*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Am10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 95 max.ocupied.N 7 total.electron 95.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 2.485 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.70000 local.origin.ratio 3.60000 log.deri.RadF.calc ON log.deri.MinE -3.50000 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 10.00000 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=-27167.8535291323933 (Hartree) NormRD=572971.2622215459123 SCF= 2 Eeigen=-21716.0366962317421 (Hartree) NormRD=565972.2016169764102 SCF= 3 Eeigen=-19992.0159641927203 (Hartree) NormRD=438843.1579504897236 SCF= 4 Eeigen=-19728.2057369244030 (Hartree) NormRD=205056.5097432427283 SCF= 5 Eeigen=-19310.5671356673120 (Hartree) NormRD=96223.2271094589087 SCF= 6 Eeigen=-19139.3456875548145 (Hartree) NormRD=45320.8898005529700 SCF= 7 Eeigen=-19036.2318568569935 (Hartree) NormRD=21434.3990282338091 SCF= 8 Eeigen=-18985.4603322120784 (Hartree) NormRD=10174.8610531091836 SCF= 9 Eeigen=-18968.3863477738596 (Hartree) NormRD=4846.1000874691990 SCF= 10 Eeigen=-18968.9487868293436 (Hartree) NormRD=2315.2433614613492 SCF= 11 Eeigen=-18975.9696561036617 (Hartree) NormRD=1109.3528096845832 SCF= 12 Eeigen=-18983.2545582000494 (Hartree) NormRD=532.9847388680890 SCF= 13 Eeigen=-18988.5331416613772 (Hartree) NormRD=256.6849804313249 SCF= 14 Eeigen=-18991.7632013411312 (Hartree) NormRD=123.8745540379621 SCF= 15 Eeigen=-18993.5847443996754 (Hartree) NormRD= 59.8832049011841 SCF= 16 Eeigen=-18994.5768605612284 (Hartree) NormRD= 28.9890260986230 SCF= 17 Eeigen=-18995.1077954688772 (Hartree) NormRD= 14.0503093447379 SCF= 18 Eeigen=-18995.3911919119964 (Hartree) NormRD= 6.8166227848152 SCF= 19 Eeigen=-18995.5405933462134 (Hartree) NormRD= 3.3102428021853 SCF= 20 Eeigen=-18995.6197425313185 (Hartree) NormRD= 1.6085066265829 SCF= 21 Eeigen=-18995.6600641811965 (Hartree) NormRD= 0.7820926506667 SCF= 22 Eeigen=-18995.6809087415677 (Hartree) NormRD= 0.3804585515764 SCF= 23 Eeigen=-18995.6908466913410 (Hartree) NormRD= 0.1851590158213 SCF= 24 Eeigen=-18995.6951379281272 (Hartree) NormRD= 0.0901446929158 SCF= 25 Eeigen=-18995.6965586780861 (Hartree) NormRD= 0.0439002069572 SCF= 26 Eeigen=-18995.6965952250139 (Hartree) NormRD= 0.0213845953545 SCF= 27 Eeigen=-18995.6960273493678 (Hartree) NormRD= 0.0104189226417 SCF= 28 Eeigen=-18995.6952787229602 (Hartree) NormRD= 0.0050770854211 SCF= 29 Eeigen=-18995.6945389242974 (Hartree) NormRD= 0.0024743476445 SCF= 30 Eeigen=-18995.6938772583926 (Hartree) NormRD= 0.0012060018740 SCF= 31 Eeigen=-18995.6933344587960 (Hartree) NormRD= 0.0005878478049 SCF= 32 Eeigen=-18995.6929040563664 (Hartree) NormRD= 0.0002865506673 SCF= 33 Eeigen=-18995.6925727792986 (Hartree) NormRD= 0.0001396847486 SCF= 34 Eeigen=-18995.6923236298317 (Hartree) NormRD= 0.0000680926585 SCF= 35 Eeigen=-18995.6921397354236 (Hartree) NormRD= 0.0000331931980 SCF= 36 Eeigen=-18995.6920061626115 (Hartree) NormRD= 0.0000161804338 SCF= 37 Eeigen=-18995.6919105160014 (Hartree) NormRD= 0.0000078871315 SCF= 38 Eeigen=-18995.6918429276448 (Hartree) NormRD= 0.0000038444321 SCF= 39 Eeigen=-18995.6917957721234 (Hartree) NormRD= 0.0000018738139 SCF= 40 Eeigen=-18995.6917632901459 (Hartree) NormRD= 