*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ge5.5 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 2.015 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 5.50000 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=-1240.4779728904482 (Hartree) NormRD= 5.2972465329314 SCF= 2 Eeigen=-1202.3818785679996 (Hartree) NormRD= 0.0053263417098 SCF= 3 Eeigen=-1202.3794037428665 (Hartree) NormRD= 0.0052915443617 SCF= 4 Eeigen=-1202.0507064588126 (Hartree) NormRD= 0.0032878297818 SCF= 5 Eeigen=-1201.3249611756987 (Hartree) NormRD= 0.0007455695129 SCF= 6 Eeigen=-1200.8135289626175 (Hartree) NormRD= 0.0001281047705 SCF= 7 Eeigen=-1200.5991408377060 (Hartree) NormRD= 0.0000172960172 SCF= 8 Eeigen=-1200.5386571241306 (Hartree) NormRD= 0.0000013816509 SCF= 9 Eeigen=-1200.5291873566059 (Hartree) NormRD= 0.0000000660068 SCF= 10 Eeigen=-1200.5263677818887 (Hartree) NormRD= 0.0000000054063 SCF= 11 Eeigen=-1200.5276179650211 (Hartree) NormRD= 0.0000000052181 SCF= 12 Eeigen=-1200.5254532824831 (Hartree) NormRD= 0.0000000070448 SCF= 13 Eeigen=-1200.5264342361886 (Hartree) NormRD= 0.0000000000875 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -396.3136982359903 n= 2 l= 0 -49.0095314091093 n= 2 l= 1 -43.6836831785248 n= 3 l= 0 -5.8837730791559 n= 3 l= 1 -4.1341866029098 n= 3 l= 2 -1.0311771659915 n= 4 l= 0 -0.3677146822274 n= 4 l= 1 -0.0790045373503 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1200.5264342361886 Ekin = 2066.7798198929586 EHart = 899.3778106609315 Exc = -75.8736819757178 Eec = -4965.5669280087486 Etot = Ekin + EHart + Exc + Eec Etot = -2075.2829794305762 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.36689026044846 l mu 0 1 0.37301222782142 l mu 0 2 1.40330336988523 l mu 0 3 2.74807857623554 l mu 0 4 4.30942974630860 l mu 1 0 -0.07749526982774 l mu 1 1 0.58750648768882 l mu 1 2 1.66979519919487 l mu 1 3 3.11628814309642 l mu 1 4 4.87829688168248 l mu 2 0 0.27945684238130 l mu 2 1 1.00549726994193 l mu 2 2 2.20454800154122 l mu 2 3 3.83383680841094 l mu 2 4 5.83052015535601 l mu 3 0 0.62720617170056 l mu 3 1 1.52817004737298 l mu 3 2 2.83982935156593 l mu 3 3 4.58574234366800 l mu 3 4 6.73815268890112 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5