*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Hf7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 72 max.ocupied.N 6 total.electron 72.0000 valence.electron 26.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.197 grid.num 12000 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 1.40000 local.origin.ratio 3.70000 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 7.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 6.00000 num.of.partition 3000 matching.point.ratio 0.68000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-11404.9863359856263 (Hartree) NormRD=153780.3072441821860 SCF= 2 Eeigen=-10131.7711368156215 (Hartree) NormRD=142819.9677085624717 SCF= 3 Eeigen=-10128.3979358526958 (Hartree) NormRD=138577.0109459739178 SCF= 4 Eeigen=-10365.4648072359432 (Hartree) NormRD=46397.3421509834225 SCF= 5 Eeigen=-9483.1332718786034 (Hartree) NormRD=14759.8732628904891 SCF= 6 Eeigen=-9278.7274224717985 (Hartree) NormRD=4987.4389096560162 SCF= 7 Eeigen=-9236.0604145970810 (Hartree) NormRD=1695.0663993682563 SCF= 8 Eeigen=-9230.1731864741505 (Hartree) NormRD=581.5764110215817 SCF= 9 Eeigen=-9226.9984323541048 (Hartree) NormRD=201.4432518627032 SCF= 10 Eeigen=-9226.2364864334795 (Hartree) NormRD= 70.2732923416059 SCF= 11 Eeigen=-9225.9002799950995 (Hartree) NormRD= 24.6463515273719 SCF= 12 Eeigen=-9225.7519522841194 (Hartree) NormRD= 8.6786180398218 SCF= 13 Eeigen=-9225.5884969262261 (Hartree) NormRD= 3.0657407400036 SCF= 14 Eeigen=-9225.4379520872080 (Hartree) NormRD= 1.0854524127067 SCF= 15 Eeigen=-9225.3064510336080 (Hartree) NormRD= 0.3850251503331 SCF= 16 Eeigen=-9225.2047099679421 (Hartree) NormRD= 0.1367685781944 SCF= 17 Eeigen=-9225.1307100208578 (Hartree) NormRD= 0.0486359002568 SCF= 18 Eeigen=-9225.0793700260510 (Hartree) NormRD= 0.0173096302823 SCF= 19 Eeigen=-9225.0448938745321 (Hartree) NormRD= 0.0061643734197 SCF= 20 Eeigen=-9225.0223705710760 (Hartree) NormRD= 0.0021962948027 SCF= 21 Eeigen=-9225.0079135804663 (Hartree) NormRD= 0.0007827776777 SCF= 22 Eeigen=-9224.9987659823983 (Hartree) NormRD= 0.0002790549635 SCF= 23 Eeigen=-9224.9930420991714 (Hartree) NormRD= 0.0000994973896 SCF= 24 Eeigen=-9224.9894932458974 (Hartree) NormRD= 0.0000354796137 SCF= 25 Eeigen=-9224.9873079738245 (Hartree) NormRD= 0.0000126523751 SCF= 26 Eeigen=-9224.9860556948588 (Hartree) NormRD= 0.0000045122910 SCF= 27 Eeigen=-9224.9852150840343 (Hartree) NormRD= 0.0000016091083 SCF= 28 Eeigen=-9224.9847300251167 (Hartree) NormRD= 0.0000005738337 SCF= 29 Eeigen=-9224.9844283429302 (Hartree) NormRD= 0.0000002046252 SCF= 30 Eeigen=-9224.9842487402857 (Hartree) NormRD= 0.0000000729657 SCF= 31 Eeigen=-9224.9841410685258 (Hartree) NormRD= 0.0000000260168 SCF= 32 Eeigen=-9224.9840764674027 (Hartree) NormRD= 0.0000000092760 SCF= 33 Eeigen=-9224.9840378744393 (Hartree) NormRD= 0.0000000033071 SCF= 34 Eeigen=-9224.9840148513777 (Hartree) NormRD= 0.0000000011790 SCF= 35 Eeigen=-9224.9840011520409 (Hartree) NormRD= 0.0000000004203 SCF= 36 Eeigen=-9224.9839930137168 (Hartree) NormRD= 0.0000000001498 SCF= 37 Eeigen=-9224.9839909857819 (Hartree) NormRD= 0.0000000001034 SCF= 38 Eeigen=-9224.9839907340865 (Hartree) NormRD= 0.0000000000982 SCF= 39 Eeigen=-9224.9839907087498 (Hartree) NormRD= 0.0000000000977 SCF= 40 Eeigen=-9224.9839906990383 (Hartree) NormRD= 0.0000000000975 SCF= 41 Eeigen=-9224.9839906893249 (Hartree) NormRD= 0.0000000000973 SCF= 42 Eeigen=-9224.9839906796424 (Hartree) NormRD= 0.0000000000971 SCF= 43 Eeigen=-9224.9839906699763 (Hartree) NormRD= 0.0000000000969 SCF= 44 Eeigen=-9224.9839906603374 (Hartree) NormRD= 0.0000000000967 SCF= 45 Eeigen=-9224.9839906506731 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2383.3288252781558 n= 2 l= 0 -408.0351686303599 n= 2 l= 1 -360.0226798429055 n= 3 l= 0 -92.9200954497695 n= 3 l= 1 -78.5744406059045 n= 3 l= 2 -60.7544834692953 n= 4 l= 0 -18.6360428974530 n= 4 l= 1 -13.9114222806085 n= 4 l= 2 -7.5712321485529 n= 4 l= 3 -0.5610611515616 n= 5 l= 0 -2.4081825769866 n= 5 l= 1 -1.2828596103038 n= 5 l= 2 -0.0736545242779 n= 6 l= 0 -0.1598127989941 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -9224.9839906506731 Ekin = 16507.1824604955400 EHart = 5921.6576132698001 Exc = -299.4007761664464 Eec = -37178.0846798103812 Etot = Ekin + EHart + Exc + Eec Etot = -15048.6453822114872 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.40649556742400 l mu 0 1 -0.16292604901428 l mu 0 2 0.30655966649136 l mu 0 3 1.02943802528226 l mu 0 4 2.02086233060598 l mu 1 0 -1.28114925957625 l mu 1 1 0.00809481148380 l mu 1 2 0.49276196498570 l mu 1 3 1.25911536592150 l mu 1 4 2.27571249250469 l mu 2 0 -0.07254441136782 l mu 2 1 0.28666561271127 l mu 2 2 0.88003056792513 l mu 2 3 1.73183457422888 l mu 2 4 2.82867413824895 l mu 3 0 -0.53988595307249 l mu 3 1 0.33935503863538 l mu 3 2 0.85425193887562 l mu 3 3 1.61212569183773 l mu 3 4 2.63673850703387 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5