*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Hf8.0 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 2.303 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 8.00000 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=-11405.0170912270369 (Hartree) NormRD=153789.3370440889266 SCF= 2 Eeigen=-10131.8907913799630 (Hartree) NormRD=142818.8171150181734 SCF= 3 Eeigen=-10128.5256222617409 (Hartree) NormRD=138579.6267474210472 SCF= 4 Eeigen=-10365.8058844877978 (Hartree) NormRD=46400.3922208801596 SCF= 5 Eeigen=-9483.4484802048337 (Hartree) NormRD=14759.4717011617722 SCF= 6 Eeigen=-9278.8340125333561 (Hartree) NormRD=4987.3368521760985 SCF= 7 Eeigen=-9236.1349225387221 (Hartree) NormRD=1695.0309958121454 SCF= 8 Eeigen=-9230.2573812591963 (Hartree) NormRD=581.5584920118000 SCF= 9 Eeigen=-9227.1595480400774 (Hartree) NormRD=201.4297268848341 SCF= 10 Eeigen=-9226.6345054768117 (Hartree) NormRD= 70.2644640142904 SCF= 11 Eeigen=-9226.6414348790531 (Hartree) NormRD= 24.6417415895107 SCF= 12 Eeigen=-9226.8066083596059 (Hartree) NormRD= 8.6770506878634 SCF= 13 Eeigen=-9226.8673048802066 (Hartree) NormRD= 3.0647316206414 SCF= 14 Eeigen=-9226.8584127227878 (Hartree) NormRD= 1.0850728297480 SCF= 15 Eeigen=-9226.8126695238370 (Hartree) NormRD= 0.3848954730507 SCF= 16 Eeigen=-9226.7619471871421 (Hartree) NormRD= 0.1367230298972 SCF= 17 Eeigen=-9226.7177800627833 (Hartree) NormRD= 0.0486202822461 SCF= 18 Eeigen=-9226.6839266657571 (Hartree) NormRD= 0.0173043513876 SCF= 19 Eeigen=-9226.6598974900116 (Hartree) NormRD= 0.0061626178693 SCF= 20 Eeigen=-9226.6434481292090 (Hartree) NormRD= 0.0021957110380 SCF= 21 Eeigen=-9226.6326115460415 (Hartree) NormRD= 0.0007825844916 SCF= 22 Eeigen=-9226.6256023643928 (Hartree) NormRD= 0.0002789909155 SCF= 23 Eeigen=-9226.6211569776988 (Hartree) NormRD= 0.0000994762278 SCF= 24 Eeigen=-9226.6183688253604 (Hartree) NormRD= 0.0000354726242 SCF= 25 Eeigen=-9226.6166393102194 (Hartree) NormRD= 0.0000126500720 SCF= 26 Eeigen=-9226.6155748190286 (Hartree) NormRD= 0.0000045113188 SCF= 27 Eeigen=-9226.6149242999618 (Hartree) NormRD= 0.0000016088437 SCF= 28 Eeigen=-9226.6145290094610 (Hartree) NormRD= 0.0000005737407 SCF= 29 Eeigen=-9226.6142900261239 (Hartree) NormRD= 0.0000002045987 SCF= 30 Eeigen=-9226.6141461654006 (Hartree) NormRD= 0.0000000729576 SCF= 31 Eeigen=-9226.6140599027276 (Hartree) NormRD= 0.0000000260146 SCF= 32 Eeigen=-9226.6140083569044 (Hartree) NormRD= 0.0000000092755 SCF= 33 Eeigen=-9226.6139776545624 (Hartree) NormRD= 0.0000000033070 SCF= 34 Eeigen=-9226.6139594212946 (Hartree) NormRD= 0.0000000011790 SCF= 35 Eeigen=-9226.6139486234442 (Hartree) NormRD= 0.0000000004203 SCF= 36 Eeigen=-9226.6139422459673 (Hartree) NormRD= 0.0000000001498 SCF= 37 Eeigen=-9226.6139406670336 (Hartree) NormRD= 0.0000000001034 SCF= 38 Eeigen=-9226.6139404714777 (Hartree) NormRD= 0.0000000000982 SCF= 39 Eeigen=-9226.6139404517780 (Hartree) NormRD= 0.0000000000977 SCF= 40 Eeigen=-9226.6139404442492 (Hartree) NormRD= 0.0000000000975 SCF= 41 Eeigen=-9226.6139404367350 (Hartree) NormRD= 0.0000000000973 SCF= 42 Eeigen=-9226.6139404292080 (Hartree) NormRD= 0.0000000000971 SCF= 43 Eeigen=-9226.6139404216938 (Hartree) NormRD= 0.0000000000969 SCF= 44 Eeigen=-9226.6139404141413 (Hartree) NormRD= 0.0000000000967 SCF= 45 Eeigen=-9226.6139404066744 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2383.3647914887124 n= 2 l= 0 -408.0610329185291 n= 2 l= 1 -360.0475027244541 n= 3 l= 0 -92.9426790691803 n= 3 l= 1 -78.5981385251961 n= 3 l= 2 -60.7764003878186 n= 4 l= 0 -18.6579988912238 n= 4 l= 1 -13.9339619383279 n= 4 l= 2 -7.5935006878042 n= 4 l= 3 -0.5826745978642 n= 5 l= 0 -2.4299207505236 n= 5 l= 1 -1.3041616334520 n= 5 l= 2 -0.0924798671386 n= 6 l= 0 -0.1785451905745 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -9226.6139404066744 Ekin = 16506.9977191575454 EHart = 5920.1744521596156 Exc = -299.3774103727388 Eec = -37176.5938732514114 Etot = Ekin + EHart + Exc + Eec Etot = -15048.7991123069896 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.42821671881201 l mu 0 1 -0.18151600132438 l mu 0 2 0.18141168473501 l mu 0 3 0.70405309542465 l mu 0 4 1.43568683339657 l mu 1 0 -1.30242942739933 l mu 1 1 -0.02504699735537 l mu 1 2 0.32553432909513 l mu 1 3 0.88680463565615 l mu 1 4 1.64502272792017 l mu 2 0 -0.09142142016588 l mu 2 1 0.19494666445120 l mu 2 2 0.62969507857035 l mu 2 3 1.26164624189618 l mu 2 4 2.08142156904235 l mu 3 0 -0.56148437579877 l mu 3 1 0.25719349099894 l mu 3 2 0.64350834755906 l mu 3 3 1.20576743507250 l mu 3 4 1.96112816417976 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5