*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Tb9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 65 max.ocupied.N 6 total.electron 65.0000 valence.electron 19.0000 <<< 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=-8049.7993202255147 (Hartree) NormRD=91686.8903369892651 SCF= 2 Eeigen=-7879.7056165682925 (Hartree) NormRD=89422.8373872837401 SCF= 3 Eeigen=-7868.6259511732769 (Hartree) NormRD=81910.2347345605231 SCF= 4 Eeigen=-7751.3066467907756 (Hartree) NormRD=27552.4540644073168 SCF= 5 Eeigen=-7597.1631880303830 (Hartree) NormRD=8551.7655476830714 SCF= 6 Eeigen=-7292.3979572728203 (Hartree) NormRD=2915.3160192832115 SCF= 7 Eeigen=-7210.4517676025025 (Hartree) NormRD=994.2747713131370 SCF= 8 Eeigen=-7207.1982835243707 (Hartree) NormRD=340.2446276124012 SCF= 9 Eeigen=-7208.5917015828063 (Hartree) NormRD=117.5918881151930 SCF= 10 Eeigen=-7207.8832660450162 (Hartree) NormRD= 40.9843555900878 SCF= 11 Eeigen=-7207.4756256900955 (Hartree) NormRD= 14.3660192583181 SCF= 12 Eeigen=-7206.8469829742398 (Hartree) NormRD= 5.0568384523929 SCF= 13 Eeigen=-7206.5059652442415 (Hartree) NormRD= 1.7850880200845 SCF= 14 Eeigen=-7206.2052063207329 (Hartree) NormRD= 0.6315332317120 SCF= 15 Eeigen=-7206.0494531405539 (Hartree) NormRD= 0.2237962419910 SCF= 16 Eeigen=-7205.9304383107865 (Hartree) NormRD= 0.0794057877508 SCF= 17 Eeigen=-7205.8693861499078 (Hartree) NormRD= 0.0282023907053 SCF= 18 Eeigen=-7205.8256851219285 (Hartree) NormRD= 0.0100239675362 SCF= 19 Eeigen=-7205.8035687965903 (Hartree) NormRD= 0.0035650644516 SCF= 20 Eeigen=-7205.7883773912026 (Hartree) NormRD= 0.0012684707078 SCF= 21 Eeigen=-7205.7806533852727 (Hartree) NormRD= 0.0004515073500 SCF= 22 Eeigen=-7205.7754898329949 (Hartree) NormRD= 0.0001607485102 SCF= 23 Eeigen=-7205.7727662860016 (Hartree) NormRD= 0.0000572453442 SCF= 24 Eeigen=-7205.7711303102906 (Hartree) NormRD= 0.0000203890183 SCF= 25 Eeigen=-7205.7702479312002 (Hartree) NormRD= 0.0000072628911 SCF= 26 Eeigen=-7205.7697250132178 (Hartree) NormRD= 0.0000025873325 SCF= 27 Eeigen=-7205.7694485173542 (Hartree) NormRD= 0.0000009217772 SCF= 28 Eeigen=-7205.7692870098617 (Hartree) NormRD= 0.0000003284623 SCF= 29 Eeigen=-7205.7693450077832 (Hartree) NormRD= 0.0000001170726 SCF= 30 Eeigen=-7205.7692320611322 (Hartree) NormRD= 0.0000000416912 SCF= 31 Eeigen=-7205.7691103351035 (Hartree) NormRD= 0.0000000148452 SCF= 32 Eeigen=-7205.7691423731849 (Hartree) NormRD= 0.0000000052921 SCF= 33 Eeigen=-7205.7691044044013 (Hartree) NormRD= 0.0000000018837 SCF= 34 Eeigen=-7205.7691170825892 (Hartree) NormRD= 0.0000000006715 SCF= 35 Eeigen=-7205.7691055254545 (Hartree) NormRD= 0.0000000002390 SCF= 36 Eeigen=-7205.7691088783449 (Hartree) NormRD= 0.0000000001271 SCF= 37 Eeigen=-7205.7691087713320 (Hartree) NormRD= 0.0000000001112 SCF= 38 Eeigen=-7205.7691087605062 (Hartree) NormRD= 0.0000000001094 SCF= 39 Eeigen=-7205.7691087592384 (Hartree) NormRD= 0.0000000001092 SCF= 40 Eeigen=-7205.7691087579387 (Hartree) NormRD= 0.0000000001090 SCF= 41 Eeigen=-7205.7691087566518 (Hartree) NormRD= 0.0000000001087 SCF= 42 Eeigen=-7205.7691087553867 (Hartree) NormRD= 0.0000000001085 SCF= 43 Eeigen=-7205.7691087540825 (Hartree) NormRD= 0.0000000001083 SCF= 44 Eeigen=-7205.7691087528174 (Hartree) NormRD= 0.0000000001081 SCF= 45 Eeigen=-7205.7691087515313 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1896.7930031041265 n= 2 l= 0 -314.7412560078785 n= 2 l= 1 -280.6045091435680 n= 3 l= 0 -69.7800652701941 n= 3 l= 1 -59.2822265617672 n= 3 l= 2 -45.0266091277149 n= 4 l= 0 -13.7778872393610 n= 4 l= 1 -10.3156629111346 n= 4 l= 2 -5.4066779679365 n= 4 l= 3 -0.0921955289899 n= 5 l= 0 -1.7301071608125 n= 5 l= 1 -0.9144185162147 n= 6 l= 0 -0.1304688366287 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -7205.7691087515313 Ekin = 12604.7922248993509 EHart = 4569.7203183877082 Exc = -248.7594687208696 Eec = -28619.8983453598521 Etot = Ekin + EHart + Exc + Eec Etot = -11694.1452707936623 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.72868317532837 l mu 0 1 -0.13210392175148 l mu 0 2 0.15032597030586 l mu 0 3 0.56845555865109 l mu 0 4 1.15001259567340 l mu 1 0 -0.91256357046309 l mu 1 1 -0.01892214420522 l mu 1 2 0.26590892138107 l mu 1 3 0.71759091096378 l mu 1 4 1.32719775840454 l mu 2 0 -0.04259782351940 l mu 2 1 0.16220938394951 l mu 2 2 0.50976995883395 l mu 2 3 1.01177086562739 l mu 2 4 1.65968025795409 l mu 3 0 -0.07775550688454 l mu 3 1 0.19578900813439 l mu 3 2 0.50968940621652 l mu 3 3 0.95972428362406 l mu 3 4 1.55712150535662 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5