*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name V6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 23 max.ocupied.N 4 total.electron 23.0000 valence.electron 13.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 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 0.50000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.10000 local.origin.ratio 3.10000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.50000 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 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-568.8560225093929 (Hartree) NormRD= 1.7935084055005 SCF= 2 Eeigen=-568.1702298479689 (Hartree) NormRD= 1.6532094340068 SCF= 3 Eeigen=-568.0386816438908 (Hartree) NormRD= 1.6077535970922 SCF= 4 Eeigen=-565.4659257261779 (Hartree) NormRD= 0.3690217454731 SCF= 5 Eeigen=-563.8834181241174 (Hartree) NormRD= 0.1590862847024 SCF= 6 Eeigen=-563.0032599965535 (Hartree) NormRD= 0.0328504927978 SCF= 7 Eeigen=-562.8500904948789 (Hartree) NormRD= 0.0072941427246 SCF= 8 Eeigen=-562.7370127663412 (Hartree) NormRD= 0.0016351580383 SCF= 9 Eeigen=-562.6997105952031 (Hartree) NormRD= 0.0003765204792 SCF= 10 Eeigen=-562.6812205468749 (Hartree) NormRD= 0.0000877584237 SCF= 11 Eeigen=-562.6737806015919 (Hartree) NormRD= 0.0000207110040 SCF= 12 Eeigen=-562.6704115173468 (Hartree) NormRD= 0.0000049266466 SCF= 13 Eeigen=-562.6689627057792 (Hartree) NormRD= 0.0000011796467 SCF= 14 Eeigen=-562.6683168766968 (Hartree) NormRD= 0.0000002837969 SCF= 15 Eeigen=-562.6680317771838 (Hartree) NormRD= 0.0000000685319 SCF= 16 Eeigen=-562.6679042770162 (Hartree) NormRD= 0.0000000165969 SCF= 17 Eeigen=-562.6678472146391 (Hartree) NormRD= 0.0000000040287 SCF= 18 Eeigen=-562.6678215163412 (Hartree) NormRD= 0.0000000009797 SCF= 19 Eeigen=-562.6678099107232 (Hartree) NormRD= 0.0000000002386 SCF= 20 Eeigen=-562.6678047562281 (Hartree) NormRD= 0.0000000000606 SCF= 21 Eeigen=-562.6678041836097 (Hartree) NormRD= 0.0000000000471 SCF= 22 Eeigen=-562.6678041533121 (Hartree) NormRD= 0.0000000000465 SCF= 23 Eeigen=-562.6678041490687 (Hartree) NormRD= 0.0000000000464 SCF= 24 Eeigen=-562.6678041448308 (Hartree) NormRD= 0.0000000000463 SCF= 25 Eeigen=-562.6678041405971 (Hartree) NormRD= 0.0000000000462 SCF= 26 Eeigen=-562.6678041363657 (Hartree) NormRD= 0.0000000000461 SCF= 27 Eeigen=-562.6678041321424 (Hartree) NormRD= 0.0000000000460 SCF= 28 Eeigen=-562.6678041279246 (Hartree) NormRD= 0.0000000000459 SCF= 29 Eeigen=-562.6678041237059 (Hartree) NormRD= 0.0000000000458 SCF= 30 Eeigen=-562.6678041194964 (Hartree) NormRD= 0.0000000000457 SCF= 31 Eeigen=-562.6678041152900 (Hartree) NormRD= 0.0000000000456 SCF= 32 Eeigen=-562.6678041110941 (Hartree) NormRD= 0.0000000000455 SCF= 33 Eeigen=-562.6678041068978 (Hartree) NormRD= 0.0000000000454 SCF= 34 Eeigen=-562.6678041026986 (Hartree) NormRD= 0.0000000000453 SCF= 35 Eeigen=-562.6678040985146 (Hartree) NormRD= 0.0000000000453 SCF= 36 Eeigen=-562.6678040943341 (Hartree) NormRD= 0.0000000000452 SCF= 37 Eeigen=-562.6678040901534 (Hartree) NormRD= 0.0000000000451 SCF= 38 Eeigen=-562.6678040859788 (Hartree) NormRD= 0.0000000000450 SCF= 39 Eeigen=-562.6678040818095 (Hartree) NormRD= 0.0000000000449 SCF= 40 Eeigen=-562.6678040776446 (Hartree) NormRD= 0.0000000000448 SCF= 41 Eeigen=-562.6678040734882 (Hartree) NormRD= 0.0000000000447 SCF= 42 Eeigen=-562.6678040693270 (Hartree) NormRD= 0.0000000000446 SCF= 43 Eeigen=-562.6678040651867 (Hartree) NormRD= 0.0000000000445 SCF= 44 Eeigen=-562.6678040610240 (Hartree) NormRD= 0.0000000000444 SCF= 45 Eeigen=-562.6678040568928 (Hartree) NormRD= 0.0000000000443 SCF= 46 Eeigen=-562.6678040527485 (Hartree) NormRD= 0.0000000000443 SCF= 47 Eeigen=-562.6678040485946 (Hartree) NormRD= 0.0000000000442 SCF= 48 Eeigen=-562.6678040444880 (Hartree) NormRD= 0.0000000000441 SCF= 49 Eeigen=-562.6678040403656 (Hartree) NormRD= 0.0000000000440 SCF= 50 Eeigen=-562.6678040362482 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -196.4951432052985 n= 2 l= 0 -22.0297870634675 n= 2 l= 1 -18.4316135229022 n= 3 l= 0 -2.5045341328093 n= 3 l= 1 -1.5614908905539 n= 3 l= 2 -0.1385171166913 n= 4 l= 0 -0.1173487011436 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -562.6678040362482 Ekin = 953.8966601084009 EHart = 398.6126428138181 Exc = -43.2149543156497 Eec = -2256.6031500747890 Etot = Ekin + EHart + Exc + Eec Etot = -947.3088014682197 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.50163655457319 l mu 0 1 -0.11833739690778 l mu 0 2 0.50143830327037 l mu 0 3 1.49033408756086 l mu 0 4 2.83383844221700 l mu 1 0 -1.55716111665019 l mu 1 1 0.04796512570891 l mu 1 2 0.68546154029041 l mu 1 3 1.70389532656174 l mu 1 4 3.06988826539025 l mu 2 0 -0.13584134682606 l mu 2 1 0.32937096136197 l mu 2 2 1.04442286256643 l mu 2 3 2.09400848793726 l mu 2 4 3.48061418665045 l mu 3 0 0.50502874888101 l mu 3 1 1.21950330100016 l mu 3 2 2.19077752754886 l mu 3 3 3.44047431803098 l mu 3 4 4.98579992811408 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5