*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name In6.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 49 max.ocupied.N 5 total.electron 49.0000 valence.electron 19.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.140 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 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 3.20000 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 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=-4970.5213102871030 (Hartree) NormRD=25561.4673265928395 SCF= 2 Eeigen=-4121.6174547420987 (Hartree) NormRD=24373.7600087092942 SCF= 3 Eeigen=-4018.2995440779687 (Hartree) NormRD=24387.6773443979400 SCF= 4 Eeigen=-4012.5474070575801 (Hartree) NormRD=23806.5133058180581 SCF= 5 Eeigen=-4045.9704449211431 (Hartree) NormRD=8077.8413029432168 SCF= 6 Eeigen=-3712.5571659264288 (Hartree) NormRD=2478.8866014234322 SCF= 7 Eeigen=-3618.3760757770710 (Hartree) NormRD=845.2355376894017 SCF= 8 Eeigen=-3583.1124374821934 (Hartree) NormRD=288.9932986573569 SCF= 9 Eeigen=-3569.6059845207046 (Hartree) NormRD= 99.2087474257213 SCF= 10 Eeigen=-3563.0642137804975 (Hartree) NormRD= 34.2711563589378 SCF= 11 Eeigen=-3559.2669137015678 (Hartree) NormRD= 11.9078282047828 SCF= 12 Eeigen=-3556.9604322440937 (Hartree) NormRD= 4.1567649279420 SCF= 13 Eeigen=-3555.5627953194839 (Hartree) NormRD= 1.4561648218621 SCF= 14 Eeigen=-3554.7231812558944 (Hartree) NormRD= 0.5115987200263 SCF= 15 Eeigen=-3554.2236450912028 (Hartree) NormRD= 0.1801078133278 SCF= 16 Eeigen=-3553.9278488219147 (Hartree) NormRD= 0.0635208953499 SCF= 17 Eeigen=-3553.7529055620457 (Hartree) NormRD= 0.0224348197656 SCF= 18 Eeigen=-3553.6504099002464 (Hartree) NormRD= 0.0079333866783 SCF= 19 Eeigen=-3553.5901124138695 (Hartree) NormRD= 0.0028083014267 SCF= 20 Eeigen=-3553.5547458067213 (Hartree) NormRD= 0.0009949720603 SCF= 21 Eeigen=-3553.5340138433135 (Hartree) NormRD= 0.0003527804808 SCF= 22 Eeigen=-3553.5218613235688 (Hartree) NormRD= 0.0001251634226 SCF= 23 Eeigen=-3553.5147384728230 (Hartree) NormRD= 0.0000444312598 SCF= 24 Eeigen=-3553.5105618756029 (Hartree) NormRD= 0.0000157798388 SCF= 25 Eeigen=-3553.5081124177559 (Hartree) NormRD= 0.0000056064528 SCF= 26 Eeigen=-3553.5066755211556 (Hartree) NormRD= 0.0000019925912 SCF= 27 Eeigen=-3553.5058324174361 (Hartree) NormRD= 0.0000007083841 SCF= 28 Eeigen=-3553.5053376298524 (Hartree) NormRD= 0.0000002518999 SCF= 29 Eeigen=-3553.5050448103029 (Hartree) NormRD= 0.0000000895862 SCF= 30 Eeigen=-3553.5048761337757 (Hartree) NormRD= 0.0000000318671 SCF= 31 Eeigen=-3553.5047763549401 (Hartree) NormRD= 0.0000000113369 SCF= 32 Eeigen=-3553.5047177637339 (Hartree) NormRD= 0.0000000040335 SCF= 33 Eeigen=-3553.5046833736515 (Hartree) NormRD= 0.0000000014352 SCF= 34 Eeigen=-3553.5046631922919 (Hartree) NormRD= 0.0000000005107 SCF= 35 Eeigen=-3553.5046513521424 (Hartree) NormRD= 0.0000000001817 SCF= 36 Eeigen=-3553.5046478058957 (Hartree) NormRD= 0.0000000001145 SCF= 37 Eeigen=-3553.5046472976396 (Hartree) NormRD= 0.0000000001061 SCF= 38 Eeigen=-3553.5046472416557 (Hartree) NormRD= 0.0000000001052 SCF= 39 Eeigen=-3553.5046472285126 (Hartree) NormRD= 0.0000000001050 SCF= 40 Eeigen=-3553.5046472154504 (Hartree) NormRD= 0.0000000001048 SCF= 41 Eeigen=-3553.5046472023628 (Hartree) NormRD= 0.0000000001046 SCF= 42 Eeigen=-3553.5046471893015 (Hartree) NormRD= 0.0000000001044 SCF= 43 Eeigen=-3553.5046471762416 (Hartree) NormRD= 0.0000000001042 SCF= 44 Eeigen=-3553.5046471632072 (Hartree) NormRD= 0.0000000001040 SCF= 45 Eeigen=-3553.5046471501773 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1017.3451988072698 n= 2 l= 0 -152.3928999382789 n= 2 l= 1 -137.0014128212426 n= 3 l= 0 -28.8542061983164 n= 3 l= 1 -23.8430952606855 n= 3 l= 2 -15.8468113642026 n= 4 l= 0 -4.3355909671956 n= 4 l= 1 -2.8377915462159 n= 4 l= 2 -0.6479657457978 n= 5 l= 0 -0.2776615692855 n= 5 l= 1 -0.0519633206173 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3553.5046471501773 Ekin = 6131.8644766624084 EHart = 2374.6106668699763 Exc = -154.5928118631552 Eec = -14229.5846582824597 Etot = Ekin + EHart + Exc + Eec Etot = -5877.7023266132301 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.27682514134195 l mu 0 1 0.26646324848114 l mu 0 2 1.03213240573788 l mu 0 3 2.06316478870666 l mu 0 4 3.26213846449090 l mu 1 0 -2.83391456794427 l mu 1 1 -0.05318154110002 l mu 1 2 0.44143537869360 l mu 1 3 1.25791439068426 l mu 1 4 2.38176053455191 l mu 2 0 -0.64388569152152 l mu 2 1 0.22662780013020 l mu 2 2 0.81132661039742 l mu 2 3 1.70752483783053 l mu 2 4 2.89469914452525 l mu 3 0 0.41812832145372 l mu 3 1 0.95116546251335 l mu 3 2 1.61023431271472 l mu 3 3 2.49009040264579 l mu 3 4 3.66759615050475 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5