*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Kr5.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 36 max.ocupied.N 4 total.electron 36.0000 valence.electron 8.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.946 grid.num 7000 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 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 2 local.type Simple local.part.vps 1 local.cutoff 2.00000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.10000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-2100.2369919048651 (Hartree) NormRD=6292.9940162545099 SCF= 2 Eeigen=-1931.5264389010465 (Hartree) NormRD=6242.7879277829616 SCF= 3 Eeigen=-1928.0881918305536 (Hartree) NormRD=4759.0708616897418 SCF= 4 Eeigen=-1890.2994807903801 (Hartree) NormRD=908.5341678197184 SCF= 5 Eeigen=-1697.9228627651948 (Hartree) NormRD=122.8789889309150 SCF= 6 Eeigen=-1582.0915343346358 (Hartree) NormRD= 10.4293741900966 SCF= 7 Eeigen=-1638.0852313348269 (Hartree) NormRD= 4.0537192346914 SCF= 8 Eeigen=-1588.7119625080534 (Hartree) NormRD= 1.2326486193506 SCF= 9 Eeigen=-1620.5337097723773 (Hartree) NormRD= 0.5717421339888 SCF= 10 Eeigen=-1598.1553558992430 (Hartree) NormRD= 0.2637022773083 SCF= 11 Eeigen=-1613.2714819087450 (Hartree) NormRD= 0.1231015665650 SCF= 12 Eeigen=-1602.8382767391254 (Hartree) NormRD= 0.0575809965878 SCF= 13 Eeigen=-1609.9375999587905 (Hartree) NormRD= 0.0269303220915 SCF= 14 Eeigen=-1605.0615601896711 (Hartree) NormRD= 0.0126165126187 SCF= 15 Eeigen=-1608.3902868011489 (Hartree) NormRD= 0.0059095730232 SCF= 16 Eeigen=-1606.1077849754111 (Hartree) NormRD= 0.0027691352800 SCF= 17 Eeigen=-1607.6681868921480 (Hartree) NormRD= 0.0012963480888 SCF= 18 Eeigen=-1606.5996627733448 (Hartree) NormRD= 0.0006066354607 SCF= 19 Eeigen=-1607.3302116135660 (Hartree) NormRD= 0.0002839043594 SCF= 20 Eeigen=-1606.8300649084965 (Hartree) NormRD= 0.0001331088572 SCF= 21 Eeigen=-1607.1723545865659 (Hartree) NormRD= 0.0000622763558 SCF= 22 Eeigen=-1606.9383211502384 (Hartree) NormRD= 0.0000290430200 SCF= 23 Eeigen=-1607.0981012780135 (Hartree) NormRD= 0.0000134890371 SCF= 24 Eeigen=-1606.9891724931372 (Hartree) NormRD= 0.0000063208641 SCF= 25 Eeigen=-1607.0639116085822 (Hartree) NormRD= 0.0000029840190 SCF= 26 Eeigen=-1607.0125985076902 (Hartree) NormRD= 0.0000014064327 SCF= 27 Eeigen=-1607.0478265609365 (Hartree) NormRD= 0.0000006630011 SCF= 28 Eeigen=-1607.0236402249293 (Hartree) NormRD= 0.0000003363492 SCF= 29 Eeigen=-1607.0412930554239 (Hartree) NormRD= 0.0000001834952 SCF= 30 Eeigen=-1607.0282621088456 (Hartree) NormRD= 0.0000000915610 SCF= 31 Eeigen=-1607.0372247326179 (Hartree) NormRD= 0.0000000428061 SCF= 32 Eeigen=-1607.0310717749219 (Hartree) NormRD= 0.0000000199862 SCF= 33 Eeigen=-1607.0351676191985 (Hartree) NormRD= 0.0000000092579 SCF= 34 Eeigen=-1607.0323319997590 (Hartree) NormRD= 0.0000000043244 SCF= 35 Eeigen=-1607.0342788614541 (Hartree) NormRD= 0.0000000020319 SCF= 36 Eeigen=-1607.0329411407495 (Hartree) NormRD= 0.0000000009569 SCF= 37 Eeigen=-1607.0338596011857 (Hartree) NormRD= 0.0000000004509 SCF= 38 Eeigen=-1607.0332561659200 (Hartree) NormRD= 0.0000000001699 SCF= 39 Eeigen=-1607.0334231653585 (Hartree) NormRD= 0.0000000000126 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -510.0305619815605 n= 2 l= 0 -66.2718966701600 n= 2 l= 1 -60.0231887455206 n= 3 l= 0 -9.2582132327844 n= 3 l= 1 -7.0587251469584 n= 3 l= 2 -3.0037185099242 n= 4 l= 0 -0.7759896154468 n= 4 l= 1 -0.3052386185565 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1607.0334231653585 Ekin = 2739.6353392738988 EHart = 1175.2876384227955 Exc = -91.9628054620953 Eec = -6575.4001627232683 Etot = Ekin + EHart + Exc + Eec Etot = -2752.4399904886691 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.77523526844114 l mu 0 1 0.31968687898581 l mu 0 2 1.46730078593273 l mu 0 3 2.97945789936623 l mu 0 4 4.83517262340515 l mu 1 0 -0.30382326227605 l mu 1 1 0.55292190014393 l mu 1 2 1.79425661387325 l mu 1 3 3.47366194217933 l mu 1 4 5.57118700937890 l mu 2 0 0.29466888067153 l mu 2 1 1.10224959744320 l mu 2 2 2.52175411098730 l mu 2 3 4.46433228291855 l mu 2 4 6.83916938298990 l mu 3 0 0.76704557162070 l mu 3 1 1.79525374849809 l mu 3 2 3.33353497164801 l mu 3 3 5.42487153419913 l mu 3 4 8.00941052040779 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5