*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ac7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 89 max.ocupied.N 7 total.electron 89.0000 valence.electron 21.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.197 grid.num 14000 grid.num.output 2000 <<< SCF >>> scf.maxIter 65 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.30000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 6 Blochl.projector.num 2 local.type Polynomial local.part.vps 6 local.cutoff 1.50000 local.origin.ratio 2.70000 log.deri.RadF.calc ON log.deri.MinE -3.80000 log.deri.MaxE 2.30000 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 4 num.pao 5 radial.cutoff.pao 7.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 4000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-21835.4304346042154 (Hartree) NormRD=388719.0100149252103 SCF= 2 Eeigen=-17781.7886367973697 (Hartree) NormRD=401758.2739503381308 SCF= 3 Eeigen=-16833.3068557391052 (Hartree) NormRD=370661.8983302009874 SCF= 4 Eeigen=-16845.2873180532697 (Hartree) NormRD=360727.8699944921536 SCF= 5 Eeigen=-17330.0017173218657 (Hartree) NormRD=168218.8268467280141 SCF= 6 Eeigen=-16765.3225428902333 (Hartree) NormRD=77613.1770343768439 SCF= 7 Eeigen=-16412.3791945283301 (Hartree) NormRD=36398.9470988558169 SCF= 8 Eeigen=-16156.6956087757935 (Hartree) NormRD=17210.7978467920257 SCF= 9 Eeigen=-16025.2631911305980 (Hartree) NormRD=8150.9184518194397 SCF= 10 Eeigen=-15963.9953210564781 (Hartree) NormRD=3867.6008088693952 SCF= 11 Eeigen=-15939.0249972465681 (Hartree) NormRD=1839.1978866357347 SCF= 12 Eeigen=-15931.0503530388123 (Hartree) NormRD=876.7242232629761 SCF= 13 Eeigen=-15930.0470503845918 (Hartree) NormRD=418.9642819809687 SCF= 14 Eeigen=-15931.3173234195601 (Hartree) NormRD=200.7057785774496 SCF= 15 Eeigen=-15932.9355811108362 (Hartree) NormRD= 96.3729995217059 SCF= 16 Eeigen=-15934.2636687234644 (Hartree) NormRD= 46.3740231819792 SCF= 17 Eeigen=-15935.1907535271275 (Hartree) NormRD= 22.3587451529823 SCF= 18 Eeigen=-15935.7799876495574 (Hartree) NormRD= 10.7980128935917 SCF= 19 Eeigen=-15936.1280593814936 (Hartree) NormRD= 5.2227053665565 SCF= 20 Eeigen=-15936.3196907827696 (Hartree) NormRD= 2.5293569483560 SCF= 21 Eeigen=-15936.4153900182064 (Hartree) NormRD= 1.2266010610545 SCF= 22 Eeigen=-15936.4555695405161 (Hartree) NormRD= 0.5953998616407 SCF= 23 Eeigen=-15936.4656628049215 (Hartree) NormRD= 0.2892058230620 SCF= 24 Eeigen=-15936.4607511779541 (Hartree) NormRD= 0.1405722270004 SCF= 25 Eeigen=-15936.4492568998503 (Hartree) NormRD= 0.0683678565328 SCF= 26 Eeigen=-15936.4359436879622 (Hartree) NormRD= 0.0332677198530 SCF= 27 Eeigen=-15936.4232655214328 (Hartree) NormRD= 0.0161948241247 SCF= 28 Eeigen=-15936.4121473045252 (Hartree) NormRD= 0.0078864263112 SCF= 29 Eeigen=-15936.4029145047043 (Hartree) NormRD= 0.0038415597023 SCF= 30 Eeigen=-15936.3955198398071 (Hartree) NormRD= 0.0018716938739 SCF= 31 Eeigen=-15936.3897410071495 (Hartree) NormRD= 0.0009120978320 SCF= 32 Eeigen=-15936.3853084162729 (Hartree) NormRD= 0.0004445389848 SCF= 33 Eeigen=-15936.3819570470259 (Hartree) NormRD= 0.0002166831034 SCF= 34 Eeigen=-15936.3794517128172 (Hartree) NormRD= 0.0001056268059 SCF= 35 Eeigen=-15936.3775960940566 (Hartree) NormRD= 0.0000514927623 SCF= 36 Eeigen=-15936.3762321960385 (Hartree) NormRD= 0.0000251033633 SCF= 37 Eeigen=-15936.3752361658080 (Hartree) NormRD= 0.0000122383668 SCF= 38 