*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Re6.0 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 2.079 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 6.00000 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=-12990.1543809942923 (Hartree) NormRD=182768.0414274799987 SCF= 2 Eeigen=-11236.7719917799586 (Hartree) NormRD=176022.1280848246533 SCF= 3 Eeigen=-11169.1223884276296 (Hartree) NormRD=162410.0985817489272 SCF= 4 Eeigen=-11132.7253588113490 (Hartree) NormRD=64971.2190694168967 SCF= 5 Eeigen=-10814.3792726468037 (Hartree) NormRD=20677.1943450933504 SCF= 6 Eeigen=-10419.5710126051163 (Hartree) NormRD=7195.4171821742375 SCF= 7 Eeigen=-10256.3762101442207 (Hartree) NormRD=2347.8579384147538 SCF= 8 Eeigen=-10227.9137407292619 (Hartree) NormRD=807.5144664210792 SCF= 9 Eeigen=-10228.4514490467354 (Hartree) NormRD=279.7029716525595 SCF= 10 Eeigen=-10229.6642590301108 (Hartree) NormRD= 97.6056715019961 SCF= 11 Eeigen=-10230.2202994866384 (Hartree) NormRD= 34.2555876282116 SCF= 12 Eeigen=-10230.1883956145430 (Hartree) NormRD= 12.0750426621859 SCF= 13 Eeigen=-10229.9101388773088 (Hartree) NormRD= 4.2702865929832 SCF= 14 Eeigen=-10229.5939034604580 (Hartree) NormRD= 1.5141531078785 SCF= 15 Eeigen=-10229.3245759925830 (Hartree) NormRD= 0.5378143714284 SCF= 16 Eeigen=-10229.1215296263708 (Hartree) NormRD= 0.1912909315708 SCF= 17 Eeigen=-10228.9786701957564 (Hartree) NormRD= 0.0681074182777 SCF= 18 Eeigen=-10228.8824423808855 (Hartree) NormRD= 0.0242887702292 SCF= 19 Eeigen=-10228.8195363449067 (Hartree) NormRD= 0.0086582887175 SCF= 20 Eeigen=-10228.7790409827649 (Hartree) NormRD= 0.0030875172950 SCF= 21 Eeigen=-10228.7533902845080 (Hartree) NormRD= 0.0011012471636 SCF= 22 Eeigen=-10228.7373379854671 (Hartree) NormRD= 0.0003928420092 SCF= 23 Eeigen=-10228.7273542472030 (Hartree) NormRD= 0.0001401454255 SCF= 24 Eeigen=-10228.7212161004609 (Hartree) NormRD= 0.0000499973755 SCF= 25 Eeigen=-10228.7174556170921 (Hartree) NormRD= 0.0000178362118 SCF= 26 Eeigen=-10228.7151701362400 (Hartree) NormRD= 0.0000063627114 SCF= 27 Eeigen=-10228.7137796522038 (Hartree) NormRD= 0.0000022696196 SCF= 28 Eeigen=-10228.7129384422024 (Hartree) NormRD= 0.0000008095264 SCF= 29 Eeigen=-10228.7124307975209 (Hartree) NormRD= 0.0000002887392 SCF= 30 Eeigen=-10228.7121411827538 (Hartree) NormRD= 0.0000001029729 SCF= 31 Eeigen=-10228.7119354621991 (Hartree) NormRD= 0.0000000367143 SCF= 32 Eeigen=-10228.7118248805236 (Hartree) NormRD= 0.0000000130910 SCF= 33 Eeigen=-10228.7117576183100 (Hartree) NormRD= 0.0000000046647 SCF= 34 Eeigen=-10228.7117242096283 (Hartree) NormRD= 0.0000000016631 SCF= 35 Eeigen=-10228.7117014706564 (Hartree) NormRD= 0.0000000005928 SCF= 36 Eeigen=-10228.7116881178699 (Hartree) NormRD= 0.0000000002113 SCF= 37 Eeigen=-10228.7116833692307 (Hartree) NormRD= 0.0000000001224 SCF= 38 Eeigen=-10228.7116826064848 (Hartree) NormRD= 0.0000000001104 SCF= 39 Eeigen=-10228.7116825178800 (Hartree) NormRD= 0.0000000001090 SCF= 40 Eeigen=-10228.7116825034936 (Hartree) NormRD= 0.0000000001088 SCF= 41 Eeigen=-10228.7116824891473 (Hartree) NormRD= 0.0000000001086 SCF= 42 Eeigen=-10228.7116824748173 (Hartree) NormRD= 0.0000000001083 SCF= 43 Eeigen=-10228.7116824605237 (Hartree) NormRD= 0.0000000001081 SCF= 44 Eeigen=-10228.7116824461518 (Hartree) NormRD= 0.0000000001079 SCF= 45 Eeigen=-10228.7116824319346 (Hartree) NormRD= 0.0000000001077 SCF= 46 Eeigen=-10228.7116824176646 (Hartree) NormRD= 0.0000000001075 SCF= 47 Eeigen=-10228.7116824033728 (Hartree) NormRD= 0.0000000001072 SCF= 48 Eeigen=-10228.7116823891338 (Hartree) NormRD= 0.0000000001070 SCF= 49 Eeigen=-10228.7116823748747 (Hartree) NormRD= 0.0000000001068 SCF= 50 Eeigen=-10228.7116823606812 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2613.5628329721339 n= 2 l= 0 -453.6597886727020 n= 2 l= 1 -398.1597557525183 n= 3 l= 0 -104.9725752570366 n= 3 l= 1 -88.5898381721929 n= 3 l= 2 -69.0144294964411 n= 4 l= 0 -21.8036962434858 n= 4 l= 1 -16.4057079013735 n= 4 l= 2 -9.3476030300471 n= 4 l= 3 -1.4794825584299 n= 5 l= 0 -3.0585025151537 n= 5 l= 1 -1.6942770043232 n= 5 l= 2 -0.1627316689775 n= 6 l= 0 -0.1763393147089 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -10228.7116823606812 Ekin = 18416.7936704843596 EHart = 6530.2880980188384 Exc = -321.7086177782222 Eec = -41279.0350752536324 Etot = Ekin + EHart + Exc + Eec Etot = -16653.6619245286565 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -3.05718139402018 l mu 0 1 -0.18762672286828 l mu 0 2 0.45622166376917 l mu 0 3 1.45206943189645 l mu 0 4 2.79409428410202 l mu 1 0 -1.69110399894591 l mu 1 1 0.03811718546276 l mu 1 2 0.70335636767603 l mu 1 3 1.75168235877651 l mu 1 4 3.13061669278196 l mu 2 0 -0.16129754580942 l mu 2 1 0.38920187423882 l mu 2 2 1.20961294258731 l mu 2 3 2.38696421300396 l mu 2 4 3.89825480108256 l mu 3 0 -1.45235467944995 l mu 3 1 0.48076089207749 l mu 3 2 1.18597645794445 l mu 3 3 2.25848845539564 l mu 3 4 3.72375162793195 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5