*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Tc5.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 43 max.ocupied.N 5 total.electron 43.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 1.946 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 0.40000 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 ON log.deri.MinE -2.50000 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 3.00000 <<< 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 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-3511.0053597986243 (Hartree) NormRD=15076.8183833856438 SCF= 2 Eeigen=-2978.7941375822288 (Hartree) NormRD=14277.3252804774947 SCF= 3 Eeigen=-2960.1373803458041 (Hartree) NormRD=13867.3123120765031 SCF= 4 Eeigen=-2973.6751439724421 (Hartree) NormRD=4714.5101200114304 SCF= 5 Eeigen=-2708.9178974739093 (Hartree) NormRD=1458.6076085998723 SCF= 6 Eeigen=-2620.6820287210940 (Hartree) NormRD=498.9889398846460 SCF= 7 Eeigen=-2588.8170075063581 (Hartree) NormRD=170.9084372995945 SCF= 8 Eeigen=-2577.8457721582054 (Hartree) NormRD= 58.7069169502773 SCF= 9 Eeigen=-2573.0218119818260 (Hartree) NormRD= 20.2682930919564 SCF= 10 Eeigen=-2570.1383550021742 (Hartree) NormRD= 7.0355125258266 SCF= 11 Eeigen=-2568.2637235710336 (Hartree) NormRD= 2.4531669418091 SCF= 12 Eeigen=-2567.0599754597692 (Hartree) NormRD= 0.8584111748607 SCF= 13 Eeigen=-2566.3024095735454 (Hartree) NormRD= 0.3012858792609 SCF= 14 Eeigen=-2565.8332960096682 (Hartree) NormRD= 0.1059794548509 SCF= 15 Eeigen=-2565.5457865093849 (Hartree) NormRD= 0.0373530855942 SCF= 16 Eeigen=-2565.3706116977924 (Hartree) NormRD= 0.0131863853475 SCF= 17 Eeigen=-2565.2645584126431 (Hartree) NormRD= 0.0046613884447 SCF= 18 Eeigen=-2565.2005485553877 (Hartree) NormRD= 0.0016496674082 SCF= 19 Eeigen=-2565.1620032213445 (Hartree) NormRD= 0.0005843654854 SCF= 20 Eeigen=-2565.1388364567633 (Hartree) NormRD= 0.0002071606155 SCF= 21 Eeigen=-2565.1249301835924 (Hartree) NormRD= 0.0000734855417 SCF= 22 Eeigen=-2565.1165925642667 (Hartree) NormRD= 0.0000260804566 SCF= 23 Eeigen=-2565.1115983825871 (Hartree) NormRD= 0.0000092597944 SCF= 24 Eeigen=-2565.1086093107047 (Hartree) NormRD= 0.0000032886789 SCF= 25 Eeigen=-2565.1068215914797 (Hartree) NormRD= 0.0000011682685 SCF= 26 Eeigen=-2565.1057530690778 (Hartree) NormRD= 0.0000004150852 SCF= 27 Eeigen=-2565.1051147871945 (Hartree) NormRD= 0.0000001474967 SCF= 28 Eeigen=-2565.1047337176556 (Hartree) NormRD= 0.0000000524153 SCF= 29 Eeigen=-2565.1045063265401 (Hartree) NormRD= 0.0000000186273 SCF= 30 Eeigen=-2565.1043707038589 (Hartree) NormRD= 0.0000000066198 SCF= 31 Eeigen=-2565.1042898517794 (Hartree) NormRD= 0.0000000023525 SCF= 32 Eeigen=-2565.1042416726850 (Hartree) NormRD= 0.0000000008360 SCF= 33 Eeigen=-2565.1042129752996 (Hartree) NormRD= 0.0000000002971 SCF= 34 Eeigen=-2565.1041986912114 (Hartree) NormRD= 0.0000000001303 SCF= 35 Eeigen=-2565.1041958840110 (Hartree) NormRD= 0.0000000001055 SCF= 36 Eeigen=-2565.1041955549745 (Hartree) NormRD= 0.0000000001027 SCF= 37 Eeigen=-2565.1041955207188 (Hartree) NormRD= 0.0000000001025 SCF= 38 Eeigen=-2565.1041954956745 (Hartree) NormRD= 0.0000000001023 SCF= 39 Eeigen=-2565.1041954706529 (Hartree) NormRD= 0.0000000001020 SCF= 40 Eeigen=-2565.1041954456546 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -765.0384571782815 n= 2 l= 0 -108.9976408197068 n= 2 l= 1 -97.6602970298496 n= 3 l= 0 -18.7518574262608 n= 3 l= 1 -15.0536647909807 n= 3 l= 2 -8.9264635873023 n= 4 l= 0 -2.4574066273468 n= 4 l= 1 -1.4494042532207 n= 4 l= 2 -0.0597708760238 n= 5 l= 0 -0.0100137689904 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2565.1041954456546 Ekin = 4425.0272297283436 EHart = 1758.1007280290896 Exc = -124.3367549396025 Eec = -10341.5062774187918 Etot = Ekin + EHart + Exc + Eec Etot = -4282.7150746009611 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.45535000331292 l mu 0 1 -0.01411807089609 l mu 0 2 0.98757762576234 l mu 0 3 2.55669380139355 l mu 0 4 4.59620873642305 l mu 1 0 -1.44646682380317 l mu 1 1 0.21093260168033 l mu 1 2 1.28245866405826 l mu 1 3 2.91600072235790 l mu 1 4 5.02974404095699 l mu 2 0 -0.05755845941717 l mu 2 1 0.65288317841628 l mu 2 2 1.86010379473240 l mu 2 3 3.56628149903583 l mu 2 4 5.74757867468537 l mu 3 0 0.70625011235932 l mu 3 1 1.54123931608283 l mu 3 2 2.72342821470057 l mu 3 3 4.40004997163046 l mu 3 4 6.58539117486834 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5