*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name C5.5 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 2.015 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 5.50000 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=-21.1767672801511 (Hartree) NormRD= 0.0011531134111 SCF= 2 Eeigen=-21.3051767018240 (Hartree) NormRD= 0.0005080883441 SCF= 3 Eeigen=-21.3047721317369 (Hartree) NormRD= 0.0005051861825 SCF= 4 Eeigen=-21.2341843944217 (Hartree) NormRD= 0.0001339973446 SCF= 5 Eeigen=-21.1865260977548 (Hartree) NormRD= 0.0000260800736 SCF= 6 Eeigen=-21.1670484861889 (Hartree) NormRD= 0.0000057716406 SCF= 7 Eeigen=-21.1615686448974 (Hartree) NormRD= 0.0000006611297 SCF= 8 Eeigen=-21.1604317005187 (Hartree) NormRD= 0.0000000346772 SCF= 9 Eeigen=-21.1600527614895 (Hartree) NormRD= 0.0000000013890 SCF= 10 Eeigen=-21.1599251524535 (Hartree) NormRD= 0.0000000000689 SCF= 11 Eeigen=-21.1599093418594 (Hartree) NormRD= 0.0000000000030 SCF= 12 Eeigen=-21.1599088120008 (Hartree) NormRD= 0.0000000000029 SCF= 13 Eeigen=-21.1599087994188 (Hartree) NormRD= 0.0000000000028 SCF= 14 Eeigen=-21.1599087868528 (Hartree) NormRD= 0.0000000000028 SCF= 15 Eeigen=-21.1599087743050 (Hartree) NormRD= 0.0000000000028 SCF= 16 Eeigen=-21.1599087617745 (Hartree) NormRD= 0.0000000000028 SCF= 17 Eeigen=-21.1599087492616 (Hartree) NormRD= 0.0000000000028 SCF= 18 Eeigen=-21.1599087367675 (Hartree) NormRD= 0.0000000000028 SCF= 19 Eeigen=-21.1599087242877 (Hartree) NormRD= 0.0000000000028 SCF= 20 Eeigen=-21.1599087118268 (Hartree) NormRD= 0.0000000000028 SCF= 21 Eeigen=-21.1599086993831 (Hartree) NormRD= 0.0000000000028 SCF= 22 Eeigen=-21.1599086869567 (Hartree) NormRD= 0.0000000000028 SCF= 23 Eeigen=-21.1599086745476 (Hartree) NormRD= 0.0000000000028 SCF= 24 Eeigen=-21.1599086621557 (Hartree) NormRD= 0.0000000000028 SCF= 25 Eeigen=-21.1599086497810 (Hartree) NormRD= 0.0000000000028 SCF= 26 Eeigen=-21.1599086374234 (Hartree) NormRD= 0.0000000000028 SCF= 27 Eeigen=-21.1599086250831 (Hartree) NormRD= 0.0000000000028 SCF= 28 Eeigen=-21.1599086127598 (Hartree) NormRD= 0.0000000000028 SCF= 29 Eeigen=-21.1599086004536 (Hartree) NormRD= 0.0000000000028 SCF= 30 Eeigen=-21.1599085881646 (Hartree) NormRD= 0.0000000000028 SCF= 31 Eeigen=-21.1599085758924 (Hartree) NormRD= 0.0000000000027 SCF= 32 Eeigen=-21.1599085636374 (Hartree) NormRD= 0.0000000000027 SCF= 33 Eeigen=-21.1599085513993 (Hartree) NormRD= 0.0000000000027 SCF= 34 Eeigen=-21.1599085391782 (Hartree) NormRD= 0.0000000000027 SCF= 35 Eeigen=-21.1599085269741 (Hartree) NormRD= 0.0000000000027 SCF= 36 Eeigen=-21.1599085147869 (Hartree) NormRD= 0.0000000000027 SCF= 37 Eeigen=-21.1599085026166 (Hartree) NormRD= 0.0000000000027 SCF= 38 Eeigen=-21.1599084904631 (Hartree) NormRD= 0.0000000000027 SCF= 39 Eeigen=-21.1599084783265 (Hartree) NormRD= 0.0000000000027 SCF= 40 Eeigen=-21.1599084662067 (Hartree) NormRD= 0.0000000000027 SCF= 41 Eeigen=-21.1599084541037 (Hartree) NormRD= 0.0000000000027 SCF= 42 Eeigen=-21.1599084420176 (Hartree) NormRD= 0.0000000000027 SCF= 43 Eeigen=-21.1599084299481 (Hartree) NormRD= 0.0000000000027 SCF= 44 Eeigen=-21.1599084178953 (Hartree) NormRD= 0.0000000000027 SCF= 45 Eeigen=-21.1599084058592 (Hartree) NormRD= 0.0000000000027 SCF= 46 Eeigen=-21.1599083938398 (Hartree) NormRD= 0.0000000000027 SCF= 47 Eeigen=-21.1599083818370 (Hartree) NormRD= 0.0000000000027 SCF= 48 Eeigen=-21.1599083698509 (Hartree) NormRD= 0.0000000000027 SCF= 49 Eeigen=-21.1599083578814 (Hartree) NormRD= 0.0000000000027 SCF= 50 Eeigen=-21.1599083459284 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -9.9258789673813 n= 2 l= 0 -0.4802913131325 n= 2 l= 1 -0.1737838924504 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -21.1599083459284 Ekin = 37.2950844923567 EHart = 17.8019678918007 Exc = -4.7582895818945 Eec = -87.7943780861463 Etot = Ekin + EHart + Exc + Eec Etot = -37.4556152838833 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.47895193220108 l mu 0 1 0.26351269528783 l mu 0 2 1.16037625633447 l mu 0 3 2.45236260704448 l mu 0 4 4.08761850974052 l mu 1 0 -0.17353056201011 l mu 1 1 0.37740002651520 l mu 1 2 1.24146829953282 l mu 1 3 2.49668203536151 l mu 1 4 4.14019305632740 l mu 2 0 0.38211170216199 l mu 2 1 1.09511778037599 l mu 2 2 2.16977396519726 l mu 2 3 3.61144387855596 l mu 2 4 5.41788521927861 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5