*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ga5.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 31 max.ocupied.N 4 total.electron 31.0000 valence.electron 13.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 1.946 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 2.50000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.02000 pcc.ratio.origin 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.00000 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=-1145.9700240137715 (Hartree) NormRD= 10.5388210566499 SCF= 2 Eeigen=-1130.7489355031264 (Hartree) NormRD= 16.3057344384165 SCF= 3 Eeigen=-1130.7362578212135 (Hartree) NormRD= 16.2718681048527 SCF= 4 Eeigen=-1124.4100349665355 (Hartree) NormRD= 4.1055160174178 SCF= 5 Eeigen=-1124.3266227075544 (Hartree) NormRD= 0.4870620726365 SCF= 6 Eeigen=-1122.1123710849820 (Hartree) NormRD= 0.0443558046664 SCF= 7 Eeigen=-1123.9073401305502 (Hartree) NormRD= 0.0124137159635 SCF= 8 Eeigen=-1121.6040968232721 (Hartree) NormRD= 0.0094433321222 SCF= 9 Eeigen=-1124.0283739548743 (Hartree) NormRD= 0.0111904879962 SCF= 10 Eeigen=-1122.8075735935688 (Hartree) NormRD= 0.0000368041648 SCF= 11 Eeigen=-1122.7442844054733 (Hartree) NormRD= 0.0000043951956 SCF= 12 Eeigen=-1122.7405511971322 (Hartree) NormRD= 0.0000017376284 SCF= 13 Eeigen=-1122.7401122239271 (Hartree) NormRD= 0.0000002612083 SCF= 14 Eeigen=-1122.7394336927903 (Hartree) NormRD= 0.0000000223134 SCF= 15 Eeigen=-1122.7398211075929 (Hartree) NormRD= 0.0000000022675 SCF= 16 Eeigen=-1122.7393392999049 (Hartree) NormRD= 0.0000000005788 SCF= 17 Eeigen=-1122.7398609520435 (Hartree) NormRD= 0.0000000005311 SCF= 18 Eeigen=-1122.7395291997063 (Hartree) NormRD= 0.0000000000279 SCF= 19 Eeigen=-1122.7395667322023 (Hartree) NormRD= 0.0000000000058 SCF= 20 Eeigen=-1122.7395671036700 (Hartree) NormRD= 0.0000000000057 SCF= 21 Eeigen=-1122.7395671645122 (Hartree) NormRD= 0.0000000000057 SCF= 22 Eeigen=-1122.7395672251751 (Hartree) NormRD= 0.0000000000056 SCF= 23 Eeigen=-1122.7395672856564 (Hartree) NormRD= 0.0000000000056 SCF= 24 Eeigen=-1122.7395673459557 (Hartree) NormRD= 0.0000000000056 SCF= 25 Eeigen=-1122.7395674060726 (Hartree) NormRD= 0.0000000000056 SCF= 26 Eeigen=-1122.7395674660083 (Hartree) NormRD= 0.0000000000056 SCF= 27 Eeigen=-1122.7395675257681 (Hartree) NormRD= 0.0000000000055 SCF= 28 Eeigen=-1122.7395675853472 (Hartree) NormRD= 0.0000000000055 SCF= 29 Eeigen=-1122.7395676447479 (Hartree) NormRD= 0.0000000000055 SCF= 30 Eeigen=-1122.7395677039692 (Hartree) NormRD= 0.0000000000055 SCF= 31 Eeigen=-1122.7395677630132 (Hartree) NormRD= 0.0000000000055 SCF= 32 Eeigen=-1122.7395678218836 (Hartree) NormRD= 0.0000000000054 SCF= 33 Eeigen=-1122.7395678805744 (Hartree) NormRD= 0.0000000000054 SCF= 34 Eeigen=-1122.7395679390925 (Hartree) NormRD= 0.0000000000054 SCF= 35 Eeigen=-1122.7395679974290 (Hartree) NormRD= 0.0000000000054 SCF= 36 Eeigen=-1122.7395680555971 (Hartree) NormRD= 0.0000000000053 SCF= 37 Eeigen=-1122.7395681135881 (Hartree) NormRD= 0.0000000000053 SCF= 38 Eeigen=-1122.7395681714011 (Hartree) NormRD= 0.0000000000053 SCF= 39 Eeigen=-1122.7395682290439 (Hartree) NormRD= 0.0000000000053 SCF= 40 Eeigen=-1122.7395682865115 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -375.1707858938871 n= 2 l= 0 -46.2226768872926 n= 2 l= 1 -40.2773383342684 n= 3 l= 0 -5.3112973100136 n= 3 l= 1 -3.5335982797524 n= 3 l= 2 -0.6002527440664 n= 4 l= 0 -0.2464197894098 n= 4 l= 1 0.0309385994839 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1122.7395682865115 Ekin = 1974.6390403236089 EHart = 843.3198436888663 Exc = -72.8056926381887 Eec = -4687.5929637998752 Etot = Ekin + EHart + Exc + Eec Etot = -1942.4397724255887 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.24531416977010 l mu 0 1 0.61023633901400 l mu 0 2 1.92841171154050 l mu 0 3 3.61555381227433 l mu 0 4 5.53828898526738 l mu 1 0 0.03308164350552 l mu 1 1 0.86723990536850 l mu 1 2 2.17220444167644 l mu 1 3 3.78471281126508 l mu 1 4 5.79741568844947 l mu 2 0 -0.58794713037466 l mu 2 1 0.45183492948893 l mu 2 2 1.48568604165843 l mu 2 3 3.08489927788321 l mu 2 4 5.22321221328473 l mu 3 0 0.78152315843112 l mu 3 1 1.84203351538847 l mu 3 2 3.27583388590867 l mu 3 3 5.10329744708977 l mu 3 4 7.34729093515048 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5