*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pd7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 46 max.ocupied.N 5 total.electron 46.0000 valence.electron 18.0000 <<< 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 1.30000 local.origin.ratio 3.00000 log.deri.RadF.calc OFF 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 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-4213.5096339529482 (Hartree) NormRD=19821.2461686134811 SCF= 2 Eeigen=-3530.2659987263310 (Hartree) NormRD=18751.9998802855735 SCF= 3 Eeigen=-3471.8136536642446 (Hartree) NormRD=18641.2162606190359 SCF= 4 Eeigen=-3521.6134588535820 (Hartree) NormRD=6360.3570403070999 SCF= 5 Eeigen=-3293.6082612268833 (Hartree) NormRD=2033.0556923739596 SCF= 6 Eeigen=-3166.2377492909604 (Hartree) NormRD=676.6717301128560 SCF= 7 Eeigen=-3077.1469577203552 (Hartree) NormRD=234.2814973333997 SCF= 8 Eeigen=-3053.1119233170821 (Hartree) NormRD= 81.1715635428168 SCF= 9 Eeigen=-3044.2277183196570 (Hartree) NormRD= 28.1489509940214 SCF= 10 Eeigen=-3039.2306260649989 (Hartree) NormRD= 9.7888729144019 SCF= 11 Eeigen=-3036.3980668584290 (Hartree) NormRD= 3.4131101801372 SCF= 12 Eeigen=-3034.7838194625615 (Hartree) NormRD= 1.1930183287331 SCF= 13 Eeigen=-3033.8562281471350 (Hartree) NormRD= 0.4179119808858 SCF= 14 Eeigen=-3033.3207096598699 (Hartree) NormRD= 0.1466926971810 SCF= 15 Eeigen=-3033.0105698913480 (Hartree) NormRD= 0.0515831929605 SCF= 16 Eeigen=-3032.8306802974048 (Hartree) NormRD= 0.0181679565282 SCF= 17 Eeigen=-3032.7262148748905 (Hartree) NormRD= 0.0064079569748 SCF= 18 Eeigen=-3032.6655231761142 (Hartree) NormRD= 0.0022629393500 SCF= 19 Eeigen=-3032.6301780530730 (Hartree) NormRD= 0.0008000129807 SCF= 20 Eeigen=-3032.6095843676080 (Hartree) NormRD= 0.0002830926967 SCF= 21 Eeigen=-3032.5975758281738 (Hartree) NormRD= 0.0001002559996 SCF= 22 Eeigen=-3032.5905710674301 (Hartree) NormRD= 0.0000355297160 SCF= 23 Eeigen=-3032.5864819554495 (Hartree) NormRD= 0.0000125987228 SCF= 24 Eeigen=-3032.5840948106857 (Hartree) NormRD= 0.0000044696559 SCF= 25 Eeigen=-3032.5827009891204 (Hartree) NormRD= 0.0000015863482 SCF= 26 Eeigen=-3032.5818871966362 (Hartree) NormRD= 0.0000005632073 SCF= 27 Eeigen=-3032.5814121328135 (Hartree) NormRD= 0.0000002000163 SCF= 28 Eeigen=-3032.5811335564399 (Hartree) NormRD= 0.0000000710444 SCF= 29 Eeigen=-3032.5809730458050 (Hartree) NormRD= 0.0000000252399 SCF= 30 Eeigen=-3032.5808786560128 (Hartree) NormRD= 0.0000000089680 SCF= 31 Eeigen=-3032.5808238167210 (Hartree) NormRD= 0.0000000031867 SCF= 32 Eeigen=-3032.5807918659611 (Hartree) NormRD= 0.0000000011325 SCF= 33 Eeigen=-3032.5807732870253 (Hartree) NormRD= 0.0000000004025 SCF= 34 Eeigen=-3032.5807624907079 (Hartree) NormRD= 0.0000000001430 SCF= 35 Eeigen=-3032.5807599688860 (Hartree) NormRD= 0.0000000001003 SCF= 36 Eeigen=-3032.5807596692111 (Hartree) NormRD= 0.0000000000957 SCF= 37 Eeigen=-3032.5807596398695 (Hartree) NormRD= 0.0000000000953 SCF= 38 Eeigen=-3032.5807596271975 (Hartree) NormRD= 0.0000000000951 SCF= 39 Eeigen=-3032.5807596145437 (Hartree) NormRD= 0.0000000000949 SCF= 40 Eeigen=-3032.5807596019049 (Hartree) NormRD= 0.0000000000947 SCF= 41 Eeigen=-3032.5807595892766 (Hartree) NormRD= 0.0000000000945 SCF= 42 Eeigen=-3032.5807595766555 (Hartree) NormRD= 0.0000000000943 SCF= 43 Eeigen=-3032.5807595640599 (Hartree) NormRD= 0.0000000000941 SCF= 44 Eeigen=-3032.5807595514598 (Hartree) NormRD= 0.0000000000939 SCF= 45 Eeigen=-3032.5807595388742 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -886.1810571925303 n= 2 l= 0 -129.5674833806978 n= 2 l= 1 -116.3489317459552 n= 3 l= 0 -23.4249096563496 n= 3 l= 1 -19.1073839303356 n= 3 l= 2 -12.0719640038391 n= 4 l= 0 -3.2374114465745 n= 4 l= 1 -1.9989288726761 n= 4 l= 2 -0.2392996084444 n= 5 l= 0 -0.1542323783774 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3032.5807595388742 Ekin = 5233.9092426913930 EHart = 2055.4280070918112 Exc = -139.1799648927185 Eec = -12192.8093156848427 Etot = Ekin + EHart + Exc + Eec Etot = -5042.6520307943565 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -3.23592253438251 l mu 0 1 -0.16305167399598 l mu 0 2 0.27660779132586 l mu 0 3 0.94952119850343 l mu 0 4 1.88599490673618 l mu 1 0 -1.99581075684797 l mu 1 1 0.01233192701553 l mu 1 2 0.44446271700312 l mu 1 3 1.16102518155115 l mu 1 4 2.13999070832139 l mu 2 0 -0.23692907174149 l mu 2 1 0.24173875934192 l mu 2 2 0.77426940797147 l mu 2 3 1.56268596318060 l mu 2 4 2.59585591558623 l mu 3 0 0.38389911572852 l mu 3 1 0.87699500911225 l mu 3 2 1.49186026788758 l mu 3 3 2.26797982256388 l mu 3 4 3.27665513744810 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5