The atomic LDA calculation of Md
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Input file
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System.CurrentDirectory ./
System.Name Md0
<<< Calculation type >>>
eq.type sch
calc.type ALLFEM
xc.type LDA
<<< Atom >>>
AtomSpecies 101
max.ocupied.N 7
total.electron 101.0000
valence.electron 23.0000
grid.xmax 10.000 # rmax=xmax^2
grid.num 10050
<<< 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 -4478.837846120237529
n= 2 l= 0 -791.484529276641842
n= 2 l= 1 -768.382547981553777
n= 3 l= 0 -205.335481407529711
n= 3 l= 1 -193.754244432339388
n= 3 l= 2 -172.041855723430571
n= 4 l= 0 -54.026661886801892
n= 4 l= 1 -48.496391755042568
n= 4 l= 2 -38.114353010101636
n= 4 l= 3 -23.569935307475968
n= 5 l= 0 -11.665914100884338
n= 5 l= 1 -9.394373607450002
n= 5 l= 2 -5.347180270357090
n= 5 l= 3 -0.552302328968688
n= 6 l= 0 -1.471268551158479
n= 6 l= 1 -0.863827468278956
n= 7 l= 0 -0.127887438608838
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Energies (Hartree) in all electron calculation
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Etot = -32024.779103571047891
Etot = Ekin + EHart + Exc + Eec
Ekin = 32016.678500510679287
EHart = 12484.336682120689573
Eec = -76028.699736537662915
Exc = -497.094549664753834
Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c
Ex = -486.212259108574026
Ecorr = -10.882290556179807
Ekin_x = -0.000000000000000
Ekin_c = 8.100603060239632
Eeigen = -19703.440403651862869
Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000128967
Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000004