*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Re8.0 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 2.303 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 8.00000 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=-12990.2310619028649 (Hartree) NormRD=182808.7458373426052 SCF= 2 Eeigen=-11237.0009748278371 (Hartree) NormRD=176014.4590669634053 SCF= 3 Eeigen=-11169.5529920298304 (Hartree) NormRD=162474.9928679754667 SCF= 4 Eeigen=-11136.4074723032991 (Hartree) NormRD=65130.2112929954528 SCF= 5 Eeigen=-10815.7514024819229 (Hartree) NormRD=20722.8302442939494 SCF= 6 Eeigen=-10421.7893604530982 (Hartree) NormRD=7224.7974208137402 SCF= 7 Eeigen=-10259.2628374265423 (Hartree) NormRD=2349.7293108462713 SCF= 8 Eeigen=-10228.7527561671614 (Hartree) NormRD=808.6635148316238 SCF= 9 Eeigen=-10229.2551405843824 (Hartree) NormRD=280.1876230148711 SCF= 10 Eeigen=-10230.9011031949667 (Hartree) NormRD= 97.7886389937609 SCF= 11 Eeigen=-10232.1054928916619 (Hartree) NormRD= 34.3204815964739 SCF= 12 Eeigen=-10232.6163078229256 (Hartree) NormRD= 12.0981578933460 SCF= 13 Eeigen=-10232.7113575794301 (Hartree) NormRD= 4.2781766575491 SCF= 14 Eeigen=-10232.6371625788852 (Hartree) NormRD= 1.5166258426842 SCF= 15 Eeigen=-10232.5212974491151 (Hartree) NormRD= 0.5386527150871 SCF= 16 Eeigen=-10232.4159023305765 (Hartree) NormRD= 0.1915758556681 SCF= 17 Eeigen=-10232.3333010534534 (Hartree) NormRD= 0.0682045406965 SCF= 18 Eeigen=-10232.2742488481817 (Hartree) NormRD= 0.0242998200971 SCF= 19 Eeigen=-10232.2340867434468 (Hartree) NormRD= 0.0086619550990 SCF= 20 Eeigen=-10232.2076182360397 (Hartree) NormRD= 0.0030887339507 SCF= 21 Eeigen=-10232.1904908825109 (Hartree) NormRD= 0.0011016494888 SCF= 22 Eeigen=-10232.1796987545240 (Hartree) NormRD= 0.0003929763351 SCF= 23 Eeigen=-10232.1729471961207 (Hartree) NormRD= 0.0001401906452 SCF= 24 Eeigen=-10232.1687706308057 (Hartree) NormRD= 0.0000500127069 SCF= 25 Eeigen=-10232.1662072553409 (Hartree) NormRD= 0.0000178416476 SCF= 26 Eeigen=-10232.1646445584593 (Hartree) NormRD= 0.0000063646126 SCF= 27 Eeigen=-10232.1636972082888 (Hartree) NormRD= 0.0000022703034 SCF= 28 Eeigen=-10232.1631256277833 (Hartree) NormRD= 0.0000008097776 SCF= 29 Eeigen=-10232.1627821806287 (Hartree) NormRD= 0.0000002888205 SCF= 30 Eeigen=-10232.1626586706316 (Hartree) NormRD= 0.0000001030236 SCF= 31 Eeigen=-10232.1624524084818 (Hartree) NormRD= 0.0000000367187 SCF= 32 Eeigen=-10232.1623853536166 (Hartree) NormRD= 0.0000000130947 SCF= 33 Eeigen=-10232.1623390549412 (Hartree) NormRD= 0.0000000046686 SCF= 34 Eeigen=-10232.1623127698331 (Hartree) NormRD= 0.0000000016644 SCF= 35 Eeigen=-10232.1622971670931 (Hartree) NormRD= 0.0000000005933 SCF= 36 Eeigen=-10232.1622880059331 (Hartree) NormRD= 0.0000000002115 SCF= 37 Eeigen=-10232.1622848114930 (Hartree) NormRD= 0.0000000001224 SCF= 38 Eeigen=-10232.1622843016503 (Hartree) NormRD= 0.0000000001104 SCF= 39 Eeigen=-10232.1622842424495 (Hartree) NormRD= 0.0000000001090 SCF= 40 Eeigen=-10232.1622842328870 (Hartree) NormRD= 0.0000000001088 SCF= 41 Eeigen=-10232.1622842232919 (Hartree) NormRD= 0.0000000001086 SCF= 42 Eeigen=-10232.1622842137658 (Hartree) NormRD= 0.0000000001084 SCF= 43 Eeigen=-10232.1622842042289 (Hartree) NormRD= 0.0000000001081 SCF= 44 Eeigen=-10232.1622841947319 (Hartree) NormRD= 0.0000000001079 SCF= 45 Eeigen=-10232.1622841852441 (Hartree) NormRD= 0.0000000001077 SCF= 46 Eeigen=-10232.1622841756762 (Hartree) NormRD= 0.0000000001075 SCF= 47 Eeigen=-10232.1622841661774 (Hartree) NormRD= 0.0000000001073 SCF= 48 Eeigen=-10232.1622841567296 (Hartree) NormRD= 0.0000000001071 SCF= 49 Eeigen=-10232.1622841472199 (Hartree) NormRD= 0.0000000001068 SCF= 50 Eeigen=-10232.1622841377830 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2613.6398252587878 n= 2 l= 0 -453.7135862969456 n= 2 l= 1 -398.2109714389635 n= 3 l= 0 -105.0188758425100 n= 3 l= 1 -88.6387236914127 n= 3 l= 2 -69.0590998361689 n= 4 l= 0 -21.8483432177379 n= 4 l= 1 -16.4517016161292 n= 4 l= 2 -9.3928991487094 n= 4 l= 3 -1.5231767701768 n= 5 l= 0 -3.1020018215820 n= 5 l= 1 -1.7371819138185 n= 5 l= 2 -0.2011112583311 n= 6 l= 0 -0.2177631888977 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -10232.1622841377830 Ekin = 18416.3332185095132 EHart = 6527.1850999431044 Exc = -321.6554535630699 Eec = -41275.8882116242967 Etot = Ekin + EHart + Exc + Eec Etot = -16654.0253467347502 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -3.10065011973903 l mu 0 1 -0.22800304226443 l mu 0 2 0.15200297943745 l mu 0 3 0.64822137709743 l mu 0 4 1.35348652081303 l mu 1 0 -1.73393223417365 l mu 1 1 -0.03776429737558 l mu 1 2 0.29472472687784 l mu 1 3 0.83192092776880 l mu 1 4 1.56727616505521 l mu 2 0 -0.19970161372706 l mu 2 1 0.17582507355499 l mu 2 2 0.59098227271015 l mu 2 3 1.20769517411003 l mu 2 4 2.01383049144975 l mu 3 0 -1.49544018446391 l mu 3 1 0.27302142682210 l mu 3 2 0.65332595366541 l mu 3 3 1.20674683281051 l mu 3 4 1.95655645429387 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5