*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name C4.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 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 -7.500 grid.xmax 1.872 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 9 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.40000 local.origin.ratio 4.00000 log.deri.RadF.calc ON log.deri.MinE -1.50000 log.deri.MaxE 1.50000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.05000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 4.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 10.00000 num.of.partition 2000 matching.point.ratio 0.77000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-21.1368227998045 (Hartree) NormRD= 0.0037809285727 SCF= 2 Eeigen=-21.2661266602826 (Hartree) NormRD= 0.0029171123421 SCF= 3 Eeigen=-21.2633927294589 (Hartree) NormRD= 0.0028743475102 SCF= 4 Eeigen=-21.0783631998336 (Hartree) NormRD= 0.0007376794782 SCF= 5 Eeigen=-20.9416149597646 (Hartree) NormRD= 0.0001102097379 SCF= 6 Eeigen=-20.8773019035299 (Hartree) NormRD= 0.0000254423572 SCF= 7 Eeigen=-20.8511898588993 (Hartree) NormRD= 0.0000059854643 SCF= 8 Eeigen=-20.8458724441977 (Hartree) NormRD= 0.0000002592743 SCF= 9 Eeigen=-20.8451075300318 (Hartree) NormRD= 0.0000000097888 SCF= 10 Eeigen=-20.8448303995912 (Hartree) NormRD= 0.0000000005215 SCF= 11 Eeigen=-20.8448250178700 (Hartree) NormRD= 0.0000000000160 SCF= 12 Eeigen=-20.8448177312883 (Hartree) NormRD= 0.0000000000055 SCF= 13 Eeigen=-20.8448176824060 (Hartree) NormRD= 0.0000000000054 SCF= 14 Eeigen=-20.8448176751492 (Hartree) NormRD= 0.0000000000054 SCF= 15 Eeigen=-20.8448176678995 (Hartree) NormRD= 0.0000000000054 SCF= 16 Eeigen=-20.8448176606583 (Hartree) NormRD= 0.0000000000054 SCF= 17 Eeigen=-20.8448176534253 (Hartree) NormRD= 0.0000000000054 SCF= 18 Eeigen=-20.8448176462007 (Hartree) NormRD= 0.0000000000054 SCF= 19 Eeigen=-20.8448176389846 (Hartree) NormRD= 0.0000000000054 SCF= 20 Eeigen=-20.8448176317768 (Hartree) NormRD= 0.0000000000054 SCF= 21 Eeigen=-20.8448176245773 (Hartree) NormRD= 0.0000000000054 SCF= 22 Eeigen=-20.8448176173862 (Hartree) NormRD= 0.0000000000053 SCF= 23 Eeigen=-20.8448176102035 (Hartree) NormRD= 0.0000000000053 SCF= 24 Eeigen=-20.8448176030291 (Hartree) NormRD= 0.0000000000053 SCF= 25 Eeigen=-20.8448175958630 (Hartree) NormRD= 0.0000000000053 SCF= 26 Eeigen=-20.8448175887063 (Hartree) NormRD= 0.0000000000053 SCF= 27 Eeigen=-20.8448175815548 (Hartree) NormRD= 0.0000000000053 SCF= 28 Eeigen=-20.8448175744141 (Hartree) NormRD= 0.0000000000053 SCF= 29 Eeigen=-20.8448175672812 (Hartree) NormRD= 0.0000000000053 SCF= 30 Eeigen=-20.8448175601565 (Hartree) NormRD= 0.0000000000053 SCF= 31 Eeigen=-20.8448175530400 (Hartree) NormRD= 0.0000000000052 SCF= 32 Eeigen=-20.8448175459312 (Hartree) NormRD= 0.0000000000052 SCF= 33 Eeigen=-20.8448175388318 (Hartree) NormRD= 0.0000000000052 SCF= 34 Eeigen=-20.8448175317400 (Hartree) NormRD= 0.0000000000052 SCF= 35 Eeigen=-20.8448175246563 (Hartree) NormRD= 0.0000000000052 SCF= 36 Eeigen=-20.8448175175810 (Hartree) NormRD= 0.0000000000052 SCF= 37 Eeigen=-20.8448175105136 (Hartree) NormRD= 0.0000000000052 SCF= 38 Eeigen=-20.8448175034547 (Hartree) NormRD= 0.0000000000052 SCF= 39 Eeigen=-20.8448174964029 (Hartree) NormRD= 0.0000000000052 SCF= 40 Eeigen=-20.8448174893611 (Hartree) NormRD= 0.0000000000052 SCF= 41 Eeigen=-20.8448174823281 (Hartree) NormRD= 0.0000000000051 SCF= 42 Eeigen=-20.8448174753002 (Hartree) NormRD= 0.0000000000051 SCF= 43 Eeigen=-20.8448174682820 (Hartree) NormRD= 0.0000000000051 SCF= 44 Eeigen=-20.8448174612718 (Hartree) NormRD= 0.0000000000051 SCF= 45 Eeigen=-20.8448174542698 (Hartree) NormRD= 0.0000000000051 SCF= 46 Eeigen=-20.8448174472759 (Hartree) NormRD= 0.0000000000051 SCF= 47 Eeigen=-20.8448174402899 (Hartree) NormRD= 0.0000000000051 SCF= 48 Eeigen=-20.8448174333122 (Hartree) NormRD= 0.0000000000051 SCF= 49 Eeigen=-20.8448174263425 (Hartree) NormRD= 0.0000000000051 SCF= 50 Eeigen=-20.8448174193809 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -9.8594291154503 n= 2 l= 0 -0.4387650714851 n= 2 l= 1 -0.1242145227551 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -20.8448174193809 Ekin = 37.5100731745737 EHart = 18.0891545235123 Exc = -4.8067893653909 Eec = -88.2055724869116 Etot = Ekin + EHart + Exc + Eec Etot = -37.4131341542166 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.43751213088762 l mu 0 1 0.54348144083119 l mu 0 2 1.96526075721378 l mu 0 3 3.92874571800603 l mu 0 4 6.34097051690852 l mu 1 0 -0.12348579600847 l mu 1 1 0.67208274652204 l mu 1 2 2.02375896299505 l mu 1 3 3.97643529110625 l mu 1 4 6.52537383802732 l mu 2 0 0.58795385261854 l mu 2 1 1.68257972769506 l mu 2 2 3.33115640048057 l mu 2 3 5.53771813918249 l mu 2 4 8.29770827240833 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5