*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Dy7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 66 max.ocupied.N 6 total.electron 66.0000 valence.electron 20.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.197 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.60000 local.origin.ratio 3.80000 log.deri.RadF.calc ON log.deri.MinE -3.50000 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 0.01000 pcc.ratio.origin 6.00000 <<< 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 3.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-8474.8922156726658 (Hartree) NormRD=100104.3737229354738 SCF= 2 Eeigen=-8182.3789190814268 (Hartree) NormRD=95868.5309003928123 SCF= 3 Eeigen=-8174.8179673443756 (Hartree) NormRD=91085.4889333582832 SCF= 4 Eeigen=-8239.1138859423063 (Hartree) NormRD=30783.4897977425098 SCF= 5 Eeigen=-7775.2043078006645 (Hartree) NormRD=9519.7532517972031 SCF= 6 Eeigen=-7530.3989531671987 (Hartree) NormRD=3232.0975501570183 SCF= 7 Eeigen=-7476.8608912099935 (Hartree) NormRD=1099.7769087505683 SCF= 8 Eeigen=-7478.3918084607858 (Hartree) NormRD=376.6382803024132 SCF= 9 Eeigen=-7476.3349826996609 (Hartree) NormRD=130.3747274917050 SCF= 10 Eeigen=-7475.2339616696308 (Hartree) NormRD= 45.4664019172002 SCF= 11 Eeigen=-7473.6322202077909 (Hartree) NormRD= 15.9438937783224 SCF= 12 Eeigen=-7472.6868710227491 (Hartree) NormRD= 5.6126193091759 SCF= 13 Eeigen=-7471.8422673882906 (Hartree) NormRD= 1.9817261641115 SCF= 14 Eeigen=-7471.3830302785509 (Hartree) NormRD= 0.7011479316765 SCF= 15 Eeigen=-7471.0206050560046 (Hartree) NormRD= 0.2484692164640 SCF= 16 Eeigen=-7470.8333800462324 (Hartree) NormRD= 0.0881681693255 SCF= 17 Eeigen=-7470.6912287181694 (Hartree) NormRD= 0.0313146895867 SCF= 18 Eeigen=-7470.6208447476056 (Hartree) NormRD= 0.0111316396758 SCF= 19 Eeigen=-7470.5675124036152 (Hartree) NormRD= 0.0039589813442 SCF= 20 Eeigen=-7470.5421519896345 (Hartree) NormRD= 0.0014088657653 SCF= 21 Eeigen=-7470.5226774101620 (Hartree) NormRD= 0.0005014742846 SCF= 22 Eeigen=-7470.5138086679372 (Hartree) NormRD= 0.0001785770256 SCF= 23 Eeigen=-7470.5068102219448 (Hartree) NormRD= 0.0000635932111 SCF= 24 Eeigen=-7470.5037773593422 (Hartree) NormRD= 0.0000226548471 SCF= 25 Eeigen=-7470.5012871803137 (Hartree) NormRD= 0.0000080696507 SCF= 26 Eeigen=-7470.5002706889873 (Hartree) NormRD= 0.0000028754320 SCF= 27 Eeigen=-7470.4993903939494 (Hartree) NormRD= 0.0000010243319 SCF= 28 Eeigen=-7470.4990565432399 (Hartree) NormRD= 0.0000003650384 SCF= 29 Eeigen=-7470.4987466088769 (Hartree) NormRD= 0.0000001300399 SCF= 30 Eeigen=-7470.4986394439611 (Hartree) NormRD= 0.0000000463440 SCF= 31 Eeigen=-7470.4985305795899 (Hartree) NormRD= 0.0000000165083 SCF= 32 Eeigen=-7470.4984971559206 (Hartree) NormRD= 0.0000000058833 SCF= 33 Eeigen=-7470.4984589604719 (Hartree) NormRD= 0.0000000020955 SCF= 34 Eeigen=-7470.4984489435437 (Hartree) NormRD= 0.0000000007468 SCF= 35 Eeigen=-7470.4984355448196 (Hartree) NormRD= 0.0000000002659 SCF= 36 Eeigen=-7470.4984334367919 (Hartree) NormRD= 0.0000000001299 SCF= 37 Eeigen=-7470.4984325973182 (Hartree) NormRD= 0.0000000001100 SCF= 38 Eeigen=-7470.4984325010819 (Hartree) NormRD= 0.0000000001077 SCF= 39 Eeigen=-7470.4984324906518 (Hartree) NormRD= 0.0000000001074 SCF= 40 Eeigen=-7470.4984324814568 (Hartree) NormRD= 0.0000000001072 SCF= 41 Eeigen=-7470.4984324723118 (Hartree) NormRD= 0.0000000001070 SCF= 42 Eeigen=-7470.4984324631569 (Hartree) NormRD= 0.0000000001068 SCF= 43 Eeigen=-7470.4984324540164 (Hartree) NormRD= 0.0000000001066 SCF= 44 Eeigen=-7470.4984324448869 (Hartree) NormRD= 0.0000000001064 SCF= 45 Eeigen=-7470.4984324357738 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1962.1552617031148 n= 2 l= 0 -327.0478798147235 n= 2 l= 1 -291.1979380069056 n= 3 l= 0 -72.7435491261818 n= 3 l= 1 -61.7640438835621 n= 3 l= 2 -47.0388695167489 n= 4 l= 0 -14.3162324178311 n= 4 l= 1 -10.6942756850554 n= 4 l= 2 -5.5964766561916 n= 4 l= 3 -0.0601908104533 n= 5 l= 0 -1.7471866573802 n= 5 l= 1 -0.8997388131221 n= 6 l= 0 -0.0934324157506 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -7470.4984324357738 Ekin = 13117.7182569537908 EHart = 4753.9121541353943 Exc = -255.7708667664832 Eec = -29756.6230883665849 Etot = Ekin + EHart + Exc + Eec Etot = -12140.7635440438826 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.74588556060067 l mu 0 1 -0.09589387659947 l mu 0 2 0.38464077091182 l mu 0 3 1.14221894283828 l mu 0 4 2.15629321137430 l mu 1 0 -0.89796520418528 l mu 1 1 0.04991204592898 l mu 1 2 0.57409602716573 l mu 1 3 1.38130817046364 l mu 1 4 2.43863493246246 l mu 2 0 -0.00190965881543 l mu 2 1 0.33743890034051 l mu 2 2 0.95499120243301 l mu 2 3 1.82798077220403 l mu 2 4 2.93809014612150 l mu 3 0 -0.04525433260523 l mu 3 1 0.34393190465923 l mu 3 2 0.88514289267062 l mu 3 3 1.67324351284446 l mu 3 4 2.73301260035833 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5