The atomic LDA calculation of Tc
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Input file
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System.CurrentDirectory ./
System.Name Tc0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 43
max.ocupied.N 5
total.electron 43.0000
valence.electron 15.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 6557
<<< 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 -745.617230530487974
n= 2 l= 0 -104.435112394072632
n= 2 l= 1 -96.478439707300962
n= 3 l= 0 -18.005551511798800
n= 3 l= 1 -14.911939685095840
n= 3 l= 2 -9.209359882475523
n= 4 l= 0 -2.431702092773690
n= 4 l= 1 -1.528933731473809
n= 4 l= 2 -0.181697126514968
n= 5 l= 0 -0.150642321000169
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Energies (Hartree) in all electron calculation
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Etot = -4202.246681068370258
Etot = Ekin + EHart + Exc + Eec
Ekin = 4199.381474950556075
EHart = 1730.060209774903755
Eec = -10009.894086437430105
Exc = -121.794279356399983
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -117.792842864777191
Ecorr = -4.001436491622791
Ekin_x = -0.000000000000000
Ekin_c = 2.865206117794786
Eeigen = -2511.829495706335066
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000019399
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005