*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ge7.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 32 max.ocupied.N 4 total.electron 32.0000 valence.electron 4.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.197 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 2.00000 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 0.30000 pcc.ratio.origin 3.00000 <<< 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=-1240.5272084790263 (Hartree) NormRD= 5.3151160397675 SCF= 2 Eeigen=-1202.4447165998583 (Hartree) NormRD= 0.0048126989725 SCF= 3 Eeigen=-1202.4447270923897 (Hartree) NormRD= 0.0047745647026 SCF= 4 Eeigen=-1202.4869254435955 (Hartree) NormRD= 0.0029416942811 SCF= 5 Eeigen=-1202.5148609722592 (Hartree) NormRD= 0.0007781077596 SCF= 6 Eeigen=-1202.3878078759446 (Hartree) NormRD= 0.0001961389457 SCF= 7 Eeigen=-1202.2815117969069 (Hartree) NormRD= 0.0000294749637 SCF= 8 Eeigen=-1202.2640896428090 (Hartree) NormRD= 0.0000025821950 SCF= 9 Eeigen=-1202.2524478662544 (Hartree) NormRD= 0.0000001866971 SCF= 10 Eeigen=-1202.2588262116210 (Hartree) NormRD= 0.0000000850857 SCF= 11 Eeigen=-1202.2508950103040 (Hartree) NormRD= 0.0000000928532 SCF= 12 Eeigen=-1202.2549201443896 (Hartree) NormRD= 0.0000000000656 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -396.3764481895109 n= 2 l= 0 -49.0651208717522 n= 2 l= 1 -43.7393439923082 n= 3 l= 0 -5.9381397788213 n= 3 l= 1 -4.1887850208774 n= 3 l= 2 -1.0845077308150 n= 4 l= 0 -0.4090186511885 n= 4 l= 1 -0.1318068872901 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1202.2549201443896 Ekin = 2066.4892830163467 EHart = 897.7263791418120 Exc = -75.8160807566059 Eec = -4963.7773916265769 Etot = Ekin + EHart + Exc + Eec Etot = -2075.3778102250244 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.40822654904660 l mu 0 1 0.13273352610239 l mu 0 2 0.71815547417790 l mu 0 3 1.55327662647268 l mu 0 4 2.58053327619661 l mu 1 0 -0.13067998107322 l mu 1 1 0.27174520190833 l mu 1 2 0.89534299816244 l mu 1 3 1.76696572299947 l mu 1 4 2.85772359560249 l mu 2 0 0.15447661524111 l mu 2 1 0.56134013553787 l mu 2 2 1.24275495404522 l mu 2 3 2.19107925919289 l mu 2 4 3.38980791185599 l mu 3 0 0.37948413286541 l mu 3 1 0.91580786639154 l mu 3 2 1.67970465056780 l mu 3 3 2.69178158384196 l mu 3 4 3.95751586888622 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5