*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Zr6.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 40 max.ocupied.N 5 total.electron 40.0000 valence.electron 12.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.140 grid.num 11000 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 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.30000 local.origin.ratio 3.20000 log.deri.RadF.calc ON log.deri.MinE -2.50000 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 0.01000 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 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-2862.4331437494834 (Hartree) NormRD=11172.8166282534530 SCF= 2 Eeigen=-2498.9877269564286 (Hartree) NormRD=10555.7910232094164 SCF= 3 Eeigen=-2496.6804853376589 (Hartree) NormRD=10159.1633438391473 SCF= 4 Eeigen=-2504.9821510075012 (Hartree) NormRD=2422.1478858616588 SCF= 5 Eeigen=-2209.3492066937083 (Hartree) NormRD=295.9944432657616 SCF= 6 Eeigen=-2172.1929814952632 (Hartree) NormRD= 24.1702705392122 SCF= 7 Eeigen=-2138.9253003049439 (Hartree) NormRD= 0.9727794302841 SCF= 8 Eeigen=-2153.5676023614856 (Hartree) NormRD= 0.1225282093301 SCF= 9 Eeigen=-2144.1902001960334 (Hartree) NormRD= 0.0219976373029 SCF= 10 Eeigen=-2149.8037950210842 (Hartree) NormRD= 0.0082365829621 SCF= 11 Eeigen=-2146.2943759168861 (Hartree) NormRD= 0.0029366143464 SCF= 12 Eeigen=-2148.4690593830896 (Hartree) NormRD= 0.0011352354518 SCF= 13 Eeigen=-2147.1111079837997 (Hartree) NormRD= 0.0004362825546 SCF= 14 Eeigen=-2147.9566067164319 (Hartree) NormRD= 0.0001694691822 SCF= 15 Eeigen=-2147.4288023477975 (Hartree) NormRD= 0.0000660419539 SCF= 16 Eeigen=-2147.7583528117939 (Hartree) NormRD= 0.0000257954910 SCF= 17 Eeigen=-2147.5523496047058 (Hartree) NormRD= 0.0000100738474 SCF= 18 Eeigen=-2147.6810874403891 (Hartree) NormRD= 0.0000039350364 SCF= 19 Eeigen=-2147.6006206262819 (Hartree) NormRD= 0.0000015370804 SCF= 20 Eeigen=-2147.6509046711758 (Hartree) NormRD= 0.0000006003553 SCF= 21 Eeigen=-2147.6194791585613 (Hartree) NormRD= 0.0000002627520 SCF= 22 Eeigen=-2147.6402429567470 (Hartree) NormRD= 0.0000001070481 SCF= 23 Eeigen=-2147.6271125838452 (Hartree) NormRD= 0.0000000362100 SCF= 24 Eeigen=-2147.6348135688736 (Hartree) NormRD= 0.0000000159971 SCF= 25 Eeigen=-2147.6296965304095 (Hartree) NormRD= 0.0000000061238 SCF= 26 Eeigen=-2147.6327081664458 (Hartree) NormRD= 0.0000000021982 SCF= 27 Eeigen=-2147.6308467374270 (Hartree) NormRD= 0.0000000008371 SCF= 28 Eeigen=-2147.6320100876474 (Hartree) NormRD= 0.0000000003226 SCF= 29 Eeigen=-2147.6314034437287 (Hartree) NormRD= 0.0000000000417 SCF= 30 Eeigen=-2147.6314741461779 (Hartree) NormRD= 0.0000000000131 SCF= 31 Eeigen=-2147.6314757991772 (Hartree) NormRD= 0.0000000000126 SCF= 32 Eeigen=-2147.6314759795378 (Hartree) NormRD= 0.0000000000126 SCF= 33 Eeigen=-2147.6314761595372 (Hartree) NormRD= 0.0000000000125 SCF= 34 Eeigen=-2147.6314763391533 (Hartree) NormRD= 0.0000000000125 SCF= 35 Eeigen=-2147.6314765184129 (Hartree) NormRD= 0.0000000000124 SCF= 36 Eeigen=-2147.6314766973242 (Hartree) NormRD= 0.0000000000124 SCF= 37 Eeigen=-2147.6314768758507 (Hartree) NormRD= 0.0000000000123 SCF= 38 Eeigen=-2147.6314770540157 (Hartree) NormRD= 0.0000000000123 SCF= 39 Eeigen=-2147.6314772318265 (Hartree) NormRD= 0.0000000000122 SCF= 40 Eeigen=-2147.6314774092780 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -653.6985439321190 n= 2 l= 0 -90.5733647176801 n= 2 l= 1 -80.8676761440121 n= 3 l= 0 -14.7620259789430 n= 3 l= 1 -11.6214299850907 n= 3 l= 2 -6.3522165773750 n= 4 l= 0 -1.9391094874872 n= 4 l= 1 -1.1400384848809 n= 4 l= 2 -0.0838217124955 n= 5 l= 0 -0.1103561470881 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2147.6314774092780 Ekin = 3698.6522695676172 EHart = 1484.3674272018741 Exc = -110.1430870198893 Eec = -8669.0305383001632 Etot = Ekin + EHart + Exc + Eec Etot = -3596.1539285505614 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.93713771778589 l mu 0 1 -0.11198654656745 l mu 0 2 0.44874629531275 l mu 0 3 1.32984460013826 l mu 0 4 2.51145310180269 l mu 1 0 -1.13683984266354 l mu 1 1 0.04283406104136 l mu 1 2 0.63523961247126 l mu 1 3 1.55955508037148 l mu 1 4 2.78129085186396 l mu 2 0 -0.08214534487745 l mu 2 1 0.33312227087283 l mu 2 2 1.01948958433665 l mu 2 3 1.99526468717338 l mu 2 4 3.24512063031369 l mu 3 0 0.37991923814221 l mu 3 1 0.90040042312041 l mu 3 2 1.61847408554294 l mu 3 3 2.59172066440177 l mu 3 4 3.83528272265069 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5