*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Fe5.0 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 1.946 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 5.00000 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=-756.3715842452805 (Hartree) NormRD= 4.6570168291330 SCF= 2 Eeigen=-755.3758855703308 (Hartree) NormRD= 4.3974194704417 SCF= 3 Eeigen=-755.0870331586552 (Hartree) NormRD= 4.2292807760739 SCF= 4 Eeigen=-752.1100402511127 (Hartree) NormRD= 2.1063511676503 SCF= 5 Eeigen=-782.5660192951603 (Hartree) NormRD= 5.6105091571764 SCF= 6 Eeigen=-765.8762878528362 (Hartree) NormRD= 0.9661158098148 SCF= 7 Eeigen=-755.9002899263593 (Hartree) NormRD= 0.2018625522969 SCF= 8 Eeigen=-749.8704353962262 (Hartree) NormRD= 0.0390266388910 SCF= 9 Eeigen=-747.7458918499794 (Hartree) NormRD= 0.0183400314099 SCF= 10 Eeigen=-747.2860958862049 (Hartree) NormRD= 0.0013092336234 SCF= 11 Eeigen=-747.1293193677679 (Hartree) NormRD= 0.0000911455417 SCF= 12 Eeigen=-747.1184532100617 (Hartree) NormRD= 0.0000066218936 SCF= 13 Eeigen=-747.0899621507443 (Hartree) NormRD= 0.0000011322522 SCF= 14 Eeigen=-747.1113173058752 (Hartree) NormRD= 0.0000008854667 SCF= 15 Eeigen=-747.0871181135446 (Hartree) NormRD= 0.0000009474999 SCF= 16 Eeigen=-747.0993892657496 (Hartree) NormRD= 0.0000000012022 SCF= 17 Eeigen=-747.0994896083845 (Hartree) NormRD= 0.0000000005016 SCF= 18 Eeigen=-747.0994363020177 (Hartree) NormRD= 0.0000000002381 SCF= 19 Eeigen=-747.0993611812620 (Hartree) NormRD= 0.0000000001099 SCF= 20 Eeigen=-747.0993536644149 (Hartree) NormRD= 0.0000000000971 SCF= 21 Eeigen=-747.0993529492962 (Hartree) NormRD= 0.0000000000958 SCF= 22 Eeigen=-747.0993528174627 (Hartree) NormRD= 0.0000000000956 SCF= 23 Eeigen=-747.0993526859863 (Hartree) NormRD= 0.0000000000954 SCF= 24 Eeigen=-747.0993525548766 (Hartree) NormRD= 0.0000000000951 SCF= 25 Eeigen=-747.0993524241222 (Hartree) NormRD= 0.0000000000949 SCF= 26 Eeigen=-747.0993522937363 (Hartree) NormRD= 0.0000000000947 SCF= 27 Eeigen=-747.0993521637001 (Hartree) NormRD= 0.0000000000944 SCF= 28 Eeigen=-747.0993520340223 (Hartree) NormRD= 0.0000000000942 SCF= 29 Eeigen=-747.0993519046999 (Hartree) NormRD= 0.0000000000940 SCF= 30 Eeigen=-747.0993517757352 (Hartree) NormRD= 0.0000000000938 SCF= 31 Eeigen=-747.0993516471219 (Hartree) NormRD= 0.0000000000935 SCF= 32 Eeigen=-747.0993515188609 (Hartree) NormRD= 0.0000000000933 SCF= 33 Eeigen=-747.0993513909584 (Hartree) NormRD= 0.0000000000931 SCF= 34 Eeigen=-747.0993512634014 (Hartree) NormRD= 0.0000000000929 SCF= 35 Eeigen=-747.0993511361984 (Hartree) NormRD= 0.0000000000927 SCF= 36 Eeigen=-747.0993510093372 (Hartree) NormRD= 0.0000000000924 SCF= 37 Eeigen=-747.0993508828305 (Hartree) NormRD= 0.0000000000922 SCF= 38 Eeigen=-747.0993507566706 (Hartree) NormRD= 0.0000000000920 SCF= 39 Eeigen=-747.0993506308544 (Hartree) NormRD= 0.0000000000918 SCF= 40 Eeigen=-747.0993505053791 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -256.5100823936559 n= 2 l= 0 -29.9717441720393 n= 2 l= 1 -25.5724810534181 n= 3 l= 0 -3.3403402471569 n= 3 l= 1 -2.1159717684133 n= 3 l= 2 -0.1892630696707 n= 4 l= 0 -0.0943607653312 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -747.0993505053791 Ekin = 1284.5929142591619 EHart = 540.9793515502947 Exc = -53.3913969444395 Eec = -3042.9753567095950 Etot = Ekin + EHart + Exc + Eec Etot = -1270.7944878445778 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.09334395868436 l mu 0 1 0.79753905170840 l mu 0 2 2.11347385583333 l mu 0 3 3.63976991507994 l mu 0 4 5.49119839111701 l mu 1 0 -2.11180899596633 l mu 1 1 0.12630270644087 l mu 1 2 1.05601804561260 l mu 1 3 2.54146356704253 l mu 1 4 4.52457235764132 l mu 2 0 -0.18354194428924 l mu 2 1 0.51602605421313 l mu 2 2 1.60281522168775 l mu 2 3 3.23697096168178 l mu 2 4 5.39871610810605 l mu 3 0 0.77560510814335 l mu 3 1 1.82531923920709 l mu 3 2 3.25224970516147 l mu 3 3 5.11975751522408 l mu 3 4 7.47691336285542 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5