*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name S7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 16 max.ocupied.N 3 total.electron 16.0000 valence.electron 6.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.197 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 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.50000 local.origin.ratio 3.50000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.10000 pcc.ratio.origin 5.00000 <<< 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 20.00000 num.of.partition 300 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-233.1646338229767 (Hartree) NormRD= 0.1870974914335 SCF= 2 Eeigen=-232.9900502267019 (Hartree) NormRD= 0.1538569950996 SCF= 3 Eeigen=-232.9505494095364 (Hartree) NormRD= 0.1517458855719 SCF= 4 Eeigen=-230.1049628262427 (Hartree) NormRD= 0.0410321891670 SCF= 5 Eeigen=-228.8028948681320 (Hartree) NormRD= 0.0073222881945 SCF= 6 Eeigen=-228.6044118127640 (Hartree) NormRD= 0.0007091086463 SCF= 7 Eeigen=-228.5101117684693 (Hartree) NormRD= 0.0000366874946 SCF= 8 Eeigen=-228.4899810942979 (Hartree) NormRD= 0.0000012905426 SCF= 9 Eeigen=-228.4845739020659 (Hartree) NormRD= 0.0000000463072 SCF= 10 Eeigen=-228.4843785695907 (Hartree) NormRD= 0.0000000022013 SCF= 11 Eeigen=-228.4842614645929 (Hartree) NormRD= 0.0000000004050 SCF= 12 Eeigen=-228.4839654304197 (Hartree) NormRD= 0.0000000000555 SCF= 13 Eeigen=-228.4839947401577 (Hartree) NormRD= 0.0000000000133 SCF= 14 Eeigen=-228.4839953462879 (Hartree) NormRD= 0.0000000000126 SCF= 15 Eeigen=-228.4839953787996 (Hartree) NormRD= 0.0000000000125 SCF= 16 Eeigen=-228.4839954112455 (Hartree) NormRD= 0.0000000000125 SCF= 17 Eeigen=-228.4839954436283 (Hartree) NormRD= 0.0000000000125 SCF= 18 Eeigen=-228.4839954759438 (Hartree) NormRD= 0.0000000000124 SCF= 19 Eeigen=-228.4839955081958 (Hartree) NormRD= 0.0000000000124 SCF= 20 Eeigen=-228.4839955403826 (Hartree) NormRD= 0.0000000000123 SCF= 21 Eeigen=-228.4839955725036 (Hartree) NormRD= 0.0000000000123 SCF= 22 Eeigen=-228.4839956045601 (Hartree) NormRD= 0.0000000000123 SCF= 23 Eeigen=-228.4839956365532 (Hartree) NormRD= 0.0000000000122 SCF= 24 Eeigen=-228.4839956684804 (Hartree) NormRD= 0.0000000000122 SCF= 25 Eeigen=-228.4839957003425 (Hartree) NormRD= 0.0000000000122 SCF= 26 Eeigen=-228.4839957321412 (Hartree) NormRD= 0.0000000000121 SCF= 27 Eeigen=-228.4839957638770 (Hartree) NormRD= 0.0000000000121 SCF= 28 Eeigen=-228.4839957955479 (Hartree) NormRD= 0.0000000000120 SCF= 29 Eeigen=-228.4839958271550 (Hartree) NormRD= 0.0000000000120 SCF= 30 Eeigen=-228.4839958586975 (Hartree) NormRD= 0.0000000000120 SCF= 31 Eeigen=-228.4839958901760 (Hartree) NormRD= 0.0000000000119 SCF= 32 Eeigen=-228.4839959215938 (Hartree) NormRD= 0.0000000000119 SCF= 33 Eeigen=-228.4839959529468 (Hartree) NormRD= 0.0000000000119 SCF= 34 Eeigen=-228.4839959842338 (Hartree) NormRD= 0.0000000000118 SCF= 35 Eeigen=-228.4839960154619 (Hartree) NormRD= 0.0000000000118 SCF= 36 Eeigen=-228.4839960466235 (Hartree) NormRD= 0.0000000000118 SCF= 37 Eeigen=-228.4839960777264 (Hartree) NormRD= 0.0000000000117 SCF= 38 Eeigen=-228.4839961087622 (Hartree) NormRD= 0.0000000000117 SCF= 39 Eeigen=-228.4839961397384 (Hartree) NormRD= 0.0000000000117 SCF= 40 Eeigen=-228.4839961706487 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -88.1078504599418 n= 2 l= 0 -7.7444931075561 n= 2 l= 1 -5.7487637035243 n= 3 l= 0 -0.6297078643545 n= 3 l= 1 -0.2568277714495 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -228.4839961706487 Ekin = 398.6033062887533 EHart = 177.3728344439289 Exc = -24.2345157148135 Eec = -949.7987872995534 Etot = Ekin + EHart + Exc + Eec Etot = -398.0571622816847 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.62820890429564 l mu 0 1 0.08585775845265 l mu 0 2 0.61811474304307 l mu 0 3 1.42062187066549 l mu 0 4 2.45663775786450 l mu 1 0 -0.25534357159886 l mu 1 1 0.20067075850089 l mu 1 2 0.76419632177365 l mu 1 3 1.58175910693841 l mu 1 4 2.63094835119787 l mu 2 0 0.15262575389755 l mu 2 1 0.46977117844885 l mu 2 2 1.02870083342070 l mu 2 3 1.82822932758723 l mu 2 4 2.86387835720212 l mu 3 0 0.40508512784841 l mu 3 1 0.94066569865324 l mu 3 2 1.68474036059453 l mu 3 3 2.65345722688939 l mu 3 4 3.85606067667454 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5