*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Eu9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 63 max.ocupied.N 6 total.electron 63.0000 valence.electron 17.0000 <<< 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 3.90000 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 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-7356.0762560188705 (Hartree) NormRD=76469.3919586429984 SCF= 2 Eeigen=-7296.3411128635389 (Hartree) NormRD=77587.6793816173158 SCF= 3 Eeigen=-7297.2129947426183 (Hartree) NormRD=77422.7554210425005 SCF= 4 Eeigen=-7553.4834516895498 (Hartree) NormRD=26319.3233224418036 SCF= 5 Eeigen=-7608.3049678902689 (Hartree) NormRD=8474.4310989524420 SCF= 6 Eeigen=-7158.4668670706615 (Hartree) NormRD=2931.2769925248604 SCF= 7 Eeigen=-6705.5695297693610 (Hartree) NormRD=949.6971217224384 SCF= 8 Eeigen=-6778.9821837677300 (Hartree) NormRD=326.2666984388622 SCF= 9 Eeigen=-6710.2984272718877 (Hartree) NormRD=115.1621490407095 SCF= 10 Eeigen=-6703.2347465360508 (Hartree) NormRD= 40.4086884507938 SCF= 11 Eeigen=-6694.1145521127864 (Hartree) NormRD= 14.2450748955197 SCF= 12 Eeigen=-6691.4708531542447 (Hartree) NormRD= 5.0187787860350 SCF= 13 Eeigen=-6689.2206300771404 (Hartree) NormRD= 1.7716802632010 SCF= 14 Eeigen=-6688.4080055845279 (Hartree) NormRD= 0.6255421503580 SCF= 15 Eeigen=-6687.8033647402826 (Hartree) NormRD= 0.2211439935050 SCF= 16 Eeigen=-6687.5578729807075 (Hartree) NormRD= 0.0782125661629 SCF= 17 Eeigen=-6687.3904080591765 (Hartree) NormRD= 0.0276862202684 SCF= 18 Eeigen=-6687.3155538128249 (Hartree) NormRD= 0.0098067335442 SCF= 19 Eeigen=-6687.2669706050056 (Hartree) NormRD= 0.0034755068971 SCF= 20 Eeigen=-6687.2439416829257 (Hartree) NormRD= 0.0012322832715 SCF= 21 Eeigen=-6687.2296897675715 (Hartree) NormRD= 0.0004371582323 SCF= 22 Eeigen=-6687.2225659202604 (Hartree) NormRD= 0.0001551479079 SCF= 23 Eeigen=-6687.2182984116998 (Hartree) NormRD= 0.0000550858904 SCF= 24 Eeigen=-6687.2160843837428 (Hartree) NormRD= 0.0000195653532 SCF= 25 Eeigen=-6687.2147880990742 (Hartree) NormRD= 0.0000069515450 SCF= 26 Eeigen=-6687.2141002499156 (Hartree) NormRD= 0.0000024705812 SCF= 27 Eeigen=-6687.2137050012898 (Hartree) NormRD= 0.0000008782732 SCF= 28 Eeigen=-6687.2134929591957 (Hartree) NormRD= 0.0000003122969 SCF= 29 Eeigen=-6687.2133697770132 (Hartree) NormRD= 0.0000001110608 SCF= 30 Eeigen=-6687.2133085077630 (Hartree) NormRD= 0.0000000395046 SCF= 31 Eeigen=-6687.2132725234942 (Hartree) NormRD= 0.0000000140539 SCF= 32 Eeigen=-6687.2132543818716 (Hartree) NormRD= 0.0000000050003 SCF= 33 Eeigen=-6687.2132441994354 (Hartree) NormRD= 0.0000000017793 SCF= 34 Eeigen=-6687.2132391384694 (Hartree) NormRD= 0.0000000006332 SCF= 35 Eeigen=-6687.2132364539884 (Hartree) NormRD= 0.0000000002253 SCF= 36 Eeigen=-6687.2132356524726 (Hartree) NormRD= 0.0000000001249 SCF= 37 Eeigen=-6687.2132355313097 (Hartree) NormRD= 0.0000000001110 SCF= 38 Eeigen=-6687.2132355173790 (Hartree) NormRD= 0.0000000001094 SCF= 39 Eeigen=-6687.2132355154727 (Hartree) NormRD= 0.0000000001091 SCF= 40 Eeigen=-6687.2132355135536 (Hartree) NormRD= 0.0000000001089 SCF= 41 Eeigen=-6687.2132355116046 (Hartree) NormRD= 0.0000000001087 SCF= 42 Eeigen=-6687.2132355096946 (Hartree) NormRD= 0.0000000001085 SCF= 43 Eeigen=-6687.2132355077738 (Hartree) NormRD= 0.0000000001083 SCF= 44 Eeigen=-6687.2132355058475 (Hartree) NormRD= 0.0000000001080 SCF= 45 Eeigen=-6687.2132355039239 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1769.8420583912971 n= 2 l= 0 -290.9042924415264 n= 2 l= 1 -259.9623465766369 n= 3 l= 0 -63.9855321050719 n= 3 l= 1 -54.3879270266461 n= 3 l= 2 -41.0426046587637 n= 4 l= 0 -12.6625244851993 n= 4 l= 1 -9.5010810365822 n= 4 l= 2 -4.9585758478410 n= 4 l= 3 -0.0804549817157 n= 5 l= 0 -1.6259904686901 n= 5 l= 1 -0.8728701804649 n= 6 l= 0 -0.1260504301577 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6687.2132355039239 Ekin = 11621.6158440687159 EHart = 4221.4311126842895 Exc = -235.1765013989579 Eec = -26439.6335425783218 Etot = Ekin + EHart + Exc + Eec Etot = -10831.7630872242735 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.62435503225386 l mu 0 1 -0.12705267877406 l mu 0 2 0.15718038369163 l mu 0 3 0.58195975040952 l mu 0 4 1.17102152947516 l mu 1 0 -0.87092727931392 l mu 1 1 -0.01805180149993 l mu 1 2 0.27103718178519 l mu 1 3 0.72803159051995 l mu 1 4 1.34342425163634 l mu 2 0 -0.05138780296501 l mu 2 1 0.15945590323695 l mu 2 2 0.51063462213870 l mu 2 3 1.01707039181663 l mu 2 4 1.67044619644809 l mu 3 0 -0.06763266180236 l mu 3 1 0.19290641416178 l mu 3 2 0.50582720826937 l mu 3 3 0.95467305760577 l mu 3 4 1.55109555897287 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5