*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pr10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 59 max.ocupied.N 6 total.electron 59.0000 valence.electron 13.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.485 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 4.30000 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 10.00000 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=-6233.1258826668018 (Hartree) NormRD=57483.6580260001065 SCF= 2 Eeigen=-6215.7356842545969 (Hartree) NormRD=57696.4201203605917 SCF= 3 Eeigen=-6216.4964229867501 (Hartree) NormRD=57573.7641074810890 SCF= 4 Eeigen=-6456.0124196158895 (Hartree) NormRD=19293.3831127124722 SCF= 5 Eeigen=-6433.3356438675564 (Hartree) NormRD=6225.5455324323493 SCF= 6 Eeigen=-6015.6432070062492 (Hartree) NormRD=2488.8359777224332 SCF= 7 Eeigen=-5748.9601046918397 (Hartree) NormRD=716.8276158361400 SCF= 8 Eeigen=-5760.4201629604277 (Hartree) NormRD=249.5012756360503 SCF= 9 Eeigen=-5737.8574110879917 (Hartree) NormRD= 85.9784147699192 SCF= 10 Eeigen=-5726.6846815269710 (Hartree) NormRD= 31.1694334132492 SCF= 11 Eeigen=-5718.6941416971076 (Hartree) NormRD= 10.9462665717697 SCF= 12 Eeigen=-5715.3323109638914 (Hartree) NormRD= 3.8480389759542 SCF= 13 Eeigen=-5713.4923276004010 (Hartree) NormRD= 1.3546649070453 SCF= 14 Eeigen=-5712.5569834175467 (Hartree) NormRD= 0.4773241953695 SCF= 15 Eeigen=-5712.0641650887255 (Hartree) NormRD= 0.1683421674294 SCF= 16 Eeigen=-5711.8074176931932 (Hartree) NormRD= 0.0594208218412 SCF= 17 Eeigen=-5711.6716860626466 (Hartree) NormRD= 0.0209905172115 SCF= 18 Eeigen=-5711.6000256659618 (Hartree) NormRD= 0.0074202562575 SCF= 19 Eeigen=-5711.5619367481331 (Hartree) NormRD= 0.0026248505632 SCF= 20 Eeigen=-5711.5416242130614 (Hartree) NormRD= 0.0009290951476 SCF= 21 Eeigen=-5711.5307450060263 (Hartree) NormRD= 0.0003290536066 SCF= 22 Eeigen=-5711.5249036501809 (Hartree) NormRD= 0.0001166020028 SCF= 23 Eeigen=-5711.5217576550167 (Hartree) NormRD= 0.0000413390019 SCF= 24 Eeigen=-5711.5200621112017 (Hartree) NormRD= 0.0000146625909 SCF= 25 Eeigen=-5711.5191482709442 (Hartree) NormRD= 0.0000052028431 SCF= 26 Eeigen=-5711.5186566339207 (Hartree) NormRD= 0.0000018468558 SCF= 27 Eeigen=-5711.5183930983603 (Hartree) NormRD= 0.0000006557996 SCF= 28 Eeigen=-5711.5182526849385 (Hartree) NormRD= 0.0000002329375 SCF= 29 Eeigen=-5711.5181785466830 (Hartree) NormRD= 0.0000000827605 SCF= 30 Eeigen=-5711.5181399120356 (Hartree) NormRD= 0.0000000294109 SCF= 31 Eeigen=-5711.5181201554369 (Hartree) NormRD= 0.0000000104540 SCF= 32 Eeigen=-5711.5181103280693 (Hartree) NormRD= 0.0000000037165 SCF= 33 Eeigen=-5711.5181056424299 (Hartree) NormRD= 0.0000000013214 SCF= 34 Eeigen=-5711.5181035603246 (Hartree) NormRD= 0.0000000004699 SCF= 35 Eeigen=-5711.5181027532299 (Hartree) NormRD= 0.0000000001671 SCF= 36 Eeigen=-5711.5181026524224 (Hartree) NormRD= 0.0000000001097 SCF= 37 Eeigen=-5711.5181026448017 (Hartree) NormRD= 0.0000000001029 SCF= 38 Eeigen=-5711.5181026441132 (Hartree) NormRD= 0.0000000001022 SCF= 39 Eeigen=-5711.5181026439122 (Hartree) NormRD= 0.0000000001020 SCF= 40 Eeigen=-5711.5181026436976 (Hartree) NormRD= 0.0000000001018 SCF= 41 Eeigen=-5711.5181026435021 (Hartree) NormRD= 0.0000000001016 SCF= 42 Eeigen=-5711.5181026432992 (Hartree) NormRD= 0.0000000001014 SCF= 43 Eeigen=-5711.5181026430910 (Hartree) NormRD= 0.0000000001012 SCF= 44 Eeigen=-5711.5181026429118 (Hartree) NormRD= 0.0000000001009 SCF= 45 Eeigen=-5711.5181026427208 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1531.1235321046029 n= 2 l= 0 -246.5326906942465 n= 2 l= 1 -221.1343232719549 n= 3 l= 0 -53.1609940150799 n= 3 l= 1 -45.1511813725328 n= 3 l= 2 -33.4979482498055 n= 4 l= 0 -10.5367157236932 n= 4 l= 1 -7.9178950784802 n= 4 l= 2 -4.0660364580885 n= 4 l= 3 -0.0341873227918 n= 5 l= 0 -1.4256189989126 n= 5 l= 1 -0.7910769627280 n= 6 l= 0 -0.1248652040798 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5711.5181026427208 Ekin = 9815.3181317264607 EHart = 3585.8062983008081 Exc = -209.4839990245007 Eec = -22420.5215504134394 Etot = Ekin + EHart + Exc + Eec Etot = -9228.8811194106711 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.42351082718782 l mu 0 1 -0.12530397688738 l mu 0 2 0.11131544895260 l mu 0 3 0.45064527838971 l mu 0 4 0.92458766690865 l mu 1 0 -0.78887002617975 l mu 1 1 -0.03066121861648 l mu 1 2 0.20197587515352 l mu 1 3 0.56759523998537 l mu 1 4 1.06277936193664 l mu 2 0 -0.07307710226213 l mu 2 1 0.11345022719407 l mu 2 2 0.39453279674610 l mu 2 3 0.80198092761005 l mu 2 4 1.32820651144859 l mu 3 0 -0.02524508768819 l mu 3 1 0.14963243534179 l mu 3 2 0.39905615614722 l mu 3 3 0.75661949550956 l mu 3 4 1.22880640621343 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5