*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cu4.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type GGA <<< Atom >>> AtomSpecies 29 max.ocupied.N 4 total.electron 29.0000 valence.electron 11.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.872 grid.num 8000 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 0.30000 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 4.50000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 1.50000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.20000 pcc.ratio.origin 4.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 4.50000 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=-968.9827830658652 (Hartree) NormRD= 8.8781302786030 SCF= 2 Eeigen=-950.8270982714283 (Hartree) NormRD= 4.0896534893792 SCF= 3 Eeigen=-950.7887763039498 (Hartree) NormRD= 4.0729822416119 SCF= 4 Eeigen=-944.6475959868202 (Hartree) NormRD= 1.8916636872968 SCF= 5 Eeigen=-943.4316555782773 (Hartree) NormRD= 0.9162177546310 SCF= 6 Eeigen=-942.8961034855108 (Hartree) NormRD= 0.4436570395415 SCF= 7 Eeigen=-942.5451723317781 (Hartree) NormRD= 0.2148314361617 SCF= 8 Eeigen=-942.3080934156181 (Hartree) NormRD= 0.1040294831890 SCF= 9 Eeigen=-942.1475845880983 (Hartree) NormRD= 0.0503754502621 SCF= 10 Eeigen=-942.0388859847211 (Hartree) NormRD= 0.0243934001778 SCF= 11 Eeigen=-941.9650407339896 (Hartree) NormRD= 0.0118118994547 SCF= 12 Eeigen=-941.9148230379850 (Hartree) NormRD= 0.0057195615607 SCF= 13 Eeigen=-941.8806741893252 (Hartree) NormRD= 0.0027695153196 SCF= 14 Eeigen=-941.8573709528841 (Hartree) NormRD= 0.0013410495333 SCF= 15 Eeigen=-941.8414976404523 (Hartree) NormRD= 0.0006493665004 SCF= 16 Eeigen=-941.8306372945059 (Hartree) NormRD= 0.0003144424042 SCF= 17 Eeigen=-941.8232425772345 (Hartree) NormRD= 0.0001522664612 SCF= 18 Eeigen=-941.8181950521890 (Hartree) NormRD= 0.0000737363245 SCF= 19 Eeigen=-941.8147493258874 (Hartree) NormRD= 0.0000357087764 SCF= 20 Eeigen=-941.8123981893283 (Hartree) NormRD= 0.0000172937379 SCF= 21 Eeigen=-941.8107941998957 (Hartree) NormRD= 0.0000083758023 SCF= 22 Eeigen=-941.8096999808782 (Hartree) NormRD= 0.0000040568347 SCF= 23 Eeigen=-941.8089539739684 (Hartree) NormRD= 0.0000019650744 SCF= 24 Eeigen=-941.8084444703215 (Hartree) NormRD= 0.0000009519144 SCF= 25 Eeigen=-941.8080963909580 (Hartree) NormRD= 0.0000004611584 SCF= 26 Eeigen=-941.8078579354963 (Hartree) NormRD= 0.0000002234280 SCF= 27 Eeigen=-941.8076940707145 (Hartree) NormRD= 0.0000001082586 SCF= 28 Eeigen=-941.8075810644596 (Hartree) NormRD= 0.0000000524597 SCF= 29 Eeigen=-941.8075028064424 (Hartree) NormRD= 0.0000000254249 SCF= 30 Eeigen=-941.8074478448319 (Hartree) NormRD= 0.0000000123226 SCF= 31 Eeigen=-941.8074095675120 (Hartree) NormRD= 0.0000000059730 SCF= 32 Eeigen=-941.8073826615987 (Hartree) NormRD= 0.0000000028955 SCF= 33 Eeigen=-941.8073636458876 (Hartree) NormRD= 0.0000000014038 SCF= 34 Eeigen=-941.8073500994490 (Hartree) NormRD= 0.0000000006807 SCF= 35 Eeigen=-941.8073403728237 (Hartree) NormRD= 0.0000000003301 SCF= 36 Eeigen=-941.8073355866450 (Hartree) NormRD= 0.0000000002078 SCF= 37 Eeigen=-941.8073342979218 (Hartree) NormRD= 0.0000000001804 SCF= 38 Eeigen=-941.8073340471944 (Hartree) NormRD= 0.0000000001753 SCF= 39 Eeigen=-941.8073340034200 (Hartree) NormRD= 0.0000000001744 SCF= 40 Eeigen=-941.8073339859055 (Hartree) NormRD= 0.0000000001741 SCF= 41 Eeigen=-941.8073339633795 (Hartree) NormRD= 0.0000000001737 SCF= 42 Eeigen=-941.8073339448024 (Hartree) NormRD= 0.0000000001734 SCF= 43 Eeigen=-941.8073339285914 (Hartree) NormRD= 0.0000000001730 SCF= 44 Eeigen=-941.8073339103425 (Hartree) NormRD= 0.0000000001727 SCF= 45 Eeigen=-941.8073338921089 (Hartree) NormRD= 0.0000000001723 SCF= 46 Eeigen=-941.8073338723551 (Hartree) NormRD= 0.0000000001720 SCF= 47 Eeigen=-941.8073338528378 (Hartree) NormRD= 0.0000000001716 SCF= 48 Eeigen=-941.8073338376719 (Hartree) NormRD= 0.0000000001713 SCF= 49 Eeigen=-941.8073338228768 (Hartree) NormRD= 0.0000000001709 SCF= 50 Eeigen=-941.8073338084394 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -317.7459248228972 n= 2 l= 0 -38.9216763469675 n= 2 l= 1 -33.5903818936594 n= 3 l= 0 -4.2163739218961 n= 3 l= 1 -2.6821502154364 n= 3 l= 2 -0.2765982754701 n= 4 l= 0 -0.0908481284597 n= 4 l= 1 0.1760416373477 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -941.8073338084394 Ekin = 1645.1410243669150 EHart = 714.2564529726485 Exc = -54.8218364656601 Eec = -3946.5504838352572 Etot = Ekin + EHart + Exc + Eec Etot = -1641.9748429613537 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.08964170929670 l mu 0 1 1.00446443854914 l mu 0 2 2.63532172358967 l mu 0 3 4.53868385312011 l mu 0 4 6.84254765445945 l mu 1 0 0.17859092088886 l mu 1 1 1.29821814247403 l mu 1 2 2.96492269716543 l mu 1 3 5.08686066575186 l mu 1 4 7.73022078905579 l mu 2 0 -0.26768800790147 l mu 2 1 0.68924499078597 l mu 2 2 2.20378783793677 l mu 2 3 4.43605747223940 l mu 2 4 7.14873538102933 l mu 3 0 1.01653795846814 l mu 3 1 2.50864745931645 l mu 3 2 4.59814046532899 l mu 3 3 7.14048796293145 l mu 3 4 10.17333948450779 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5