Eeigen=-15936.3745127770908 (Hartree) NormRD= 0.0000059664261 SCF= 39 Eeigen=-15936.3739898924723 (Hartree) NormRD= 0.0000029086993 SCF= 40 Eeigen=-15936.3736135019662 (Hartree) NormRD= 0.0000014179882 SCF= 41 Eeigen=-15936.3733435499744 (Hartree) NormRD= 0.0000006912447 SCF= 42 Eeigen=-15936.3731505646119 (Hartree) NormRD= 0.0000003369564 SCF= 43 Eeigen=-15936.3730129997421 (Hartree) NormRD= 0.0000001642462 SCF= 44 Eeigen=-15936.3729151959469 (Hartree) NormRD= 0.0000000800562 SCF= 45 Eeigen=-15936.3728458254809 (Hartree) NormRD= 0.0000000390186 SCF= 46 Eeigen=-15936.3727967267496 (Hartree) NormRD= 0.0000000190162 SCF= 47 Eeigen=-15936.3727620457030 (Hartree) NormRD= 0.0000000092672 SCF= 48 Eeigen=-15936.3727375925519 (Hartree) NormRD= 0.0000000045160 SCF= 49 Eeigen=-15936.3727203802719 (Hartree) NormRD= 0.0000000022005 SCF= 50 Eeigen=-15936.3727082834303 (Hartree) NormRD= 0.0000000010722 SCF= 51 Eeigen=-15936.3726997940321 (Hartree) NormRD= 0.0000000005224 SCF= 52 Eeigen=-15936.3726938451455 (Hartree) NormRD= 0.0000000002545 SCF= 53 Eeigen=-15936.3726916700962 (Hartree) NormRD= 0.0000000001805 SCF= 54 Eeigen=-15936.3726912030779 (Hartree) NormRD= 0.0000000001663 SCF= 55 Eeigen=-15936.3726911224658 (Hartree) NormRD= 0.0000000001639 SCF= 56 Eeigen=-15936.3726911091089 (Hartree) NormRD= 0.0000000001635 SCF= 57 Eeigen=-15936.3726910980040 (Hartree) NormRD= 0.0000000001632 SCF= 58 Eeigen=-15936.3726910868681 (Hartree) NormRD= 0.0000000001629 SCF= 59 Eeigen=-15936.3726910757177 (Hartree) NormRD= 0.0000000001625 SCF= 60 Eeigen=-15936.3726910646328 (Hartree) NormRD= 0.0000000001622 SCF= 61 Eeigen=-15936.3726910535097 (Hartree) NormRD= 0.0000000001619 SCF= 62 Eeigen=-15936.3726910427395 (Hartree) NormRD= 0.0000000001616 SCF= 63 Eeigen=-15936.3726910311834 (Hartree) NormRD= 0.0000000001612 SCF= 64 Eeigen=-15936.3726910203277 (Hartree) NormRD= 0.0000000001609 SCF= 65 Eeigen=-15936.3726910095611 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3828.3356899495757 n= 2 l= 0 -708.8592499930908 n= 2 l= 1 -609.6530834618052 n= 3 l= 0 -176.9373901735883 n= 3 l= 1 -148.6132981449832 n= 3 l= 2 -118.6969000020294 n= 4 l= 0 -43.7993286786145 n= 4 l= 1 -34.3361722074880 n= 4 l= 2 -23.1099945406384 n= 4 l= 3 -10.9736219463289 n= 5 l= 0 -9.3245397198507 n= 5 l= 1 -6.4009114672846 n= 5 l= 2 -2.9039249996744 n= 6 l= 0 -1.3850877873539 n= 6 l= 1 -0.6908157628651 n= 6 l= 2 -0.0310386236584 n= 7 l= 0 -0.0772454215846 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -15936.3726910095611 Ekin = 28931.0555290666744 EHart = 9655.1597632959165 Exc = -431.6699153303803 Eec = -63604.5009969058519 Etot = Ekin + EHart + Exc + Eec Etot = -25449.9556198736427 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.38381430602703 l mu 0 1 -0.07889176039114 l mu 0 2 0.45391107957144 l mu 0 3 1.27811531798144 l mu 0 4 2.35932603097352 l mu 1 0 -0.68904217545443 l mu 1 1 0.07977730531107 l mu 1 2 0.67203634240607 l mu 1 3 1.54842011043987 l mu 1 4 2.66325293026621 l mu 2 0 -2.89823081005495 l mu 2 1 -0.03128008942072 l mu 2 2 0.37729079651245 l mu 2 3 1.07204957437941 l mu 2 4 2.03639779276362 l mu 3 0 0.05819347252779 l mu 3 1 0.36032498453897 l mu 3 2 0.92721008141135 l mu 3 3 1.73420190614913 l mu 3 4 2.78839204033651 l mu 4 0 0.52133882627914 l mu 4 1 1.10962341809160 l mu 4 2 1.87662755937955 l mu 4 3 2.87363942397390 l mu 4 4 4.11984489985403 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5