*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Xe9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 54 max.ocupied.N 5 total.electron 54.0000 valence.electron 18.0000 <<< 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=-5042.0610678353487 (Hartree) NormRD=38886.6279143261418 SCF= 2 Eeigen=-5039.5495928584041 (Hartree) NormRD=38846.0891674435916 SCF= 3 Eeigen=-5203.7369937826352 (Hartree) NormRD=13028.4086412041361 SCF= 4 Eeigen=-5039.3647256223785 (Hartree) NormRD=4453.2255378851369 SCF= 5 Eeigen=-4630.8923660008395 (Hartree) NormRD=1374.6149779032835 SCF= 6 Eeigen=-4633.0496339038446 (Hartree) NormRD=498.8146652785302 SCF= 7 Eeigen=-4596.8679982094782 (Hartree) NormRD=174.2095299091447 SCF= 8 Eeigen=-4580.0468787290411 (Hartree) NormRD= 60.9082157078318 SCF= 9 Eeigen=-4571.8340121960537 (Hartree) NormRD= 21.3198981189311 SCF= 10 Eeigen=-4567.6749629899514 (Hartree) NormRD= 7.4719674523593 SCF= 11 Eeigen=-4565.4783198496498 (Hartree) NormRD= 2.6220057509254 SCF= 12 Eeigen=-4564.2727752814690 (Hartree) NormRD= 0.9211367504106 SCF= 13 Eeigen=-4563.5935221299387 (Hartree) NormRD= 0.3239859074624 SCF= 14 Eeigen=-4563.2044858708205 (Hartree) NormRD= 0.1140847326562 SCF= 15 Eeigen=-4562.9802405412283 (Hartree) NormRD= 0.0402424237913 SCF= 16 Eeigen=-4562.8502339384058 (Hartree) NormRD= 0.0142017512743 SCF= 17 Eeigen=-4562.7738900598297 (Hartree) NormRD= 0.0050161973716 SCF= 18 Eeigen=-4562.7294043641541 (Hartree) NormRD= 0.0017733568724 SCF= 19 Eeigen=-4562.7033663401189 (Hartree) NormRD= 0.0006274483126 SCF= 20 Eeigen=-4562.6880834622971 (Hartree) NormRD= 0.0002221231758 SCF= 21 Eeigen=-4562.6788627088681 (Hartree) NormRD= 0.0000787076059 SCF= 22 Eeigen=-4562.6734979969478 (Hartree) NormRD= 0.0000279065308 SCF= 23 Eeigen=-4562.6703471296987 (Hartree) NormRD= 0.0000099000377 SCF= 24 Eeigen=-4562.6684898226449 (Hartree) NormRD= 0.0000035138602 SCF= 25 Eeigen=-4562.6673930792913 (Hartree) NormRD= 0.0000012477406 SCF= 26 Eeigen=-4562.6667447593099 (Hartree) NormRD= 0.0000004432341 SCF= 27 Eeigen=-4562.6663612442189 (Hartree) NormRD= 0.0000001575032 SCF= 28 Eeigen=-4562.6661342673488 (Hartree) NormRD= 0.0000000559851 SCF= 29 Eeigen=-4562.6659998956229 (Hartree) NormRD= 0.0000000199051 SCF= 30 Eeigen=-4562.6659203353756 (Hartree) NormRD= 0.0000000070786 SCF= 31 Eeigen=-4562.6658732277774 (Hartree) NormRD= 0.0000000025177 SCF= 32 Eeigen=-4562.6658453379669 (Hartree) NormRD= 0.0000000008956 SCF= 33 Eeigen=-4562.6658288290882 (Hartree) NormRD= 0.0000000003186 SCF= 34 Eeigen=-4562.6658200791544 (Hartree) NormRD= 0.0000000001299 SCF= 35 Eeigen=-4562.6658183109394 (Hartree) NormRD= 0.0000000001017 SCF= 36 Eeigen=-4562.6658181079847 (Hartree) NormRD= 0.0000000000987 SCF= 37 Eeigen=-4562.6658180876466 (Hartree) NormRD= 0.0000000000984 SCF= 38 Eeigen=-4562.6658180741833 (Hartree) NormRD= 0.0000000000982 SCF= 39 Eeigen=-4562.6658180607419 (Hartree) NormRD= 0.0000000000980 SCF= 40 Eeigen=-4562.6658180473205 (Hartree) NormRD= 0.0000000000978 SCF= 41 Eeigen=-4562.6658180339009 (Hartree) NormRD= 0.0000000000976 SCF= 42 Eeigen=-4562.6658180205077 (Hartree) NormRD= 0.0000000000974 SCF= 43 Eeigen=-4562.6658180071281 (Hartree) NormRD= 0.0000000000972 SCF= 44 Eeigen=-4562.6658179937367 (Hartree) NormRD= 0.0000000000970 SCF= 45 Eeigen=-4562.6658179803817 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1259.4104727654149 n= 2 l= 0 -196.1523233291484 n= 2 l= 1 -176.3536503895521 n= 3 l= 0 -40.0938112001534 n= 3 l= 1 -33.7328349913969 n= 3 l= 2 -23.9991665090358 n= 4 l= 0 -7.2167346784380 n= 4 l= 1 -5.2001924288194 n= 4 l= 2 -2.1887334204747 n= 5 l= 0 -0.7296181806407 n= 5 l= 1 -0.3101385865127 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4562.6658179803817 Ekin = 7834.8203938216348 EHart = 2938.1974570584753 Exc = -180.9844135818949 Eec = -18033.8181338735412 Etot = Ekin + EHart + Exc + Eec Etot = -7441.7846965753261 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.72861670406601 l mu 0 1 0.01136246042269 l mu 0 2 0.31072601786891 l mu 0 3 0.78398034118634 l mu 0 4 1.41176921978367 l mu 1 0 -0.30864691036371 l mu 1 1 0.09571102547629 l mu 1 2 0.42782502313044 l mu 1 3 0.93030339752364 l mu 1 4 1.58320544432281 l mu 2 0 -2.18142585629555 l mu 2 1 0.08286183527439 l mu 2 2 0.29837496423215 l mu 2 3 0.68281473436589 l mu 2 4 1.22588383144759 l mu 3 0 0.23485358679074 l mu 3 1 0.48041203239800 l mu 3 2 0.74800932932881 l mu 3 3 1.15977185300377 l mu 3 4 1.74095813938779 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5