*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name I9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 53 max.ocupied.N 5 total.electron 53.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.398 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 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.40000 local.origin.ratio 3.50000 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 9.00000 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=-4827.0500001636601 (Hartree) NormRD=35851.3134863512023 SCF= 2 Eeigen=-4824.6019973734274 (Hartree) NormRD=35814.9080709426271 SCF= 3 Eeigen=-4976.9999739992491 (Hartree) NormRD=12056.3469331662072 SCF= 4 Eeigen=-4824.6228404353378 (Hartree) NormRD=4115.0161911322411 SCF= 5 Eeigen=-4459.2250899453766 (Hartree) NormRD=1250.6352994436472 SCF= 6 Eeigen=-4445.7928723646755 (Hartree) NormRD=479.0891194212883 SCF= 7 Eeigen=-4390.3855380741570 (Hartree) NormRD=166.2610451045842 SCF= 8 Eeigen=-4368.8862638892242 (Hartree) NormRD= 57.9258319274946 SCF= 9 Eeigen=-4359.2959861948684 (Hartree) NormRD= 20.2240534165867 SCF= 10 Eeigen=-4354.6737141648618 (Hartree) NormRD= 7.0722032693644 SCF= 11 Eeigen=-4352.3259893608365 (Hartree) NormRD= 2.4765241466962 SCF= 12 Eeigen=-4351.0838024444929 (Hartree) NormRD= 0.8685125187583 SCF= 13 Eeigen=-4350.4067601541155 (Hartree) NormRD= 0.3049352433463 SCF= 14 Eeigen=-4350.0298705204705 (Hartree) NormRD= 0.1071919772174 SCF= 15 Eeigen=-4349.8174373165939 (Hartree) NormRD= 0.0377275986111 SCF= 16 Eeigen=-4349.6961236061725 (Hartree) NormRD= 0.0132926481653 SCF= 17 Eeigen=-4349.6267411588306 (Hartree) NormRD= 0.0046883812081 SCF= 18 Eeigen=-4349.5867676601119 (Hartree) NormRD= 0.0016552616532 SCF= 19 Eeigen=-4349.5636116615133 (Hartree) NormRD= 0.0005849440270 SCF= 20 Eeigen=-4349.5501379047164 (Hartree) NormRD= 0.0002068885292 SCF= 21 Eeigen=-4349.5422686171805 (Hartree) NormRD= 0.0000732323414 SCF= 22 Eeigen=-4349.5376581889386 (Hartree) NormRD= 0.0000259408209 SCF= 23 Eeigen=-4349.5349500326638 (Hartree) NormRD= 0.0000091949434 SCF= 24 Eeigen=-4349.5333558984112 (Hartree) NormRD= 0.0000032611443 SCF= 25 Eeigen=-4349.5324159366965 (Hartree) NormRD= 0.0000011572276 SCF= 26 Eeigen=-4349.5318609698115 (Hartree) NormRD= 0.0000004108364 SCF= 27 Eeigen=-4349.5315329848563 (Hartree) NormRD= 0.0000001461347 SCF= 28 Eeigen=-4349.5316893774470 (Hartree) NormRD= 0.0000000519242 SCF= 29 Eeigen=-4349.5312611989411 (Hartree) NormRD= 0.0000000184183 SCF= 30 Eeigen=-4349.5311531091620 (Hartree) NormRD= 0.0000000065468 SCF= 31 Eeigen=-4349.5311110695466 (Hartree) NormRD= 0.0000000023279 SCF= 32 Eeigen=-4349.5310892365051 (Hartree) NormRD= 0.0000000008279 SCF= 33 Eeigen=-4349.5310766006114 (Hartree) NormRD= 0.0000000002945 SCF= 34 Eeigen=-4349.5310703672121 (Hartree) NormRD= 0.0000000001306 SCF= 35 Eeigen=-4349.5310691407158 (Hartree) NormRD= 0.0000000001061 SCF= 36 Eeigen=-4349.5310689962262 (Hartree) NormRD= 0.0000000001034 SCF= 37 Eeigen=-4349.5310689810785 (Hartree) NormRD= 0.0000000001032 SCF= 38 Eeigen=-4349.5310689698908 (Hartree) NormRD= 0.0000000001029 SCF= 39 Eeigen=-4349.5310689587313 (Hartree) NormRD= 0.0000000001027 SCF= 40 Eeigen=-4349.5310689475573 (Hartree) NormRD= 0.0000000001025 SCF= 41 Eeigen=-4349.5310689363978 (Hartree) NormRD= 0.0000000001023 SCF= 42 Eeigen=-4349.5310689252483 (Hartree) NormRD= 0.0000000001021 SCF= 43 Eeigen=-4349.5310689141306 (Hartree) NormRD= 0.0000000001019 SCF= 44 Eeigen=-4349.5310689030148 (Hartree) NormRD= 0.0000000001017 SCF= 45 Eeigen=-4349.5310688919053 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1208.6774737074043 n= 2 l= 0 -186.8818411341309 n= 2 l= 1 -168.0521857991635 n= 3 l= 0 -37.6893004002044 n= 3 l= 1 -31.6204014249471 n= 3 l= 2 -22.2482967192010 n= 4 l= 0 -6.5996628354047 n= 4 l= 1 -4.6949639209615 n= 4 l= 2 -1.8520521449089 n= 5 l= 0 -0.6443321113628 n= 5 l= 1 -0.2674106006719 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4349.5310688919053 Ekin = 7472.5714758254626 EHart = 2819.0700122526714 Exc = -175.5459056853875 Eec = -17227.4033365680771 Etot = Ekin + EHart + Exc + Eec Etot = -7111.3077541753310 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.64326763902622 l mu 0 1 0.01502250968548 l mu 0 2 0.32259352517623 l mu 0 3 0.80386203506049 l mu 0 4 1.43922359219271 l mu 1 0 -0.26596279257665 l mu 1 1 0.10008148048149 l mu 1 2 0.44077298126846 l mu 1 3 0.94881388366502 l mu 1 4 1.60444048048506 l mu 2 0 -1.84531018709915 l mu 2 1 0.08052003697497 l mu 2 2 0.30454286148524 l mu 2 3 0.69657756043068 l mu 2 4 1.24648622426822 l mu 3 0 0.22854750012662 l mu 3 1 0.48757985718879 l mu 3 2 0.78913288377095 l mu 3 3 1.20188744222996 l mu 3 4 1.77708322772345 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5