0.0000009132707 SCF= 41 Eeigen=-18995.6917412102594 (Hartree) NormRD= 0.0000004450915 SCF= 42 Eeigen=-18995.6917264143340 (Hartree) NormRD= 0.0000002169073 SCF= 43 Eeigen=-18995.6917166579406 (Hartree) NormRD= 0.0000001056996 SCF= 44 Eeigen=-18995.6917103444503 (Hartree) NormRD= 0.0000000515046 SCF= 45 Eeigen=-18995.6917063524743 (Hartree) NormRD= 0.0000000250952 SCF= 46 Eeigen=-18995.6917039022374 (Hartree) NormRD= 0.0000000122267 SCF= 47 Eeigen=-18995.6917024599716 (Hartree) NormRD= 0.0000000059566 SCF= 48 Eeigen=-18995.6917016632578 (Hartree) NormRD= 0.0000000029017 SCF= 49 Eeigen=-18995.6917012690574 (Hartree) NormRD= 0.0000000014135 SCF= 50 Eeigen=-18995.6917011182923 (Hartree) NormRD= 0.0000000006885 SCF= 51 Eeigen=-18995.6917011078076 (Hartree) NormRD= 0.0000000003353 SCF= 52 Eeigen=-18995.6917011513178 (Hartree) NormRD= 0.0000000002103 SCF= 53 Eeigen=-18995.6917011715814 (Hartree) NormRD= 0.0000000001820 SCF= 54 Eeigen=-18995.6917011760634 (Hartree) NormRD= 0.0000000001767 SCF= 55 Eeigen=-18995.6917011766564 (Hartree) NormRD= 0.0000000001758 SCF= 56 Eeigen=-18995.6917011771075 (Hartree) NormRD= 0.0000000001754 SCF= 57 Eeigen=-18995.6917011775950 (Hartree) NormRD= 0.0000000001751 SCF= 58 Eeigen=-18995.6917011778387 (Hartree) NormRD= 0.0000000001747 SCF= 59 Eeigen=-18995.6917011779187 (Hartree) NormRD= 0.0000000001744 SCF= 60 Eeigen=-18995.6917011783262 (Hartree) NormRD= 0.0000000001740 SCF= 61 Eeigen=-18995.6917011787009 (Hartree) NormRD= 0.0000000001737 SCF= 62 Eeigen=-18995.6917011790101 (Hartree) NormRD= 0.0000000001733 SCF= 63 Eeigen=-18995.6917011791666 (Hartree) NormRD= 0.0000000001730 SCF= 64 Eeigen=-18995.6917011797559 (Hartree) NormRD= 0.0000000001726 SCF= 65 Eeigen=-18995.6917011798942 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4500.8032422184187 n= 2 l= 0 -853.5824456500629 n= 2 l= 1 -716.4427166292635 n= 3 l= 0 -217.9855930553349 n= 3 l= 1 -179.7990804996779 n= 3 l= 2 -144.0857813514081 n= 4 l= 0 -56.4351515245419 n= 4 l= 1 -43.8018364903920 n= 4 l= 2 -30.3094512219969 n= 4 l= 3 -16.1626018160625 n= 5 l= 0 -12.6259629050678 n= 5 l= 1 -8.5868314906508 n= 5 l= 2 -4.1120286384457 n= 5 l= 3 -0.0978501924778 n= 6 l= 0 -1.8044910583603 n= 6 l= 1 -0.8529129675277 n= 7 l= 0 -0.1418355002635 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -18995.6917011798942 Ekin = 35293.3650052144367 EHart = 11280.9103115735907 Exc = -486.0046679560431 Eec = -76205.3791081688105 Etot = Ekin + EHart + Exc + Eec Etot = -30117.1084593368250 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.80333316957738 l mu 0 1 -0.14395410159750 l mu 0 2 0.09744218534677 l mu 0 3 0.42570220664225 l mu 0 4 0.89009350476210 l mu 1 0 -0.85134291812415 l mu 1 1 -0.02317399808689 l mu 1 2 0.20709134515017 l mu 1 3 0.57263581987605 l mu 1 4 1.06924989706891 l mu 2 0 -0.04867119280628 l mu 2 1 0.13091714489591 l mu 2 2 0.41745709371471 l mu 2 3 0.83207496166770 l mu 2 4 1.36663533411726 l mu 3 0 -0.09379724078416 l mu 3 1 0.15866009213918 l mu 3 2 0.41216654765839 l mu 3 3 0.77623276089667 l mu 3 4 1.25268246732727 l mu 4 0 0.26648637955929 l mu 4 1 0.57460618183369 l mu 4 2 0.97590129531255 l mu 4 3 1.46767103361688 l mu 4 4 2.05659307087660 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5