*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Fe4.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 26 max.ocupied.N 4 total.electron 26.0000 valence.electron 14.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 1.872 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.70000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< 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 3.30000 log.deri.RadF.calc ON log.deri.MinE -2.00000 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 0.02000 pcc.ratio.origin 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 4.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 15.00000 num.of.partition 1400 matching.point.ratio 0.70000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-756.3575104904691 (Hartree) NormRD= 4.7053206430578 SCF= 2 Eeigen=-755.3602093663221 (Hartree) NormRD= 4.4430286756104 SCF= 3 Eeigen=-755.0371370830052 (Hartree) NormRD= 4.2723492778665 SCF= 4 Eeigen=-751.6960840903819 (Hartree) NormRD= 2.3289441620496 SCF= 5 Eeigen=-784.5985796118637 (Hartree) NormRD= 5.9082253383238 SCF= 6 Eeigen=-766.2979992657362 (Hartree) NormRD= 1.1148450774074 SCF= 7 Eeigen=-755.0611006397305 (Hartree) NormRD= 0.2068739068783 SCF= 8 Eeigen=-748.7492053970781 (Hartree) NormRD= 0.0395550467587 SCF= 9 Eeigen=-746.5381973319439 (Hartree) NormRD= 0.0184880258379 SCF= 10 Eeigen=-745.9534366723760 (Hartree) NormRD= 0.0012106261820 SCF= 11 Eeigen=-745.7551924249850 (Hartree) NormRD= 0.0000854022948 SCF= 12 Eeigen=-745.7322092772275 (Hartree) NormRD= 0.0000063273924 SCF= 13 Eeigen=-745.6994079527134 (Hartree) NormRD= 0.0000010616076 SCF= 14 Eeigen=-745.7179839351750 (Hartree) NormRD= 0.0000007380957 SCF= 15 Eeigen=-745.6961381640127 (Hartree) NormRD= 0.0000007057683 SCF= 16 Eeigen=-745.7172507242802 (Hartree) NormRD= 0.0000006875566 SCF= 17 Eeigen=-745.6962457657829 (Hartree) NormRD= 0.0000006703517 SCF= 18 Eeigen=-745.7170013610174 (Hartree) NormRD= 0.0000006585354 SCF= 19 Eeigen=-745.6964387420552 (Hartree) NormRD= 0.0000006450021 SCF= 20 Eeigen=-745.7167924455406 (Hartree) NormRD= 0.0000006323766 SCF= 21 Eeigen=-745.6966400169166 (Hartree) NormRD= 0.0000006198041 SCF= 22 Eeigen=-745.7165914118449 (Hartree) NormRD= 0.0000006075393 SCF= 23 Eeigen=-745.6968384784265 (Hartree) NormRD= 0.0000005954986 SCF= 24 Eeigen=-745.7163946806046 (Hartree) NormRD= 0.0000005837014 SCF= 25 Eeigen=-745.6970331392961 (Hartree) NormRD= 0.0000005721351 SCF= 26 Eeigen=-745.7162018526807 (Hartree) NormRD= 0.0000005607980 SCF= 27 Eeigen=-745.6972239797830 (Hartree) NormRD= 0.0000005497299 SCF= 28 Eeigen=-745.7160144233644 (Hartree) NormRD= 0.0000005389161 SCF= 29 Eeigen=-745.6974098157172 (Hartree) NormRD= 0.0000005283110 SCF= 30 Eeigen=-745.7158304518605 (Hartree) NormRD= 0.0000005178697 SCF= 31 Eeigen=-745.6975935752923 (Hartree) NormRD= 0.0000005075983 SCF= 32 Eeigen=-745.7156487945434 (Hartree) NormRD= 0.0000005083711 SCF= 33 Eeigen=-745.7066331812704 (Hartree) NormRD= 0.0000000000146 SCF= 34 Eeigen=-745.7066681254596 (Hartree) NormRD= 0.0000000000757 SCF= 35 Eeigen=-745.7066669207009 (Hartree) NormRD= 0.0000000022205 SCF= 36 Eeigen=-745.7066664105446 (Hartree) NormRD= 0.0000000022149 SCF= 37 Eeigen=-745.7066652803475 (Hartree) NormRD= 0.0000000022024 SCF= 38 Eeigen=-745.7066627899775 (Hartree) NormRD= 0.0000000021749 SCF= 39 Eeigen=-745.7066573676739 (Hartree) NormRD= 0.0000000021154 SCF= 40 Eeigen=-745.7066458699678 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -256.4520745240532 n= 2 l= 0 -29.9168248231196 n= 2 l= 1 -25.5174548701181 n= 3 l= 0 -3.2890215301147 n= 3 l= 1 -2.0652210301388 n= 3 l= 2 -0.1407886462618 n= 4 l= 0 -0.0250084181404 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -745.7066458699678 Ekin = 1285.0034633153525 EHart = 542.2804214433531 Exc = -53.4538203915530 Eec = -3044.5138205354574 Etot = Ekin + EHart + Exc + Eec Etot = -1270.6837561683049 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.02375988791718 l mu 0 1 1.11673572427449 l mu 0 2 2.70048619194195 l mu 0 3 4.51376778678133 l mu 0 4 6.84162330194638 l mu 1 0 -2.06104136664322 l mu 1 1 0.22278279892384 l mu 1 2 1.43207150366938 l mu 1 3 3.32532848976396 l mu 1 4 5.82522632020021 l mu 2 0 -0.13500106086971 l mu 2 1 0.69019940568900 l mu 2 2 2.08962995090261 l mu 2 3 4.18414207582587 l mu 2 4 6.91735144665154 l mu 3 0 0.97199036561137 l mu 3 1 2.26630028283392 l mu 3 2 4.04147585757242 l mu 3 3 6.39988597496895 l mu 3 4 9.38769452594690 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5