*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Re11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 75 max.ocupied.N 6 total.electron 75.0000 valence.electron 29.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.565 grid.num 12000 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 0.40000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.40000 local.origin.ratio 3.70000 log.deri.RadF.calc ON log.deri.MinE -3.50000 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 0.01000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 11.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 3000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-12990.3213364570147 (Hartree) NormRD=182813.9361410317943 SCF= 2 Eeigen=-11237.2736635549209 (Hartree) NormRD=176011.6174668947933 SCF= 3 Eeigen=-11169.9066977671537 (Hartree) NormRD=162482.9795112808642 SCF= 4 Eeigen=-11137.2126203905336 (Hartree) NormRD=65165.3938664944144 SCF= 5 Eeigen=-10816.5731494563533 (Hartree) NormRD=20731.6838530315072 SCF= 6 Eeigen=-10422.4466474886704 (Hartree) NormRD=7228.8386906246997 SCF= 7 Eeigen=-10259.5257750706787 (Hartree) NormRD=2350.5931219284571 SCF= 8 Eeigen=-10228.9506311505120 (Hartree) NormRD=808.9724887109561 SCF= 9 Eeigen=-10229.4429478099064 (Hartree) NormRD=280.2964611426609 SCF= 10 Eeigen=-10231.1137303781434 (Hartree) NormRD= 97.8259194688121 SCF= 11 Eeigen=-10232.3971505252666 (Hartree) NormRD= 34.3326760747949 SCF= 12 Eeigen=-10233.0122510035089 (Hartree) NormRD= 12.1013068220179 SCF= 13 Eeigen=-10233.1992873494928 (Hartree) NormRD= 4.2791005180741 SCF= 14 Eeigen=-10233.1933514059401 (Hartree) NormRD= 1.5168953427965 SCF= 15 Eeigen=-10233.1251322038679 (Hartree) NormRD= 0.5387303450484 SCF= 16 Eeigen=-10233.0508794935067 (Hartree) NormRD= 0.1915984564358 SCF= 17 Eeigen=-10232.9887397081911 (Hartree) NormRD= 0.0682112975488 SCF= 18 Eeigen=-10232.9427017816652 (Hartree) NormRD= 0.0243019066967 SCF= 19 Eeigen=-10232.9107704486105 (Hartree) NormRD= 0.0086626526783 SCF= 20 Eeigen=-10232.8896317413164 (Hartree) NormRD= 0.0030889768825 SCF= 21 Eeigen=-10232.8757696113644 (Hartree) NormRD= 0.0011017351060 SCF= 22 Eeigen=-10232.8669717424145 (Hartree) NormRD= 0.0003930072243 SCF= 23 Eeigen=-10232.8614577236785 (Hartree) NormRD= 0.0001402022079 SCF= 24 Eeigen=-10232.8580448602279 (Hartree) NormRD= 0.0000500171436 SCF= 25 Eeigen=-10232.8559524054835 (Hartree) NormRD= 0.0000178433843 SCF= 26 Eeigen=-10232.8546796702358 (Hartree) NormRD= 0.0000063653022 SCF= 27 Eeigen=-10232.8539106814915 (Hartree) NormRD= 0.0000022705800 SCF= 28 Eeigen=-10232.8534487236630 (Hartree) NormRD= 0.0000008098892 SCF= 29 Eeigen=-10232.8531726073779 (Hartree) NormRD= 0.0000002888566 SCF= 30 Eeigen=-10232.8530083138066 (Hartree) NormRD= 0.0000001030161 SCF= 31 Eeigen=-10232.8529109580140 (Hartree) NormRD= 0.0000000367361 SCF= 32 Eeigen=-10232.8528534875750 (Hartree) NormRD= 0.0000000130993 SCF= 33 Eeigen=-10232.8528196844200 (Hartree) NormRD= 0.0000000046705 SCF= 34 Eeigen=-10232.8527998710852 (Hartree) NormRD= 0.0000000016651 SCF= 35 Eeigen=-10232.8527882973376 (Hartree) NormRD= 0.0000000005936 SCF= 36 Eeigen=-10232.8527815596426 (Hartree) NormRD= 0.0000000002116 SCF= 37 Eeigen=-10232.8527792393597 (Hartree) NormRD= 0.0000000001225 SCF= 38 Eeigen=-10232.8527788713654 (Hartree) NormRD= 0.0000000001104 SCF= 39 Eeigen=-10232.8527788286938 (Hartree) NormRD= 0.0000000001090 SCF= 40 Eeigen=-10232.8527788218271 (Hartree) NormRD= 0.0000000001088 SCF= 41 Eeigen=-10232.8527788149077 (Hartree) NormRD= 0.0000000001086 SCF= 42 Eeigen=-10232.8527788080537 (Hartree) NormRD= 0.0000000001084 SCF= 43 Eeigen=-10232.8527788011979 (Hartree) NormRD= 0.0000000001082 SCF= 44 Eeigen=-10232.8527787943149 (Hartree) NormRD= 0.0000000001079 SCF= 45 Eeigen=-10232.8527787874991 (Hartree) NormRD= 0.0000000001077 SCF= 46 Eeigen=-10232.8527787806288 (Hartree) NormRD= 0.0000000001075 SCF= 47 Eeigen=-10232.8527787738185 (Hartree) NormRD= 0.0000000001073 SCF= 48 Eeigen=-10232.8527787669591 (Hartree) NormRD= 0.0000000001071 SCF= 49 Eeigen=-10232.8527787601179 (Hartree) NormRD= 0.0000000001069 SCF= 50 Eeigen=-10232.8527787532948 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2613.6839383200431 n= 2 l= 0 -453.7308184730007 n= 2 l= 1 -398.2251473624520 n= 3 l= 0 -105.0276408118129 n= 3 l= 1 -88.6505257479820 n= 3 l= 2 -69.0659127585635 n= 4 l= 0 -21.8552713160216 n= 4 l= 1 -16.4602189021215 n= 4 l= 2 -9.4006198402439 n= 4 l= 3 -1.5291946875899 n= 5 l= 0 -3.1088006609029 n= 5 l= 1 -1.7443043864465 n= 5 l= 2 -0.2074261680556 n= 6 l= 0 -0.2237393705564 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -10232.8527787532948 Ekin = 18416.1048166150540 EHart = 6526.8725427523950 Exc = -321.6534912124712 Eec = -41275.7275480966564 Etot = Ekin + EHart + Exc + Eec Etot = -16654.4036799416790 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -3.10741466636910 l mu 0 1 -0.23380362309284 l mu 0 2 0.04154094865697 l mu 0 3 0.26624228524271 l mu 0 4 0.60574832145628 l mu 1 0 -1.74097108033375 l mu 1 1 -0.05486363025160 l mu 1 2 0.11633578883796 l mu 1 3 0.36978978063301 l mu 1 4 0.73054897576335 l mu 2 0 -0.20598363986462 l mu 2 1 0.08506427220836 l mu 2 2 0.27925740068113 l mu 2 3 0.58170231873322 l mu 2 4 0.98357089652258 l mu 3 0 -1.50075224083139 l mu 3 1 0.15523529424364 l mu 3 2 0.35423810503990 l mu 3 3 0.63690742805583 l mu 3 4 1.00845040472755 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5