The atomic LDA calculation of Te
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Input file
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System.CurrentDirectory ./
System.Name Te0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 52
max.ocupied.N 5
total.electron 52.0000
valence.electron 16.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 7211
<<< SCF >>>
scf.maxIter 200
scf.Mixing.Type Simple
scf.Init.Mixing.Weight 0.10000
scf.Min.Mixing.Weight 0.00100
scf.Max.Mixing.Weight 0.40000
scf.criterion 1.000e-100
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Eigenvalues (Hartree) in all electron calculation
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n= 1 l= 0 -1115.831818408314187
n= 2 l= 0 -167.021775563801938
n= 2 l= 1 -156.808583310493316
n= 3 l= 0 -33.137485279841332
n= 3 l= 1 -28.860685043258249
n= 3 l= 2 -20.887800672143935
n= 4 l= 0 -5.572845673378512
n= 4 l= 1 -4.100084499700098
n= 4 l= 2 -1.608381120676411
n= 5 l= 0 -0.520996817811940
n= 5 l= 1 -0.226593808630437
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Energies (Hartree) in all electron calculation
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Etot = -6608.631413344319217
Etot = Ekin + EHart + Exc + Eec
Ekin = 6605.034214933176635
EHart = 2653.969367336513950
Eec = -15702.061473917120813
Exc = -165.573521696888990
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -160.590371842817513
Ecorr = -4.983149854071477
Ekin_x = -0.000000000000000
Ekin_c = 3.597198411112118
Eeigen = -4008.654153769730997
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000030464
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005