*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ge7.5 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 2.251 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 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 7.50000 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=-1240.5374873758872 (Hartree) NormRD= 5.3341167717375 SCF= 2 Eeigen=-1202.4591893736722 (Hartree) NormRD= 0.0048152007135 SCF= 3 Eeigen=-1202.4596514102057 (Hartree) NormRD= 0.0047825734077 SCF= 4 Eeigen=-1202.5620593468686 (Hartree) NormRD= 0.0026439458553 SCF= 5 Eeigen=-1202.6632305134001 (Hartree) NormRD= 0.0007084276989 SCF= 6 Eeigen=-1202.5896848709094 (Hartree) NormRD= 0.0001813026176 SCF= 7 Eeigen=-1202.5146383501803 (Hartree) NormRD= 0.0000261431612 SCF= 8 Eeigen=-1202.5077294961159 (Hartree) NormRD= 0.0000021894175 SCF= 9 Eeigen=-1202.4973159932515 (Hartree) NormRD= 0.0000001778664 SCF= 10 Eeigen=-1202.5045971086133 (Hartree) NormRD= 0.0000000893981 SCF= 11 Eeigen=-1202.4964594512153 (Hartree) NormRD= 0.0000000845500 SCF= 12 Eeigen=-1202.5043788752380 (Hartree) NormRD= 0.0000000969808 SCF= 13 Eeigen=-1202.5002885108815 (Hartree) NormRD= 0.0000000000533 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -396.3861540678173 n= 2 l= 0 -49.0731074020426 n= 2 l= 1 -43.7473043432376 n= 3 l= 0 -5.9458091585142 n= 3 l= 1 -4.1965350814667 n= 3 l= 2 -1.0920243703786 n= 4 l= 0 -0.4147746619529 n= 4 l= 1 -0.1386588391076 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1202.5002885108815 Ekin = 2066.4535715222828 EHart = 897.4956723536326 Exc = -75.8082955368483 Eec = -4963.5358044034783 Etot = Ekin + EHart + Exc + Eec Etot = -2075.3948560644112 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.41397970691093 l mu 0 1 0.09519111212049 l mu 0 2 0.59051823046906 l mu 0 3 1.31059779374600 l mu 0 4 2.21223935757401 l mu 1 0 -0.13758227143221 l mu 1 1 0.21728225731079 l mu 1 2 0.74862754654054 l mu 1 3 1.49909256275382 l mu 1 4 2.44605599667470 l mu 2 0 0.13218983943220 l mu 2 1 0.47846331471385 l mu 2 2 1.05939144830892 l mu 2 3 1.87086947209755 l mu 2 4 2.90187914097467 l mu 3 0 0.33023047259640 l mu 3 1 0.79449292190574 l mu 3 2 1.45242216216983 l mu 3 3 2.32080451696710 l mu 3 4 3.40694120609468 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5