The atomic LDA calculation of W
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Input file
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System.CurrentDirectory ./
System.Name W0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 74
max.ocupied.N 6
total.electron 74.0000
valence.electron 28.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 8602
<<< 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 -2341.042886946951998
n= 2 l= 0 -384.856156837481834
n= 2 l= 1 -369.013973088251895
n= 3 l= 0 -87.867791754214198
n= 3 l= 1 -80.502102363473652
n= 3 l= 2 -66.724786824614195
n= 4 l= 0 -17.570796622907396
n= 4 l= 1 -14.495102222863940
n= 4 l= 2 -8.879693440620275
n= 4 l= 3 -1.550835145786370
n= 5 l= 0 -2.396017858034854
n= 5 l= 1 -1.504456723845836
n= 5 l= 2 -0.220603083783116
n= 6 l= 0 -0.181413230520515
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Energies (Hartree) in all electron calculation
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Etot = -15283.448822009464120
Etot = Ekin + EHart + Exc + Eec
Ekin = 15277.849305325498610
EHart = 6141.634529808082108
Eec = -36404.087497305331731
Exc = -298.845159837713098
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -291.230854636946709
Ecorr = -7.614305200766389
Ekin_x = -0.000000000000000
Ekin_c = 5.599516683900077
Eeigen = -9239.562839919319873
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000065434
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004