*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cd6.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 48 max.ocupied.N 5 total.electron 48.0000 valence.electron 18.0000 <<< 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 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 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=-4709.5676103962887 (Hartree) NormRD=23540.1584317407978 SCF= 2 Eeigen=-3921.2181131511265 (Hartree) NormRD=22385.3450479249113 SCF= 3 Eeigen=-3831.8321269622406 (Hartree) NormRD=22369.3472247211939 SCF= 4 Eeigen=-3852.2914655870636 (Hartree) NormRD=7632.0771207283615 SCF= 5 Eeigen=-3549.3953067282087 (Hartree) NormRD=2307.4052145821270 SCF= 6 Eeigen=-3438.7612899435958 (Hartree) NormRD=788.7986402053186 SCF= 7 Eeigen=-3399.7565437677190 (Hartree) NormRD=269.9106125358228 SCF= 8 Eeigen=-3386.4400204666194 (Hartree) NormRD= 92.6241464086893 SCF= 9 Eeigen=-3380.2456674793457 (Hartree) NormRD= 31.9704030085710 SCF= 10 Eeigen=-3376.4537146193466 (Hartree) NormRD= 11.1017291916838 SCF= 11 Eeigen=-3374.0546205671185 (Hartree) NormRD= 3.8734067773788 SCF= 12 Eeigen=-3372.5636730308820 (Hartree) NormRD= 1.3563466112652 SCF= 13 Eeigen=-3371.6532928897823 (Hartree) NormRD= 0.4762299998960 SCF= 14 Eeigen=-3371.1044050459764 (Hartree) NormRD= 0.1675730406711 SCF= 15 Eeigen=-3370.7768940652600 (Hartree) NormRD= 0.0590684532863 SCF= 16 Eeigen=-3370.5829922364692 (Hartree) NormRD= 0.0208523645082 SCF= 17 Eeigen=-3370.4681386845277 (Hartree) NormRD= 0.0073699224435 SCF= 18 Eeigen=-3370.4007802562987 (Hartree) NormRD= 0.0026074452274 SCF= 19 Eeigen=-3370.3614612890874 (Hartree) NormRD= 0.0009233071997 SCF= 20 Eeigen=-3370.3383027633226 (Hartree) NormRD= 0.0003271898737 SCF= 21 Eeigen=-3370.3247611274828 (Hartree) NormRD= 0.0001160189419 SCF= 22 Eeigen=-3370.3168408891879 (Hartree) NormRD= 0.0000411616097 SCF= 23 Eeigen=-3370.3122106490932 (Hartree) NormRD= 0.0000146100707 SCF= 24 Eeigen=-3370.3095070198092 (Hartree) NormRD= 0.0000051877913 SCF= 25 Eeigen=-3370.3079261328176 (Hartree) NormRD= 0.0000018426916 SCF= 26 Eeigen=-3370.3070026487248 (Hartree) NormRD= 0.0000006546953 SCF= 27 Eeigen=-3370.3064632539995 (Hartree) NormRD= 0.0000002326695 SCF= 28 Eeigen=-3370.3061457126532 (Hartree) NormRD= 0.0000000826980 SCF= 29 Eeigen=-3370.3059614073741 (Hartree) NormRD= 0.0000000293979 SCF= 30 Eeigen=-3370.3058537612237 (Hartree) NormRD= 0.0000000104516 SCF= 31 Eeigen=-3370.3057909705558 (Hartree) NormRD= 0.0000000037161 SCF= 32 Eeigen=-3370.3057543594396 (Hartree) NormRD= 0.0000000013206 SCF= 33 Eeigen=-3370.3057355966266 (Hartree) NormRD= 0.0000000004697 SCF= 34 Eeigen=-3370.3057236111563 (Hartree) NormRD= 0.0000000001670 SCF= 35 Eeigen=-3370.3057203801104 (Hartree) NormRD= 0.0000000001097 SCF= 36 Eeigen=-3370.3057199465829 (Hartree) NormRD= 0.0000000001029 SCF= 37 Eeigen=-3370.3057199005921 (Hartree) NormRD= 0.0000000001021 SCF= 38 Eeigen=-3370.3057198872684 (Hartree) NormRD= 0.0000000001019 SCF= 39 Eeigen=-3370.3057198739771 (Hartree) NormRD= 0.0000000001017 SCF= 40 Eeigen=-3370.3057198606734 (Hartree) NormRD= 0.0000000001015 SCF= 41 Eeigen=-3370.3057198474130 (Hartree) NormRD= 0.0000000001013 SCF= 42 Eeigen=-3370.3057198341403 (Hartree) NormRD= 0.0000000001011 SCF= 43 Eeigen=-3370.3057198208994 (Hartree) NormRD= 0.0000000001009 SCF= 44 Eeigen=-3370.3057198076754 (Hartree) NormRD= 0.0000000001007 SCF= 45 Eeigen=-3370.3057197944559 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -972.4106812765499 n= 2 l= 0 -144.4444959533507 n= 2 l= 1 -129.8128936371703 n= 3 l= 0 -26.8759674219887 n= 3 l= 1 -22.1048352965821 n= 3 l= 2 -14.4351521920782 n= 4 l= 0 -3.8567434005630 n= 4 l= 1 -2.4506073755255 n= 4 l= 2 -0.4173040797626 n= 5 l= 0 -0.1976815577383 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3370.3057197944559 Ekin = 5822.6050529444383 EHart = 2269.4306102674113 Exc = -149.5001389774565 Eec = -13533.5310521205683 Etot = Ekin + EHart + Exc + Eec Etot = -5590.9955278861753 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.19690843767119 l mu 0 1 0.32115812626302 l mu 0 2 1.09473273386015 l mu 0 3 2.10106147996102 l mu 0 4 3.22806885162160 l mu 1 0 -2.44717690930268 l mu 1 1 -0.00097663672098 l mu 1 2 0.49791645507491 l mu 1 3 1.32524296265893 l mu 1 4 2.45580643269181 l mu 2 0 -0.41426430504627 l mu 2 1 0.26355554108162 l mu 2 2 0.87129873207658 l mu 2 3 1.78267094437832 l mu 2 4 2.98198011571468 l mu 3 0 0.44044034077778 l mu 3 1 0.99673665563581 l mu 3 2 1.67975052147304 l mu 3 3 2.56700661178517 l mu 3 4 3.74576162219445 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5