*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ge6.0 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 2.079 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 6.00000 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=-1248.9567425372093 (Hartree) NormRD= 10.5767176381090 SCF= 2 Eeigen=-1224.5247919594585 (Hartree) NormRD= 20.4923136416897 SCF= 3 Eeigen=-1224.5132071111614 (Hartree) NormRD= 20.4498519300387 SCF= 4 Eeigen=-1218.7322942879580 (Hartree) NormRD= 5.1417928172678 SCF= 5 Eeigen=-1218.4441532450569 (Hartree) NormRD= 0.6013077203195 SCF= 6 Eeigen=-1217.1415885118145 (Hartree) NormRD= 0.0490012613034 SCF= 7 Eeigen=-1217.8228911516769 (Hartree) NormRD= 0.0049822098900 SCF= 8 Eeigen=-1217.1596813786616 (Hartree) NormRD= 0.0008027398234 SCF= 9 Eeigen=-1217.7019914190503 (Hartree) NormRD= 0.0004004903785 SCF= 10 Eeigen=-1217.2383753816619 (Hartree) NormRD= 0.0002583039202 SCF= 11 Eeigen=-1217.6297181616849 (Hartree) NormRD= 0.0001858954732 SCF= 12 Eeigen=-1217.2982099200158 (Hartree) NormRD= 0.0001322316459 SCF= 13 Eeigen=-1217.5783652167968 (Hartree) NormRD= 0.0000947281945 SCF= 14 Eeigen=-1217.3412566624920 (Hartree) NormRD= 0.0000678434924 SCF= 15 Eeigen=-1217.5420271645501 (Hartree) NormRD= 0.0000486244748 SCF= 16 Eeigen=-1217.3720715752154 (Hartree) NormRD= 0.0000347909630 SCF= 17 Eeigen=-1217.5158019856326 (Hartree) NormRD= 0.0000248506986 SCF= 18 Eeigen=-1217.3943273933328 (Hartree) NormRD= 0.0000177167710 SCF= 19 Eeigen=-1217.4968670574308 (Hartree) NormRD= 0.0000126030737 SCF= 20 Eeigen=-1217.4103949750242 (Hartree) NormRD= 0.0000089413020 SCF= 21 Eeigen=-1217.4832058652171 (Hartree) NormRD= 0.0000063232734 SCF= 22 Eeigen=-1217.4219912449846 (Hartree) NormRD= 0.0000044546331 SCF= 23 Eeigen=-1217.4733489136124 (Hartree) NormRD= 0.0000031237315 SCF= 24 Eeigen=-1217.4303601377580 (Hartree) NormRD= 0.0000022140117 SCF= 25 Eeigen=-1217.4665194800864 (Hartree) NormRD= 0.0000015653372 SCF= 26 Eeigen=-1217.4361412450212 (Hartree) NormRD= 0.0000011018522 SCF= 27 Eeigen=-1217.4616071932483 (Hartree) NormRD= 0.0000007720001 SCF= 28 Eeigen=-1217.4403135038567 (Hartree) NormRD= 0.0000005766125 SCF= 29 Eeigen=-1217.4591316810915 (Hartree) NormRD= 0.0000004412909 SCF= 30 Eeigen=-1217.4428003190721 (Hartree) NormRD= 0.0000003227961 SCF= 31 Eeigen=-1217.4566510586919 (Hartree) NormRD= 0.0000002326855 SCF= 32 Eeigen=-1217.4448884447611 (Hartree) NormRD= 0.0000001679302 SCF= 33 Eeigen=-1217.4548836474996 (Hartree) NormRD= 0.0000001272745 SCF= 34 Eeigen=-1217.4460360955998 (Hartree) NormRD= 0.0000000948933 SCF= 35 Eeigen=-1217.4535404679616 (Hartree) NormRD= 0.0000000681640 SCF= 36 Eeigen=-1217.4471711313392 (Hartree) NormRD= 0.0000000492409 SCF= 37 Eeigen=-1217.4525832409026 (Hartree) NormRD= 0.0000000355230 SCF= 38 Eeigen=-1217.4479861176219 (Hartree) NormRD= 0.0000000256360 SCF= 39 Eeigen=-1217.4518913690990 (Hartree) NormRD= 0.0000000184990 SCF= 40 Eeigen=-1217.4485739507093 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -402.0601612426861 n= 2 l= 0 -50.2964314467168 n= 2 l= 1 -44.0026088547884 n= 3 l= 0 -6.1120617804608 n= 3 l= 1 -4.2049148435789 n= 3 l= 2 -1.0258694855035 n= 4 l= 0 -0.4000049156805 n= 4 l= 1 -0.1037090671908 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1217.4485739507093 Ekin = 2134.1848639317045 EHart = 904.8512992268072 Exc = -76.6703024909522 Eec = -5059.7840655556420 Etot = Ekin + EHart + Exc + Eec Etot = -2097.4182048880825 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.39896914200269 l mu 0 1 0.25544977753064 l mu 0 2 1.10368030944642 l mu 0 3 2.28169500605058 l mu 0 4 3.70228086915423 l mu 1 0 -0.10212154374560 l mu 1 1 0.44517954173823 l mu 1 2 1.32944541942560 l mu 1 3 2.52471503954868 l mu 1 4 3.97932917120274 l mu 2 0 -1.01106820827953 l mu 2 1 0.25537825240071 l mu 2 2 0.89962707463030 l mu 2 3 1.93188391298238 l mu 2 4 3.33702897986561 l mu 3 0 0.52057616344068 l mu 3 1 1.23848897716632 l mu 3 2 2.22246067510745 l mu 3 3 3.48060634638634 l mu 3 4 5.02006436604879 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5