*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ge6.5 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 2.140 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 6.50000 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=-1240.5147695653236 (Hartree) NormRD= 5.3151225585037 SCF= 2 Eeigen=-1202.4275974283805 (Hartree) NormRD= 0.0048056287822 SCF= 3 Eeigen=-1202.4274484213747 (Hartree) NormRD= 0.0047925031974 SCF= 4 Eeigen=-1202.3564127904326 (Hartree) NormRD= 0.0009285929074 SCF= 5 Eeigen=-1202.0931737314418 (Hartree) NormRD= 0.0002296444383 SCF= 6 Eeigen=-1201.9385357490507 (Hartree) NormRD= 0.0000332027684 SCF= 7 Eeigen=-1201.9009381310464 (Hartree) NormRD= 0.0000028642300 SCF= 8 Eeigen=-1201.8910421962062 (Hartree) NormRD= 0.0000001458632 SCF= 9 Eeigen=-1201.8922413315920 (Hartree) NormRD= 0.0000000133628 SCF= 10 Eeigen=-1201.8896844568135 (Hartree) NormRD= 0.0000000049563 SCF= 11 Eeigen=-1201.8913181621704 (Hartree) NormRD= 0.0000000034171 SCF= 12 Eeigen=-1201.8898591099874 (Hartree) NormRD= 0.0000000033696 SCF= 13 Eeigen=-1201.8914587423517 (Hartree) NormRD= 0.0000000040299 SCF= 14 Eeigen=-1201.8906534592218 (Hartree) NormRD= 0.0000000000086 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -396.3627376005445 n= 2 l= 0 -49.0533384614247 n= 2 l= 1 -43.7275776350904 n= 3 l= 0 -5.9266891917953 n= 3 l= 1 -4.1772532329827 n= 3 l= 2 -1.0732708079673 n= 4 l= 0 -0.4004569981840 n= 4 l= 1 -0.1212578336068 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1201.8906534592218 Ekin = 2066.5432200817127 EHart = 898.0727163261213 Exc = -75.8279302327951 Eec = -4964.1442485223697 Etot = Ekin + EHart + Exc + Eec Etot = -2075.3562423473309 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.39966477894293 l mu 0 1 0.18566777351481 l mu 0 2 0.88473754065076 l mu 0 3 1.85939930205425 l mu 0 4 3.03288741345721 l mu 1 0 -0.12005331309297 l mu 1 1 0.34511448489564 l mu 1 2 1.08499921049978 l mu 1 3 2.10663276554103 l mu 1 4 3.37311637091723 l mu 2 0 0.18394039439867 l mu 2 1 0.66877841423431 l mu 2 2 1.47853026984327 l mu 2 3 2.59961896590238 l mu 2 4 4.00663139491057 l mu 3 0 0.44162558041688 l mu 3 1 1.06893222396538 l mu 3 2 1.96803967256079 l mu 3 3 3.16315368412824 l mu 3 4 4.65522905428622 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5