*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name C6.0 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 2.079 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 6.00000 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=-21.1837794262048 (Hartree) NormRD= 0.0009456699853 SCF= 2 Eeigen=-21.3118423930470 (Hartree) NormRD= 0.0003109555319 SCF= 3 Eeigen=-21.3116475813506 (Hartree) NormRD= 0.0003096802051 SCF= 4 Eeigen=-21.2642768698275 (Hartree) NormRD= 0.0000832771562 SCF= 5 Eeigen=-21.2376692079908 (Hartree) NormRD= 0.0000161765549 SCF= 6 Eeigen=-21.2301124676454 (Hartree) NormRD= 0.0000022557564 SCF= 7 Eeigen=-21.2284112321108 (Hartree) NormRD= 0.0000001681666 SCF= 8 Eeigen=-21.2277024571586 (Hartree) NormRD= 0.0000000080088 SCF= 9 Eeigen=-21.2276280434027 (Hartree) NormRD= 0.0000000003021 SCF= 10 Eeigen=-21.2275410898310 (Hartree) NormRD= 0.0000000000188 SCF= 11 Eeigen=-21.2275412263657 (Hartree) NormRD= 0.0000000000100 SCF= 12 Eeigen=-21.2275412192225 (Hartree) NormRD= 0.0000000000099 SCF= 13 Eeigen=-21.2275412176332 (Hartree) NormRD= 0.0000000000099 SCF= 14 Eeigen=-21.2275412160405 (Hartree) NormRD= 0.0000000000099 SCF= 15 Eeigen=-21.2275412144447 (Hartree) NormRD= 0.0000000000098 SCF= 16 Eeigen=-21.2275412128458 (Hartree) NormRD= 0.0000000000098 SCF= 17 Eeigen=-21.2275412112438 (Hartree) NormRD= 0.0000000000098 SCF= 18 Eeigen=-21.2275412096385 (Hartree) NormRD= 0.0000000000098 SCF= 19 Eeigen=-21.2275412080301 (Hartree) NormRD= 0.0000000000098 SCF= 20 Eeigen=-21.2275412064186 (Hartree) NormRD= 0.0000000000097 SCF= 21 Eeigen=-21.2275412048038 (Hartree) NormRD= 0.0000000000097 SCF= 22 Eeigen=-21.2275412031862 (Hartree) NormRD= 0.0000000000097 SCF= 23 Eeigen=-21.2275412015652 (Hartree) NormRD= 0.0000000000097 SCF= 24 Eeigen=-21.2275411999414 (Hartree) NormRD= 0.0000000000097 SCF= 25 Eeigen=-21.2275411983143 (Hartree) NormRD= 0.0000000000096 SCF= 26 Eeigen=-21.2275411966842 (Hartree) NormRD= 0.0000000000096 SCF= 27 Eeigen=-21.2275411950510 (Hartree) NormRD= 0.0000000000096 SCF= 28 Eeigen=-21.2275411934149 (Hartree) NormRD= 0.0000000000096 SCF= 29 Eeigen=-21.2275411917757 (Hartree) NormRD= 0.0000000000096 SCF= 30 Eeigen=-21.2275411901334 (Hartree) NormRD= 0.0000000000095 SCF= 31 Eeigen=-21.2275411884881 (Hartree) NormRD= 0.0000000000095 SCF= 32 Eeigen=-21.2275411868399 (Hartree) NormRD= 0.0000000000095 SCF= 33 Eeigen=-21.2275411851887 (Hartree) NormRD= 0.0000000000095 SCF= 34 Eeigen=-21.2275411835343 (Hartree) NormRD= 0.0000000000094 SCF= 35 Eeigen=-21.2275411818772 (Hartree) NormRD= 0.0000000000094 SCF= 36 Eeigen=-21.2275411802170 (Hartree) NormRD= 0.0000000000094 SCF= 37 Eeigen=-21.2275411785540 (Hartree) NormRD= 0.0000000000094 SCF= 38 Eeigen=-21.2275411768880 (Hartree) NormRD= 0.0000000000094 SCF= 39 Eeigen=-21.2275411752190 (Hartree) NormRD= 0.0000000000093 SCF= 40 Eeigen=-21.2275411735471 (Hartree) NormRD= 0.0000000000093 SCF= 41 Eeigen=-21.2275411718721 (Hartree) NormRD= 0.0000000000093 SCF= 42 Eeigen=-21.2275411701947 (Hartree) NormRD= 0.0000000000093 SCF= 43 Eeigen=-21.2275411685141 (Hartree) NormRD= 0.0000000000093 SCF= 44 Eeigen=-21.2275411668308 (Hartree) NormRD= 0.0000000000092 SCF= 45 Eeigen=-21.2275411651446 (Hartree) NormRD= 0.0000000000092 SCF= 46 Eeigen=-21.2275411634555 (Hartree) NormRD= 0.0000000000092 SCF= 47 Eeigen=-21.2275411617635 (Hartree) NormRD= 0.0000000000092 SCF= 48 Eeigen=-21.2275411600686 (Hartree) NormRD= 0.0000000000092 SCF= 49 Eeigen=-21.2275411583711 (Hartree) NormRD= 0.0000000000091 SCF= 50 Eeigen=-21.2275411566707 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -9.9402181824208 n= 2 l= 0 -0.4891957969206 n= 2 l= 1 -0.1843565989939 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -21.2275411566707 Ekin = 37.2563983969438 EHart = 17.7378439727397 Exc = -4.7476416472059 Eec = -87.7089649278537 Etot = Ekin + EHart + Exc + Eec Etot = -37.4623642053762 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.48780080484166 l mu 0 1 0.18993311759535 l mu 0 2 0.92144913235156 l mu 0 3 1.99284201804966 l mu 0 4 3.36454870454460 l mu 1 0 -0.18425960575371 l mu 1 1 0.29406592902661 l mu 1 2 1.00589974943498 l mu 1 3 2.04441760930788 l mu 1 4 3.40514952713029 l mu 2 0 0.31923661871820 l mu 2 1 0.91269408955969 l mu 2 2 1.80690283456844 l mu 2 3 3.00687103200855 l mu 2 4 4.51162123907995 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5