010042979040750
n= 3 l= 0 -14.230432126274883
n= 3 l= 1 -11.514415148171647
n= 3 l= 2 -6.544643017574744
n= 4 l= 0 -1.918970973842503
n= 4 l= 1 -1.186597140225708
n= 4 l= 2 -0.150672991572921
n= 5 l= 0 -0.162391156706232
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Energies (Hartree) in all electron calculation
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Etot = -3536.737750919919843
Etot = Ekin + EHart + Exc + Eec
Ekin = 3534.124209326225866
EHart = 1464.236104710087465
Eec = -8426.900584963570714
Exc = -108.197479992662460
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -104.535131834029158
Ecorr = -3.662348158633302
Ekin_x = -0.000000000000000
Ekin_c = 2.613541593676678
Eeigen = -2107.696292342827701
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000017299
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005