*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name H0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 1 max.ocupied.N 1 total.electron 1.0000 valence.electron 1.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 1000 <<< SCF >>> scf.maxIter 200 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.70000 scf.criterion 1.000e-100 ***************************************************** Eigenvalues (Hartree) in all electron calculation ***************************************************** n= 1 l= 0 -0.233471001308427 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -0.445670518242676 Etot = Ekin + EHart + Exc + Eec Ekin = 0.425027220258290 EHart = 0.282826890019065 Eec = -0.920999211281209 Exc = -0.232525417238822 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -0.193110764844576 Ecorr = -0.039414652394246 Ekin_x = -0.000000000000000 Ekin_c = 0.020643297984375 Eeigen = -0.233471001308427 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000000012 Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000026 *************************************************** Radial wave functions x, r=x*x, l=0, 1,... *************************************************** n= 1 0.0000000000000000000E+00 0.0000000000000000000E+00 +1.8523303133955007218E+00 1.0010010010010010010E-02 1.0020030040050060071E-04 +1.8521447219046383545E+00 2.0020020020020020021E-02 4.0080120160200240284E-04 +1.8515880444068255552E+00 3.0030030030030030030E-02 9.0180270360450540635E-04 +1.8506606069953001694E+00 4.0040040040040040042E-02 1.6032048064080096114E-03 +1.8493629475618979953E+00 5.0050050050050050053E-02 2.5050075100125150178E-03 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