*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cu7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 29 max.ocupied.N 4 total.electron 29.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 2.197 grid.num 9000 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 0.70000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.30000 local.origin.ratio 3.40000 log.deri.RadF.calc ON log.deri.MinE -2.00000 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 0.05000 pcc.ratio.origin 4.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.00000 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=-970.2869037478948 (Hartree) NormRD= 10.3032713918925 SCF= 2 Eeigen=-968.9125663998692 (Hartree) NormRD= 9.8678188302398 SCF= 3 Eeigen=-968.4743251899566 (Hartree) NormRD= 9.3773854186703 SCF= 4 Eeigen=-964.0450866164874 (Hartree) NormRD= 4.1082499587544 SCF= 5 Eeigen=-1009.1853871793460 (Hartree) NormRD= 7.7960225043031 SCF= 6 Eeigen=-980.7747767099282 (Hartree) NormRD= 1.3370050882299 SCF= 7 Eeigen=-965.1816637449249 (Hartree) NormRD= 0.1111461733445 SCF= 8 Eeigen=-961.2812353355524 (Hartree) NormRD= 0.0578881049246 SCF= 9 Eeigen=-960.7258395976139 (Hartree) NormRD= 0.0039298023988 SCF= 10 Eeigen=-960.7066058084063 (Hartree) NormRD= 0.0002859313106 SCF= 11 Eeigen=-960.6909607531553 (Hartree) NormRD= 0.0000239683078 SCF= 12 Eeigen=-960.7338066622711 (Hartree) NormRD= 0.0000082394152 SCF= 13 Eeigen=-960.6739086904505 (Hartree) NormRD= 0.0000153942526 SCF= 14 Eeigen=-960.7101714601356 (Hartree) NormRD= 0.0000006138325 SCF= 15 Eeigen=-960.7162103370704 (Hartree) NormRD= 0.0000001223098 SCF= 16 Eeigen=-960.7184083567796 (Hartree) NormRD= 0.0000000377128 SCF= 17 Eeigen=-960.7172371131956 (Hartree) NormRD= 0.0000000138248 SCF= 18 Eeigen=-960.7185500358722 (Hartree) NormRD= 0.0000000073690 SCF= 19 Eeigen=-960.7167862966643 (Hartree) NormRD= 0.0000000105824 SCF= 20 Eeigen=-960.7177987194826 (Hartree) NormRD= 0.0000000011746 SCF= 21 Eeigen=-960.7179312446931 (Hartree) NormRD= 0.0000000016254 SCF= 22 Eeigen=-960.7178552581754 (Hartree) NormRD= 0.0000000011187 SCF= 23 Eeigen=-960.7177789905498 (Hartree) NormRD= 0.0000000006166 SCF= 24 Eeigen=-960.7177424035908 (Hartree) NormRD= 0.0000000003214 SCF= 25 Eeigen=-960.7177307862224 (Hartree) NormRD= 0.0000000002213 SCF= 26 Eeigen=-960.7177278571671 (Hartree) NormRD= 0.0000000001979 SCF= 27 Eeigen=-960.7177272510664 (Hartree) NormRD= 0.0000000001931 SCF= 28 Eeigen=-960.7177271328517 (Hartree) NormRD= 0.0000000001922 SCF= 29 Eeigen=-960.7177270777729 (Hartree) NormRD= 0.0000000001918 SCF= 30 Eeigen=-960.7177270227635 (Hartree) NormRD= 0.0000000001913 SCF= 31 Eeigen=-960.7177269678260 (Hartree) NormRD= 0.0000000001909 SCF= 32 Eeigen=-960.7177269129605 (Hartree) NormRD= 0.0000000001905 SCF= 33 Eeigen=-960.7177268581685 (Hartree) NormRD= 0.0000000001901 SCF= 34 Eeigen=-960.7177268034445 (Hartree) NormRD= 0.0000000001896 SCF= 35 Eeigen=-960.7177267487964 (Hartree) NormRD= 0.0000000001892 SCF= 36 Eeigen=-960.7177266942213 (Hartree) NormRD= 0.0000000001888 SCF= 37 Eeigen=-960.7177266397156 (Hartree) NormRD= 0.0000000001884 SCF= 38 Eeigen=-960.7177265852854 (Hartree) NormRD= 0.0000000001880 SCF= 39 Eeigen=-960.7177265309364 (Hartree) NormRD= 0.0000000001875 SCF= 40 Eeigen=-960.7177264766282 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -324.8210288693301 n= 2 l= 0 -39.1893421893433 n= 2 l= 1 -33.9016209469289 n= 3 l= 0 -4.3772552132462 n= 3 l= 1 -2.8374856977342 n= 3 l= 2 -0.3426475350126 n= 4 l= 0 -0.2120031248483 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -960.7177264766282 Ekin = 1676.1308297380381 EHart = 713.5991446289947 Exc = -64.7420583363578 Eec = -3978.3166287003155 Etot = Ekin + EHart + Exc + Eec Etot = -1653.3287126696405 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.21128541097068 l mu 0 1 0.22384175831984 l mu 0 2 0.84769129981500 l mu 0 3 1.71428512170180 l mu 0 4 2.76839383024773 l mu 1 0 -2.83157118562156 l mu 1 1 -0.01684473304266 l mu 1 2 0.37606193097768 l mu 1 3 1.03488476790302 l mu 1 4 1.95263227755837 l mu 2 0 -0.33354981698572 l mu 2 1 0.21745506624930 l mu 2 2 0.70445666343236 l mu 2 3 1.45319382375388 l mu 2 4 2.46231481581699 l mu 3 0 0.39816105420937 l mu 3 1 0.94510583813171 l mu 3 2 1.68864091654218 l mu 3 3 2.62717916466275 l mu 3 4 3.76474324984720 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5