*************************************************** Input file *************************************************** System.CurrentDirectory ./ System.Name Ru0 <<< Calculation type >>> eq.type sch calc.type ALLFEM xc.type LDA <<< Atom >>> AtomSpecies 44 max.ocupied.N 5 total.electron 44.0000 valence.electron 16.0000 grid.xmax 10.000 # rmax=xmax^2 grid.num 6633 <<< 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 ***************************************************** Eigenvalues (Hartree) in all electron calculation ***************************************************** n= 1 l= 0 -782.918620938729544 n= 2 l= 0 -110.536053866791771 n= 2 l= 1 -102.333649046807483 n= 3 l= 0 -19.366691778511757 n= 3 l= 1 -16.145217536409489 n= 3 l= 2 -10.195668406743099 n= 4 l= 0 -2.628362860075471 n= 4 l= 1 -1.667549388356050 n= 4 l= 2 -0.210375431199667 n= 5 l= 0 -0.152833953386202 ***************************************************** Energies (Hartree) in all electron calculation ***************************************************** Etot = -4438.981228221678198 Etot = Ekin + EHart + Exc + Eec Ekin = 4436.031046743127413 EHart = 1824.800918886111583 Eec = -10573.323638108476925 Exc = -126.489555742440271 Exc = Ex + Ecorr = (Ex-Ekin_x) + (Ecorr-Ekin_c) + Ekin_x + Ekin_c Ex = -122.374181701681568 Ecorr = -4.115374040758703 Ekin_x = -0.000000000000000 Ekin_c = 2.950181478529561 Eeigen = -2655.360100756870080 Virial theorem 2*(Ekin+Ekin_x+Ekin_c)+(EHart+Eec+Exc-Ekin_x-Ekin_c) = -0.000000000021223 Virial theorem (EHart+Eec+Exc-Ekin_x-Ekin_c)/(Ekin+Ekin_x+Ekin_c) = -2.000000000000005 *************************************************** Radial wave functions x, r=x*x, l=0, 1,... *************************************************** n= 1 0.0000000000000000000E+00 0.0000000000000000000E+00 +5.7625551335055523045E+02 1.5078407720144752714E-03 2.2735837937492087928E-06 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