*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ge5.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 32 max.ocupied.N 4 total.electron 32.0000 valence.electron 14.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.015 grid.num 9000 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 0.70000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.30000 local.origin.ratio 4.10000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.04000 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=-1248.9379689911600 (Hartree) NormRD= 10.5932948559234 SCF= 2 Eeigen=-1224.5030759675785 (Hartree) NormRD= 20.5107428000855 SCF= 3 Eeigen=-1224.4899295535138 (Hartree) NormRD= 20.4682460046956 SCF= 4 Eeigen=-1218.1820278549228 (Hartree) NormRD= 5.1421675139997 SCF= 5 Eeigen=-1217.7281087094175 (Hartree) NormRD= 0.6018333081598 SCF= 6 Eeigen=-1216.3683198698154 (Hartree) NormRD= 0.0481265236078 SCF= 7 Eeigen=-1217.0412472857163 (Hartree) NormRD= 0.0052743869417 SCF= 8 Eeigen=-1216.3460524040584 (Hartree) NormRD= 0.0008649592095 SCF= 9 Eeigen=-1216.9095745491597 (Hartree) NormRD= 0.0004395734372 SCF= 10 Eeigen=-1216.4263695758646 (Hartree) NormRD= 0.0002849066730 SCF= 11 Eeigen=-1216.8337227437323 (Hartree) NormRD= 0.0002050149413 SCF= 12 Eeigen=-1216.4884541933991 (Hartree) NormRD= 0.0001462145755 SCF= 13 Eeigen=-1216.7806740421538 (Hartree) NormRD= 0.0001050865021 SCF= 14 Eeigen=-1216.5329466034993 (Hartree) NormRD= 0.0000753876285 SCF= 15 Eeigen=-1216.7427246387908 (Hartree) NormRD= 0.0000540544464 SCF= 16 Eeigen=-1216.5651152920232 (Hartree) NormRD= 0.0000388057044 SCF= 17 Eeigen=-1216.7156914181608 (Hartree) NormRD= 0.0000278854181 SCF= 18 Eeigen=-1216.5880639777142 (Hartree) NormRD= 0.0000200150811 SCF= 19 Eeigen=-1216.6961602844947 (Hartree) NormRD= 0.0000143519873 SCF= 20 Eeigen=-1216.6046381206174 (Hartree) NormRD= 0.0000102781716 SCF= 21 Eeigen=-1216.6820634839050 (Hartree) NormRD= 0.0000073500161 SCF= 22 Eeigen=-1216.6166060661878 (Hartree) NormRD= 0.0000052467651 SCF= 23 Eeigen=-1216.6718828935491 (Hartree) NormRD= 0.0000037374925 SCF= 24 Eeigen=-1216.6252482176910 (Hartree) NormRD= 0.0000026557137 SCF= 25 Eeigen=-1216.6645357598152 (Hartree) NormRD= 0.0000019050053 SCF= 26 Eeigen=-1216.6311347327285 (Hartree) NormRD= 0.0000013764957 SCF= 27 Eeigen=-1216.6595172855768 (Hartree) NormRD= 0.0000009935961 SCF= 28 Eeigen=-1216.6354018096488 (Hartree) NormRD= 0.0000007829235 SCF= 29 Eeigen=-1216.6572293823847 (Hartree) NormRD= 0.0000006204068 SCF= 30 Eeigen=-1216.6380720340574 (Hartree) NormRD= 0.0000004642201 SCF= 31 Eeigen=-1216.6546925132386 (Hartree) NormRD= 0.0000003504727 SCF= 32 Eeigen=-1216.6402328871741 (Hartree) NormRD= 0.0000002575293 SCF= 33 Eeigen=-1216.6525003094273 (Hartree) NormRD= 0.0000001854794 SCF= 34 Eeigen=-1216.6420841241049 (Hartree) NormRD= 0.0000001339537 SCF= 35 Eeigen=-1216.6509386894172 (Hartree) NormRD= 0.0000001021025 SCF= 36 Eeigen=-1216.6430616033454 (Hartree) NormRD= 0.0000000764268 SCF= 37 Eeigen=-1216.6497391918399 (Hartree) NormRD= 0.0000000548981 SCF= 38 Eeigen=-1216.6440695826268 (Hartree) NormRD= 0.0000000396779 SCF= 39 Eeigen=-1216.6488884299290 (Hartree) NormRD= 0.0000000286377 SCF= 40 Eeigen=-1216.6447943261765 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -402.0316712165233 n= 2 l= 0 -50.2706844993855 n= 2 l= 1 -43.9768155626568 n= 3 l= 0 -6.0867831219219 n= 3 l= 1 -4.1795768758037 n= 3 l= 2 -1.0010913930428 n= 4 l= 0 -0.3805047257478 n= 4 l= 1 -0.0781193189141 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1216.6447943261765 Ekin = 2134.3277590879470 EHart = 905.6218502771503 Exc = -76.6975548972450 Eec = -5060.6298539372674 Etot = Ekin + EHart + Exc + Eec Etot = -2097.3777994694151 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.37945137424315 l mu 0 1 0.36526247644236 l mu 0 2 1.40655055217746 l mu 0 3 2.81140915487790 l mu 0 4 4.45913534552242 l mu 1 0 -0.07633797606998 l mu 1 1 0.58599256029615 l mu 1 2 1.66096104570163 l mu 1 3 3.08403952913315 l mu 1 4 4.80522167832878 l mu 2 0 -0.98636697094041 l mu 2 1 0.32045742325626 l mu 2 2 1.11715518804889 l mu 2 3 2.38503089983372 l mu 2 4 4.10101749437909 l mu 3 0 0.62429190299877 l mu 3 1 1.47986841395016 l mu 3 2 2.65057449563441 l mu 3 3 4.14907628417336 l mu 3 4 5.98752656140319 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5