*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name I10.0 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 2.485 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 10.00000 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=-4827.1004751101855 (Hartree) NormRD=35851.0439854203141 SCF= 2 Eeigen=-4824.6523633879451 (Hartree) NormRD=35814.6653266593275 SCF= 3 Eeigen=-4977.0500681178773 (Hartree) NormRD=12057.0872861197386 SCF= 4 Eeigen=-4824.6954976600109 (Hartree) NormRD=4115.1356028571190 SCF= 5 Eeigen=-4459.3725521164251 (Hartree) NormRD=1250.4207965233857 SCF= 6 Eeigen=-4445.7653682912851 (Hartree) NormRD=478.9840702998745 SCF= 7 Eeigen=-4390.3916804418686 (Hartree) NormRD=166.2256056697121 SCF= 8 Eeigen=-4368.9049230419942 (Hartree) NormRD= 57.9154739642924 SCF= 9 Eeigen=-4359.3224103936100 (Hartree) NormRD= 20.2198629039338 SCF= 10 Eeigen=-4354.7086825359438 (Hartree) NormRD= 7.0708799252054 SCF= 11 Eeigen=-4352.3698087681323 (Hartree) NormRD= 2.4762993456269 SCF= 12 Eeigen=-4351.1344428404464 (Hartree) NormRD= 0.8683129834178 SCF= 13 Eeigen=-4350.4624187010431 (Hartree) NormRD= 0.3048586409680 SCF= 14 Eeigen=-4350.0893889975869 (Hartree) NormRD= 0.1071708352689 SCF= 15 Eeigen=-4349.8788211718556 (Hartree) NormRD= 0.0377178302712 SCF= 16 Eeigen=-4349.7596412434541 (Hartree) NormRD= 0.0133038969215 SCF= 17 Eeigen=-4349.6915159180935 (Hartree) NormRD= 0.0046921905213 SCF= 18 Eeigen=-4349.6522178152918 (Hartree) NormRD= 0.0016565611378 SCF= 19 Eeigen=-4349.6294585070427 (Hartree) NormRD= 0.0005853896549 SCF= 20 Eeigen=-4349.6162242518822 (Hartree) NormRD= 0.0002070420196 SCF= 21 Eeigen=-4349.6085008536666 (Hartree) NormRD= 0.0000732854137 SCF= 22 Eeigen=-4349.6039795985789 (Hartree) NormRD= 0.0000259592346 SCF= 23 Eeigen=-4349.6013260406999 (Hartree) NormRD= 0.0000092013514 SCF= 24 Eeigen=-4349.5997653689974 (Hartree) NormRD= 0.0000032633801 SCF= 25 Eeigen=-4349.5988459293922 (Hartree) NormRD= 0.0000011580094 SCF= 26 Eeigen=-4349.5983035539657 (Hartree) NormRD= 0.0000004111103 SCF= 27 Eeigen=-4349.5979832969524 (Hartree) NormRD= 0.0000001460097 SCF= 28 Eeigen=-4349.5977940648081 (Hartree) NormRD= 0.0000000518751 SCF= 29 Eeigen=-4349.5976822032417 (Hartree) NormRD= 0.0000000184361 SCF= 30 Eeigen=-4349.5976160632899 (Hartree) NormRD= 0.0000000065538 SCF= 31 Eeigen=-4349.5975769554825 (Hartree) NormRD= 0.0000000023303 SCF= 32 Eeigen=-4349.5975538343018 (Hartree) NormRD= 0.0000000008287 SCF= 33 Eeigen=-4349.5975401682408 (Hartree) NormRD= 0.0000000002948 SCF= 34 Eeigen=-4349.5975334769109 (Hartree) NormRD= 0.0000000001306 SCF= 35 Eeigen=-4349.5975321738206 (Hartree) NormRD= 0.0000000001061 SCF= 36 Eeigen=-4349.5975320207262 (Hartree) NormRD= 0.0000000001034 SCF= 37 Eeigen=-4349.5975320046773 (Hartree) NormRD= 0.0000000001031 SCF= 38 Eeigen=-4349.5975319928666 (Hartree) NormRD= 0.0000000001029 SCF= 39 Eeigen=-4349.5975319810341 (Hartree) NormRD= 0.0000000001027 SCF= 40 Eeigen=-4349.5975319692334 (Hartree) NormRD= 0.0000000001025 SCF= 41 Eeigen=-4349.5975319574527 (Hartree) NormRD= 0.0000000001023 SCF= 42 Eeigen=-4349.5975319456793 (Hartree) NormRD= 0.0000000001021 SCF= 43 Eeigen=-4349.5975319338895 (Hartree) NormRD= 0.0000000001019 SCF= 44 Eeigen=-4349.5975319221398 (Hartree) NormRD= 0.0000000001016 SCF= 45 Eeigen=-4349.5975319104173 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1208.6846216487161 n= 2 l= 0 -186.8840391642298 n= 2 l= 1 -168.0540523487124 n= 3 l= 0 -37.6902542255365 n= 3 l= 1 -31.6218141845378 n= 3 l= 2 -22.2489525853410 n= 4 l= 0 -6.6004013505373 n= 4 l= 1 -4.6958977302206 n= 4 l= 2 -1.8528589888421 n= 5 l= 0 -0.6449689458885 n= 5 l= 1 -0.2680519835889 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4349.5975319104173 Ekin = 7472.5395579160022 EHart = 2819.0589733397373 Exc = -175.5461018822125 Eec = -17227.4155154317959 Etot = Ekin + EHart + Exc + Eec Etot = -7111.3630860582689 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.64389549914919 l mu 0 1 0.00135186462023 l mu 0 2 0.23774907984836 l mu 0 3 0.61371607292741 l mu 0 4 1.11720397568949 l mu 1 0 -0.26659450184048 l mu 1 1 0.07262847713978 l mu 1 2 0.33470699459315 l mu 1 3 0.73454727076167 l mu 1 4 1.25644715766945 l mu 2 0 -1.84614002812412 l mu 2 1 0.06880752923598 l mu 2 2 0.24274612474002 l mu 2 3 0.55062649083796 l mu 2 4 0.98522777078484 l mu 3 0 0.19211062766185 l mu 3 1 0.41312505291940 l mu 3 2 0.67555414734619 l mu 3 3 1.00210212951838 l mu 3 4 1.45242368632347 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5