*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ge7.0 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 2.197 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 7.00000 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=-1248.9815893757725 (Hartree) NormRD= 10.5664469846467 SCF= 2 Eeigen=-1224.5581272148972 (Hartree) NormRD= 20.4754510548518 SCF= 3 Eeigen=-1224.5474139750747 (Hartree) NormRD= 20.4330713127785 SCF= 4 Eeigen=-1219.3654198525098 (Hartree) NormRD= 5.1302118027316 SCF= 5 Eeigen=-1219.2499493462658 (Hartree) NormRD= 0.5984499485886 SCF= 6 Eeigen=-1218.0397966286162 (Hartree) NormRD= 0.0487789663821 SCF= 7 Eeigen=-1218.7007433843692 (Hartree) NormRD= 0.0048871556869 SCF= 8 Eeigen=-1218.0649459407905 (Hartree) NormRD= 0.0007543856898 SCF= 9 Eeigen=-1218.5875537530330 (Hartree) NormRD= 0.0003656180597 SCF= 10 Eeigen=-1218.1405428378757 (Hartree) NormRD= 0.0002345844878 SCF= 11 Eeigen=-1218.5186609639225 (Hartree) NormRD= 0.0001693908397 SCF= 12 Eeigen=-1218.1978626211412 (Hartree) NormRD= 0.0001208410377 SCF= 13 Eeigen=-1218.4694262324713 (Hartree) NormRD= 0.0000870937253 SCF= 14 Eeigen=-1218.2389237757748 (Hartree) NormRD= 0.0000626421078 SCF= 15 Eeigen=-1218.4343773097555 (Hartree) NormRD= 0.0000450264672 SCF= 16 Eeigen=-1218.2686935728034 (Hartree) NormRD= 0.0000324111882 SCF= 17 Eeigen=-1218.4093530280566 (Hartree) NormRD= 0.0000233554023 SCF= 18 Eeigen=-1218.2899671230111 (Hartree) NormRD= 0.0000168081406 SCF= 19 Eeigen=-1218.3912167334138 (Hartree) NormRD= 0.0000120831665 SCF= 20 Eeigen=-1218.3053871029981 (Hartree) NormRD= 0.0000086742419 SCF= 21 Eeigen=-1218.3780896967485 (Hartree) NormRD= 0.0000062609793 SCF= 22 Eeigen=-1218.3161936285164 (Hartree) NormRD= 0.0000045379459 SCF= 23 Eeigen=-1218.3688801226299 (Hartree) NormRD= 0.0000032871857 SCF= 24 Eeigen=-1218.3240351707893 (Hartree) NormRD= 0.0000023815099 SCF= 25 Eeigen=-1218.3622041133196 (Hartree) NormRD= 0.0000017253064 SCF= 26 Eeigen=-1218.3297156209369 (Hartree) NormRD= 0.0000012499202 SCF= 27 Eeigen=-1218.3573676844460 (Hartree) NormRD= 0.0000009055221 SCF= 28 Eeigen=-1218.3338310522688 (Hartree) NormRD= 0.0000007212074 SCF= 29 Eeigen=-1218.3552731529485 (Hartree) NormRD= 0.0000005588245 SCF= 30 Eeigen=-1218.3366574484892 (Hartree) NormRD= 0.0000004088332 SCF= 31 Eeigen=-1218.3524724102749 (Hartree) NormRD= 0.0000002960425 SCF= 32 Eeigen=-1218.3390144084944 (Hartree) NormRD= 0.0000002145038 SCF= 33 Eeigen=-1218.3504697713702 (Hartree) NormRD= 0.0000001625397 SCF= 34 Eeigen=-1218.3403525165299 (Hartree) NormRD= 0.0000001212579 SCF= 35 Eeigen=-1218.3489578040419 (Hartree) NormRD= 0.0000000875063 SCF= 36 Eeigen=-1218.3416307152600 (Hartree) NormRD= 0.0000000634946 SCF= 37 Eeigen=-1218.3478626590970 (Hartree) NormRD= 0.0000000516001 SCF= 38 Eeigen=-1218.3422684801687 (Hartree) NormRD= 0.0000000374958 SCF= 39 Eeigen=-1218.3470490324494 (Hartree) NormRD= 0.0000000270579 SCF= 40 Eeigen=-1218.3429786408719 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -402.0929495248546 n= 2 l= 0 -50.3252668326998 n= 2 l= 1 -44.0314110275139 n= 3 l= 0 -6.1402100314114 n= 3 l= 1 -4.2332019170993 n= 3 l= 2 -1.0534966189252 n= 4 l= 0 -0.4212725623847 n= 4 l= 1 -0.1304684406196 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1218.3429786408719 Ekin = 2134.0460421744592 EHart = 903.9958247258586 Exc = -76.6407209153502 Eec = -5058.8679802183369 Etot = Ekin + EHart + Exc + Eec Etot = -2097.4668342333694 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.42023700676165 l mu 0 1 0.12863484730535 l mu 0 2 0.71364829196298 l mu 0 3 1.55991541380075 l mu 0 4 2.62324292398539 l mu 1 0 -0.12908879510014 l mu 1 1 0.27168058562773 l mu 1 2 0.89326997860898 l mu 1 3 1.75941435712695 l mu 1 4 2.83669862805371 l mu 2 0 -1.03860420678667 l mu 2 1 0.17432159197213 l mu 2 2 0.61937200866145 l mu 2 3 1.33967064198161 l mu 2 4 2.32733009286929 l mu 3 0 0.37966178302547 l mu 3 1 0.90595802719344 l mu 3 2 1.62943904829574 l mu 3 3 2.55386967483387 l mu 3 4 3.68186958337847 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5