*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name C5.0 Log.print OFF <<< Calculation type >>> calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 6 max.ocupied.N 2 total.electron 6.0000 valence.electron 4.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.946 grid.num 6000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Mixing.Weight 0.10000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 2 local.part.vps 1 charge.pcc.calc OFF <<< Core electron density for partial core correction >>> pcc.ratio 0.25000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 5.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.stepE 0.00100 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-21.1584560787426 (Hartree) NormRD= 0.0012568186576 SCF= 2 Eeigen=-21.2858514688841 (Hartree) NormRD= 0.0008311865228 SCF= 3 Eeigen=-21.2803612797927 (Hartree) NormRD= 0.0007877492593 SCF= 4 Eeigen=-21.1778213083329 (Hartree) NormRD= 0.0002016194323 SCF= 5 Eeigen=-21.1012556534616 (Hartree) NormRD= 0.0000343301472 SCF= 6 Eeigen=-21.0634104312056 (Hartree) NormRD= 0.0000104968754 SCF= 7 Eeigen=-21.0464678098242 (Hartree) NormRD= 0.0000022713126 SCF= 8 Eeigen=-21.0448293472518 (Hartree) NormRD= 0.0000000550363 SCF= 9 Eeigen=-21.0438860960610 (Hartree) NormRD= 0.0000000039423 SCF= 10 Eeigen=-21.0438672866995 (Hartree) NormRD= 0.0000000001085 SCF= 11 Eeigen=-21.0438089316215 (Hartree) NormRD= 0.0000000000111 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -9.9008909408936 n= 2 l= 0 -0.4650859512085 n= 2 l= 1 -0.1559275737087 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -21.0438089316215 Ekin = 37.3082402905519 EHart = 17.9044095973419 Exc = -4.7742077219229 Eec = -87.8753249725109 Etot = Ekin + EHart + Exc + Eec Etot = -37.4368828065400 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.46385429802480 l mu 0 1 0.37330632152466 l mu 0 2 1.48288319137000 l mu 0 3 3.03975786402112 l mu 0 4 4.97041752054600 l mu 1 0 -0.15770767972399 l mu 1 1 0.49347986513683 l mu 1 2 1.57186871767582 l mu 1 3 3.14812385927837 l mu 1 4 5.20439880556948 l mu 2 0 0.46679614627419 l mu 2 1 1.34208989417607 l mu 2 2 2.66726473510305 l mu 2 3 4.45154525268118 l mu 2 4 6.69820080077763 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5