*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ga7.5 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 31 max.ocupied.N 4 total.electron 31.0000 valence.electron 3.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.251 grid.num 8000 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 2 Blochl.projector.num 2 local.type Polynomial local.part.vps 2 local.cutoff 1.90000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< 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=-1138.7151678610671 (Hartree) NormRD= 2.8669137109912 SCF= 2 Eeigen=-1111.5118595271624 (Hartree) NormRD= 0.0044518790492 SCF= 3 Eeigen=-1111.5117289484267 (Hartree) NormRD= 0.0043762023890 SCF= 4 Eeigen=-1111.5459492926320 (Hartree) NormRD= 0.0034568733649 SCF= 5 Eeigen=-1111.6606621118272 (Hartree) NormRD= 0.0009882739874 SCF= 6 Eeigen=-1111.5706624150009 (Hartree) NormRD= 0.0002888314114 SCF= 7 Eeigen=-1111.4410645249516 (Hartree) NormRD= 0.0000515503506 SCF= 8 Eeigen=-1111.4120493212154 (Hartree) NormRD= 0.0000053984069 SCF= 9 Eeigen=-1111.3892394565441 (Hartree) NormRD= 0.0000006328600 SCF= 10 Eeigen=-1111.4059681894719 (Hartree) NormRD= 0.0000007000483 SCF= 11 Eeigen=-1111.3946508738363 (Hartree) NormRD= 0.0000000143016 SCF= 12 Eeigen=-1111.3958367734003 (Hartree) NormRD= 0.0000000031012 SCF= 13 Eeigen=-1111.3953482397824 (Hartree) NormRD= 0.0000000035774 SCF= 14 Eeigen=-1111.3952224980301 (Hartree) NormRD= 0.0000000019648 SCF= 15 Eeigen=-1111.3950638785766 (Hartree) NormRD= 0.0000000003755 SCF= 16 Eeigen=-1111.3950240427259 (Hartree) NormRD= 0.0000000000373 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -370.2666005585718 n= 2 l= 0 -45.2152494052417 n= 2 l= 1 -40.1148498905483 n= 3 l= 0 -5.2234301626211 n= 3 l= 1 -3.5819324083307 n= 3 l= 2 -0.7091049171000 n= 4 l= 0 -0.3142210558523 n= 4 l= 1 -0.0842787138788 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1111.3950240427259 Ekin = 1915.1634478045426 EHart = 835.2809136844872 Exc = -71.9791781371665 Eec = -4601.7920332848707 Etot = Ekin + EHart + Exc + Eec Etot = -1923.3268499330075 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.31344472923627 l mu 0 1 0.12606945749451 l mu 0 2 0.63875312557277 l mu 0 3 1.37323649932859 l mu 0 4 2.28955541145191 l mu 1 0 -0.08321094467302 l mu 1 1 0.25417897742234 l mu 1 2 0.79685944034915 l mu 1 3 1.55253841200667 l mu 1 4 2.49603231311280 l mu 2 0 0.14482572632572 l mu 2 1 0.50723101073622 l mu 2 2 1.10028551288093 l mu 2 3 1.92176325404528 l mu 2 4 2.96041994388058 l mu 3 0 0.33363837945500 l mu 3 1 0.80848729412532 l mu 3 2 1.47891470411474 l mu 3 3 2.35967611939245 l mu 3 4 3.45687234430795 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5