*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Zn5.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 30 max.ocupied.N 4 total.electron 30.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 2.015 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.70000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.30000 local.origin.ratio 3.40000 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 0.02000 pcc.ratio.origin 4.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.50000 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=-1051.8210354517093 (Hartree) NormRD= 11.1221376133702 SCF= 2 Eeigen=-1045.9919727029601 (Hartree) NormRD= 12.6550894551900 SCF= 3 Eeigen=-1045.9701012173173 (Hartree) NormRD= 12.6281978876737 SCF= 4 Eeigen=-1035.7880687153759 (Hartree) NormRD= 3.3423448697093 SCF= 5 Eeigen=-1040.1817402850497 (Hartree) NormRD= 0.5007909814787 SCF= 6 Eeigen=-1031.3263192023530 (Hartree) NormRD= 0.2419236800808 SCF= 7 Eeigen=-1044.1760337778833 (Hartree) NormRD= 0.4657780488895 SCF= 8 Eeigen=-1037.8243621596735 (Hartree) NormRD= 0.0228646990504 SCF= 9 Eeigen=-1036.2773803758002 (Hartree) NormRD= 0.0010501035828 SCF= 10 Eeigen=-1036.0591014577094 (Hartree) NormRD= 0.0004774035504 SCF= 11 Eeigen=-1036.0143764544187 (Hartree) NormRD= 0.0001249770005 SCF= 12 Eeigen=-1036.0265973000462 (Hartree) NormRD= 0.0000147127820 SCF= 13 Eeigen=-1035.9908791157682 (Hartree) NormRD= 0.0000043857376 SCF= 14 Eeigen=-1036.0404224876643 (Hartree) NormRD= 0.0000075129616 SCF= 15 Eeigen=-1036.0129558270539 (Hartree) NormRD= 0.0000001036346 SCF= 16 Eeigen=-1036.0106574755848 (Hartree) NormRD= 0.0000000295807 SCF= 17 Eeigen=-1036.0114015066026 (Hartree) NormRD= 0.0000000153808 SCF= 18 Eeigen=-1036.0094178078468 (Hartree) NormRD= 0.0000000118516 SCF= 19 Eeigen=-1036.0122877780084 (Hartree) NormRD= 0.0000000247783 SCF= 20 Eeigen=-1036.0108937765442 (Hartree) NormRD= 0.0000000009671 SCF= 21 Eeigen=-1036.0106149208968 (Hartree) NormRD= 0.0000000000520 SCF= 22 Eeigen=-1036.0105718806160 (Hartree) NormRD= 0.0000000000416 SCF= 23 Eeigen=-1036.0105684810601 (Hartree) NormRD= 0.0000000000389 SCF= 24 Eeigen=-1036.0105682054545 (Hartree) NormRD= 0.0000000000387 SCF= 25 Eeigen=-1036.0105679307610 (Hartree) NormRD= 0.0000000000384 SCF= 26 Eeigen=-1036.0105676569776 (Hartree) NormRD= 0.0000000000382 SCF= 27 Eeigen=-1036.0105673841038 (Hartree) NormRD= 0.0000000000380 SCF= 28 Eeigen=-1036.0105671121278 (Hartree) NormRD= 0.0000000000378 SCF= 29 Eeigen=-1036.0105668410511 (Hartree) NormRD= 0.0000000000376 SCF= 30 Eeigen=-1036.0105665708847 (Hartree) NormRD= 0.0000000000374 SCF= 31 Eeigen=-1036.0105663016063 (Hartree) NormRD= 0.0000000000372 SCF= 32 Eeigen=-1036.0105660332169 (Hartree) NormRD= 0.0000000000370 SCF= 33 Eeigen=-1036.0105657657139 (Hartree) NormRD= 0.0000000000368 SCF= 34 Eeigen=-1036.0105654991044 (Hartree) NormRD= 0.0000000000366 SCF= 35 Eeigen=-1036.0105652333725 (Hartree) NormRD= 0.0000000000364 SCF= 36 Eeigen=-1036.0105649685220 (Hartree) NormRD= 0.0000000000362 SCF= 37 Eeigen=-1036.0105647045416 (Hartree) NormRD= 0.0000000000360 SCF= 38 Eeigen=-1036.0105644414466 (Hartree) NormRD= 0.0000000000358 SCF= 39 Eeigen=-1036.0105641792013 (Hartree) NormRD= 0.0000000000356 SCF= 40 Eeigen=-1036.0105639178328 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -349.3364092988377 n= 2 l= 0 -42.4634173668737 n= 2 l= 1 -36.8586888626861 n= 3 l= 0 -4.6834327017805 n= 3 l= 1 -3.0302003639314 n= 3 l= 2 -0.3342305759064 n= 4 l= 0 -0.1842020320399 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1036.0105639178328 Ekin = 1821.4282027745980 EHart = 780.7906064513942 Exc = -68.8873698481599 Eec = -4327.7927126510021 Etot = Ekin + EHart + Exc + Eec Etot = -1794.4612732731698 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.18338414275130 l mu 0 1 0.50430356834979 l mu 0 2 1.57538652356676 l mu 0 3 2.95532833002633 l mu 0 4 4.53364360567232 l mu 1 0 -3.02374664345331 l mu 1 1 0.04952442185288 l mu 1 2 0.73356900495040 l mu 1 3 1.87361074619869 l mu 1 4 3.43442707701499 l mu 2 0 -0.32430661262310 l mu 2 1 0.39180760256344 l mu 2 2 1.23436170745656 l mu 2 3 2.51878140205403 l mu 2 4 4.24113101745655 l mu 3 0 0.66020779165064 l mu 3 1 1.55372864002089 l mu 3 2 2.75449252674666 l mu 3 3 4.27140642234554 l mu 3 4 6.12012842402396 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5