*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pd6.0 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 2.079 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 6.00000 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=-4213.4902472656795 (Hartree) NormRD=19816.8378646243909 SCF= 2 Eeigen=-3530.2335874463279 (Hartree) NormRD=18753.4798088069583 SCF= 3 Eeigen=-3471.7601451660853 (Hartree) NormRD=18637.6513228232689 SCF= 4 Eeigen=-3521.2889779775351 (Hartree) NormRD=6359.5253002542022 SCF= 5 Eeigen=-3293.6368093481856 (Hartree) NormRD=2032.3896400432429 SCF= 6 Eeigen=-3166.0927717899572 (Hartree) NormRD=676.4571933350919 SCF= 7 Eeigen=-3077.0753088617425 (Hartree) NormRD=234.2137429317943 SCF= 8 Eeigen=-3052.9802785585493 (Hartree) NormRD= 81.1551259336066 SCF= 9 Eeigen=-3043.9257543080198 (Hartree) NormRD= 28.1467860114214 SCF= 10 Eeigen=-3038.7585087321463 (Hartree) NormRD= 9.7894883056396 SCF= 11 Eeigen=-3035.7790871108409 (Hartree) NormRD= 3.4138033646242 SCF= 12 Eeigen=-3034.0562707748113 (Hartree) NormRD= 1.1933033342574 SCF= 13 Eeigen=-3033.0537311229064 (Hartree) NormRD= 0.4181164658089 SCF= 14 Eeigen=-3032.4682470974226 (Hartree) NormRD= 0.1467767726083 SCF= 15 Eeigen=-3032.1251380302788 (Hartree) NormRD= 0.0516170025284 SCF= 16 Eeigen=-3031.9240374630290 (Hartree) NormRD= 0.0181814275517 SCF= 17 Eeigen=-3031.8061162954632 (Hartree) NormRD= 0.0064131547713 SCF= 18 Eeigen=-3031.7366571490870 (Hartree) NormRD= 0.0022649269190 SCF= 19 Eeigen=-3031.6957785378931 (Hartree) NormRD= 0.0008007648065 SCF= 20 Eeigen=-3031.6717640200709 (Hartree) NormRD= 0.0002833741414 SCF= 21 Eeigen=-3031.6576131061961 (Hartree) NormRD= 0.0001003606493 SCF= 22 Eeigen=-3031.6492752819718 (Hartree) NormRD= 0.0000355943862 SCF= 23 Eeigen=-3031.6440223464624 (Hartree) NormRD= 0.0000126196672 SCF= 24 Eeigen=-3031.6409955184254 (Hartree) NormRD= 0.0000044765383 SCF= 25 Eeigen=-3031.6392620174784 (Hartree) NormRD= 0.0000015886348 SCF= 26 Eeigen=-3031.6382379061138 (Hartree) NormRD= 0.0000005639657 SCF= 27 Eeigen=-3031.6376368265232 (Hartree) NormRD= 0.0000001998695 SCF= 28 Eeigen=-3031.6377032815617 (Hartree) NormRD= 0.0000000720571 SCF= 29 Eeigen=-3031.6371950737230 (Hartree) NormRD= 0.0000000254081 SCF= 30 Eeigen=-3031.6370659207487 (Hartree) NormRD= 0.0000000090101 SCF= 31 Eeigen=-3031.6369730558276 (Hartree) NormRD= 0.0000000031964 SCF= 32 Eeigen=-3031.6368411498879 (Hartree) NormRD= 0.0000000011330 SCF= 33 Eeigen=-3031.6368230869034 (Hartree) NormRD= 0.0000000004026 SCF= 34 Eeigen=-3031.6368030613412 (Hartree) NormRD= 0.0000000001430 SCF= 35 Eeigen=-3031.6367988516736 (Hartree) NormRD= 0.0000000001003 SCF= 36 Eeigen=-3031.6367983440205 (Hartree) NormRD= 0.0000000000957 SCF= 37 Eeigen=-3031.6367982942497 (Hartree) NormRD= 0.0000000000952 SCF= 38 Eeigen=-3031.6367982727693 (Hartree) NormRD= 0.0000000000950 SCF= 39 Eeigen=-3031.6367982513025 (Hartree) NormRD= 0.0000000000948 SCF= 40 Eeigen=-3031.6367982298448 (Hartree) NormRD= 0.0000000000947 SCF= 41 Eeigen=-3031.6367982084248 (Hartree) NormRD= 0.0000000000945 SCF= 42 Eeigen=-3031.6367981870289 (Hartree) NormRD= 0.0000000000943 SCF= 43 Eeigen=-3031.6367981656372 (Hartree) NormRD= 0.0000000000941 SCF= 44 Eeigen=-3031.6367981442768 (Hartree) NormRD= 0.0000000000939 SCF= 45 Eeigen=-3031.6367981229387 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -886.1540736495538 n= 2 l= 0 -129.5457582831735 n= 2 l= 1 -116.3274949140331 n= 3 l= 0 -23.4044144940854 n= 3 l= 1 -19.0864748517685 n= 3 l= 2 -12.0517704915056 n= 4 l= 0 -3.2175802793649 n= 4 l= 1 -1.9791545810967 n= 4 l= 2 -0.2209172655286 n= 5 l= 0 -0.1284383243806 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3031.6367981229387 Ekin = 5234.0447729274565 EHart = 2056.3088250388910 Exc = -139.2047157442443 Eec = -12193.7303599412662 Etot = Ekin + EHart + Exc + Eec Etot = -5042.5814777191626 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -3.21610690809524 l mu 0 1 -0.13822493577038 l mu 0 2 0.47131695412407 l mu 0 3 1.44149245853156 l mu 0 4 2.75887046811088 l mu 1 0 -1.97607554758551 l mu 1 1 0.06019280203033 l mu 1 2 0.69242068063326 l mu 1 3 1.72040697768579 l mu 1 4 3.09978953612338 l mu 2 0 -0.21856191656105 l mu 2 1 0.36042002047949 l mu 2 2 1.12215013746675 l mu 2 3 2.23383266285336 l mu 2 4 3.68103015698393 l mu 3 0 0.51901193709557 l mu 3 1 1.15512227577974 l mu 3 2 1.95130461138715 l mu 3 3 3.02942511603948 l mu 3 4 4.45796923389970 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5