*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cu5.0 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 1.946 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 5.00000 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=-970.2759943002118 (Hartree) NormRD= 10.3752065244385 SCF= 2 Eeigen=-968.9007791921259 (Hartree) NormRD= 9.9350495992029 SCF= 3 Eeigen=-968.4081402533606 (Hartree) NormRD= 9.4417810650697 SCF= 4 Eeigen=-963.4115275914702 (Hartree) NormRD= 4.7723664805680 SCF= 5 Eeigen=-1012.3017185140470 (Hartree) NormRD= 15.2541012295503 SCF= 6 Eeigen=-989.6932558582409 (Hartree) NormRD= 2.7065907676498 SCF= 7 Eeigen=-974.2661008745627 (Hartree) NormRD= 0.6330992974331 SCF= 8 Eeigen=-963.8349222744511 (Hartree) NormRD= 0.1135498085216 SCF= 9 Eeigen=-960.0158444158965 (Hartree) NormRD= 0.0637466227535 SCF= 10 Eeigen=-959.0825769256525 (Hartree) NormRD= 0.0032130964225 SCF= 11 Eeigen=-958.9130176611784 (Hartree) NormRD= 0.0002166035779 SCF= 12 Eeigen=-958.8806990412980 (Hartree) NormRD= 0.0000145822522 SCF= 13 Eeigen=-958.8803471732592 (Hartree) NormRD= 0.0000010993337 SCF= 14 Eeigen=-958.8745867540890 (Hartree) NormRD= 0.0000001574298 SCF= 15 Eeigen=-958.8821705877141 (Hartree) NormRD= 0.0000001521473 SCF= 16 Eeigen=-958.8721011400588 (Hartree) NormRD= 0.0000002741238 SCF= 17 Eeigen=-958.8771618430555 (Hartree) NormRD= 0.0000000067038 SCF= 18 Eeigen=-958.8779905850866 (Hartree) NormRD= 0.0000000002045 SCF= 19 Eeigen=-958.8780352666710 (Hartree) NormRD= 0.0000000001013 SCF= 20 Eeigen=-958.8780291015224 (Hartree) NormRD= 0.0000000001015 SCF= 21 Eeigen=-958.8780278042592 (Hartree) NormRD= 0.0000000001000 SCF= 22 Eeigen=-958.8780275713877 (Hartree) NormRD= 0.0000000000997 SCF= 23 Eeigen=-958.8780273392596 (Hartree) NormRD= 0.0000000000994 SCF= 24 Eeigen=-958.8780271078829 (Hartree) NormRD= 0.0000000000991 SCF= 25 Eeigen=-958.8780268772417 (Hartree) NormRD= 0.0000000000989 SCF= 26 Eeigen=-958.8780266473398 (Hartree) NormRD= 0.0000000000986 SCF= 27 Eeigen=-958.8780264181705 (Hartree) NormRD= 0.0000000000983 SCF= 28 Eeigen=-958.8780261897374 (Hartree) NormRD= 0.0000000000981 SCF= 29 Eeigen=-958.8780259620230 (Hartree) NormRD= 0.0000000000978 SCF= 30 Eeigen=-958.8780257350721 (Hartree) NormRD= 0.0000000000975 SCF= 31 Eeigen=-958.8780255088086 (Hartree) NormRD= 0.0000000000973 SCF= 32 Eeigen=-958.8780252832792 (Hartree) NormRD= 0.0000000000970 SCF= 33 Eeigen=-958.8780250584825 (Hartree) NormRD= 0.0000000000968 SCF= 34 Eeigen=-958.8780248343875 (Hartree) NormRD= 0.0000000000965 SCF= 35 Eeigen=-958.8780246110149 (Hartree) NormRD= 0.0000000000962 SCF= 36 Eeigen=-958.8780243883573 (Hartree) NormRD= 0.0000000000960 SCF= 37 Eeigen=-958.8780241664120 (Hartree) NormRD= 0.0000000000957 SCF= 38 Eeigen=-958.8780239451796 (Hartree) NormRD= 0.0000000000955 SCF= 39 Eeigen=-958.8780237246337 (Hartree) NormRD= 0.0000000000952 SCF= 40 Eeigen=-958.8780235048154 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -324.7495371797222 n= 2 l= 0 -39.1259866463460 n= 2 l= 1 -33.8382817521300 n= 3 l= 0 -4.3143539576184 n= 3 l= 1 -2.7744700519333 n= 3 l= 2 -0.2822159738722 n= 4 l= 0 -0.1409066741060 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -958.8780235048154 Ekin = 1676.5201454667074 EHart = 715.3458046509110 Exc = -64.8092424616844 Eec = -3980.2725811103455 Etot = Ekin + EHart + Exc + Eec Etot = -1653.2158734544116 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.13993829329699 l mu 0 1 0.71705783899044 l mu 0 2 2.04359124058072 l mu 0 3 3.66246033504035 l mu 0 4 5.52520598557956 l mu 1 0 -2.76855214977375 l mu 1 1 0.10323023252677 l mu 1 2 0.98116082083509 l mu 1 3 2.41845946965445 l mu 1 4 4.36197220622958 l mu 2 0 -0.27329485774883 l mu 2 1 0.50401242294907 l mu 2 2 1.57913407993516 l mu 2 3 3.21416720933958 l mu 2 4 5.38147525377174 l mu 3 0 0.79924449375095 l mu 3 1 1.87195792900124 l mu 3 2 3.31160870537575 l mu 3 3 5.14531946887295 l mu 3 4 7.40770756810068 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5