*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name V7.5 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 23 max.ocupied.N 4 total.electron 23.0000 valence.electron 11.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.251 grid.num 6000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.70000 local.origin.ratio 1.50000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 1.50000 log.deri.num 50 log.deri.R 2.80000 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.40000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-564.2305497100225 (Hartree) NormRD= 0.0186610267924 SCF= 2 Eeigen=-563.5597808070095 (Hartree) NormRD= 0.0123801441820 SCF= 3 Eeigen=-563.5402796812756 (Hartree) NormRD= 0.0121989975942 SCF= 4 Eeigen=-562.2159556387898 (Hartree) NormRD= 0.0039308499885 SCF= 5 Eeigen=-561.1471672076667 (Hartree) NormRD= 0.0014627457032 SCF= 6 Eeigen=-560.6037876889192 (Hartree) NormRD= 0.0005045868340 SCF= 7 Eeigen=-560.6380212533389 (Hartree) NormRD= 0.0000168382382 SCF= 8 Eeigen=-560.5140427908955 (Hartree) NormRD= 0.0000101925623 SCF= 9 Eeigen=-560.6068426406151 (Hartree) NormRD= 0.0000103270625 SCF= 10 Eeigen=-560.5582495859763 (Hartree) NormRD= 0.0000000036386 SCF= 11 Eeigen=-560.5580812657156 (Hartree) NormRD= 0.0000000060351 SCF= 12 Eeigen=-560.5584578474171 (Hartree) NormRD= 0.0000000014686 SCF= 13 Eeigen=-560.5582453955013 (Hartree) NormRD= 0.0000000007591 SCF= 14 Eeigen=-560.5580821164594 (Hartree) NormRD= 0.0000000003527 SCF= 15 Eeigen=-560.5580432079223 (Hartree) NormRD= 0.0000000002189 SCF= 16 Eeigen=-560.5580361382683 (Hartree) NormRD= 0.0000000001876 SCF= 17 Eeigen=-560.5580348392637 (Hartree) NormRD= 0.0000000001815 SCF= 18 Eeigen=-560.5580346039947 (Hartree) NormRD= 0.0000000001804 SCF= 19 Eeigen=-560.5580345307617 (Hartree) NormRD= 0.0000000001801 SCF= 20 Eeigen=-560.5580344576675 (Hartree) NormRD= 0.0000000001797 SCF= 21 Eeigen=-560.5580343847238 (Hartree) NormRD= 0.0000000001794 SCF= 22 Eeigen=-560.5580343119223 (Hartree) NormRD= 0.0000000001791 SCF= 23 Eeigen=-560.5580342392706 (Hartree) NormRD= 0.0000000001787 SCF= 24 Eeigen=-560.5580341667684 (Hartree) NormRD= 0.0000000001784 SCF= 25 Eeigen=-560.5580340944100 (Hartree) NormRD= 0.0000000001780 SCF= 26 Eeigen=-560.5580340222033 (Hartree) NormRD= 0.0000000001777 SCF= 27 Eeigen=-560.5580339501370 (Hartree) NormRD= 0.0000000001774 SCF= 28 Eeigen=-560.5580338782165 (Hartree) NormRD= 0.0000000001770 SCF= 29 Eeigen=-560.5580338064432 (Hartree) NormRD= 0.0000000001767 SCF= 30 Eeigen=-560.5580337348171 (Hartree) NormRD= 0.0000000001763 SCF= 31 Eeigen=-560.5580336633375 (Hartree) NormRD= 0.0000000001760 SCF= 32 Eeigen=-560.5580335919971 (Hartree) NormRD= 0.0000000001757 SCF= 33 Eeigen=-560.5580335207992 (Hartree) NormRD= 0.0000000001753 SCF= 34 Eeigen=-560.5580334497456 (Hartree) NormRD= 0.0000000001750 SCF= 35 Eeigen=-560.5580333788408 (Hartree) NormRD= 0.0000000001747 SCF= 36 Eeigen=-560.5580333080688 (Hartree) NormRD= 0.0000000001743 SCF= 37 Eeigen=-560.5580332374551 (Hartree) NormRD= 0.0000000001740 SCF= 38 Eeigen=-560.5580331669854 (Hartree) NormRD= 0.0000000001737 SCF= 39 Eeigen=-560.5580330966392 (Hartree) NormRD= 0.0000000001733 SCF= 40 Eeigen=-560.5580330264457 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -195.3658372067860 n= 2 l= 0 -21.8289711141406 n= 2 l= 1 -18.4441888519704 n= 3 l= 0 -2.5106966143526 n= 3 l= 1 -1.6020417169349 n= 3 l= 2 -0.1832308868357 n= 4 l= 0 -0.1599735409742 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -560.5580330264457 Ekin = 938.5696388095140 EHart = 396.0769575029445 Exc = -42.9172471127073 Eec = -2234.4896970639461 Etot = Ekin + EHart + Exc + Eec Etot = -942.7603478641948 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.15916581024249 l mu 0 1 0.22644601648108 l mu 0 2 0.79460226735606 l mu 0 3 1.53574144617068 l mu 0 4 2.38712161362758 l mu 1 0 -1.59562251335161 l mu 1 1 -0.02211630030064 l mu 1 2 0.35217660007308 l mu 1 3 0.96103201267730 l mu 1 4 1.79375074582050 l mu 2 0 -0.17824767986016 l mu 2 1 0.17856308814692 l mu 2 2 0.61717128392985 l mu 2 3 1.27715854553802 l mu 2 4 2.15743223553534 l mu 3 0 0.31672255498552 l mu 3 1 0.78940379756870 l mu 3 2 1.46234634471916 l mu 3 3 2.33789715572475 l mu 3 4 3.40263896378715 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5