*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Tm9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 69 max.ocupied.N 6 total.electron 69.0000 valence.electron 23.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.398 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 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 1.60000 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 9.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 3.00000 num.of.partition 5000 matching.point.ratio 0.70000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-9879.4343581458197 (Hartree) NormRD=126617.4249143557681 SCF= 2 Eeigen=-9136.5346106643883 (Hartree) NormRD=117517.1889485003921 SCF= 3 Eeigen=-9133.3273080254403 (Hartree) NormRD=114051.0025401633611 SCF= 4 Eeigen=-9341.6787538577992 (Hartree) NormRD=38254.6595814971661 SCF= 5 Eeigen=-8556.8991280803129 (Hartree) NormRD=12058.4392331476611 SCF= 6 Eeigen=-8353.9086702080531 (Hartree) NormRD=4076.8273860788709 SCF= 7 Eeigen=-8319.2601371017627 (Hartree) NormRD=1384.6234441941442 SCF= 8 Eeigen=-8316.6186204587339 (Hartree) NormRD=474.8371393315642 SCF= 9 Eeigen=-8311.8622975909257 (Hartree) NormRD=164.4954425254393 SCF= 10 Eeigen=-8310.8805581703873 (Hartree) NormRD= 57.3905013004571 SCF= 11 Eeigen=-8308.8493015895128 (Hartree) NormRD= 20.1277239003220 SCF= 12 Eeigen=-8308.6247170863717 (Hartree) NormRD= 7.0869924982151 SCF= 13 Eeigen=-8307.6328522368403 (Hartree) NormRD= 2.5019276165175 SCF= 14 Eeigen=-8307.7318356011256 (Hartree) NormRD= 0.8856176718388 SCF= 15 Eeigen=-8307.2034927173863 (Hartree) NormRD= 0.3137436362682 SCF= 16 Eeigen=-8307.3793714675812 (Hartree) NormRD= 0.1114573848291 SCF= 17 Eeigen=-8307.0701696975939 (Hartree) NormRD= 0.0395643089285 SCF= 18 Eeigen=-8307.2342521065784 (Hartree) NormRD= 0.0141006621806 SCF= 19 Eeigen=-8307.0391474416683 (Hartree) NormRD= 0.0050110792931 SCF= 20 Eeigen=-8307.1695971688987 (Hartree) NormRD= 0.0017945224593 SCF= 21 Eeigen=-8307.0400972140669 (Hartree) NormRD= 0.0006389876131 SCF= 22 Eeigen=-8307.1374648492074 (Hartree) NormRD= 0.0002314744971 SCF= 23 Eeigen=-8307.0488733380607 (Hartree) NormRD= 0.0000831938553 SCF= 24 Eeigen=-8307.1195033232543 (Hartree) NormRD= 0.0000311839767 SCF= 25 Eeigen=-8307.0578851311275 (Hartree) NormRD= 0.0000116718347 SCF= 26 Eeigen=-8307.1084327163062 (Hartree) NormRD= 0.0000048263375 SCF= 27 Eeigen=-8307.0652068631571 (Hartree) NormRD= 0.0000020516022 SCF= 28 Eeigen=-8307.1011518000014 (Hartree) NormRD= 0.0000010373264 SCF= 29 Eeigen=-8307.0707027085118 (Hartree) NormRD= 0.0000005492473 SCF= 30 Eeigen=-8307.0961860045500 (Hartree) NormRD= 0.0000003393828 SCF= 31 Eeigen=-8307.0749298469764 (Hartree) NormRD= 0.0000002107449 SCF= 32 Eeigen=-8307.0928103871338 (Hartree) NormRD= 0.0000001454965 SCF= 33 Eeigen=-8307.0777519003477 (Hartree) NormRD= 0.0000000987169 SCF= 34 Eeigen=-8307.0904067366664 (Hartree) NormRD= 0.0000000697240 SCF= 35 Eeigen=-8307.0797461552502 (Hartree) NormRD= 0.0000000481836 SCF= 36 Eeigen=-8307.0885435098844 (Hartree) NormRD= 0.0000000332318 SCF= 37 Eeigen=-8307.0811022826492 (Hartree) NormRD= 0.0000000236210 SCF= 38 Eeigen=-8307.0873471669474 (Hartree) NormRD= 0.0000000167191 SCF= 39 Eeigen=-8307.0820827326697 (Hartree) NormRD= 0.0000000117923 SCF= 40 Eeigen=-8307.0865014852225 (Hartree) NormRD= 0.0000000083474 SCF= 41 Eeigen=-8307.0827823002564 (Hartree) NormRD= 0.0000000058973 SCF= 42 Eeigen=-8307.0859095369015 (Hartree) NormRD= 0.0000000041876 SCF= 43 Eeigen=-8307.0832729568119 (Hartree) NormRD= 0.0000000029647 SCF= 44 Eeigen=-8307.0854893515771 (Hartree) NormRD= 0.0000000020977 SCF= 45 Eeigen=-8307.0836244791935 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2166.4526017923927 n= 2 l= 0 -365.9200447130039 n= 2 l= 1 -324.4113113737811 n= 3 l= 0 -82.2134982132486 n= 3 l= 1 -69.6666370688912 n= 3 l= 2 -53.4462479805803 n= 4 l= 0 -16.1476409867181 n= 4 l= 1 -12.0136751933869 n= 4 l= 2 -6.3219115167630 n= 4 l= 3 -0.0950800941541 n= 5 l= 0 -1.9469096590074 n= 5 l= 1 -0.9960818536178 n= 6 l= 0 -0.1391823074773 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8307.0836244791935 Ekin = 14742.8198691445032 EHart = 5329.7614940894664 Exc = -277.4197402378613 Eec = -33341.2443358860837 Etot = Ekin + EHart + Exc + Eec Etot = -13546.0827128899746 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.94583718150614 l mu 0 1 -0.14301348946460 l mu 0 2 0.13721051850772 l mu 0 3 0.54225876339999 l mu 0 4 1.10850854764162 l mu 1 0 -0.99406093250091 l mu 1 1 -0.01983267653910 l mu 1 2 0.25786804747921 l mu 1 3 0.70105312932767 l mu 1 4 1.30241201109741 l mu 2 0 -0.02467752798387 l mu 2 1 0.16910334869959 l mu 2 2 0.51055964412722 l mu 2 3 1.00600325841205 l mu 2 4 1.64792135709901 l mu 3 0 -0.07899636137327 l mu 3 1 0.20159969333024 l mu 3 2 0.51791604975098 l mu 3 3 0.97091627085319 l mu 3 4 1.57092973965923 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5