*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name K8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 19 max.ocupied.N 4 total.electron 19.0000 valence.electron 9.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.303 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 35 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.60000 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 1.70000 local.origin.ratio 3.10000 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 0.01000 pcc.ratio.origin 8.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 8.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-353.4962346442146 (Hartree) NormRD= 0.4792639815201 SCF= 2 Eeigen=-353.1332153845441 (Hartree) NormRD= 0.4211867740289 SCF= 3 Eeigen=-353.1198790670754 (Hartree) NormRD= 0.4139711126191 SCF= 4 Eeigen=-352.3508645291606 (Hartree) NormRD= 0.1030352368557 SCF= 5 Eeigen=-352.0734348830239 (Hartree) NormRD= 0.0151257399266 SCF= 6 Eeigen=-352.0006421442195 (Hartree) NormRD= 0.0022601861028 SCF= 7 Eeigen=-351.9712503798958 (Hartree) NormRD= 0.0003392607742 SCF= 8 Eeigen=-351.9605773400262 (Hartree) NormRD= 0.0000511748051 SCF= 9 Eeigen=-351.9565160618088 (Hartree) NormRD= 0.0000077443678 SCF= 10 Eeigen=-351.9549673641556 (Hartree) NormRD= 0.0000011751447 SCF= 11 Eeigen=-351.9543695903402 (Hartree) NormRD= 0.0000001787186 SCF= 12 Eeigen=-351.9541376362546 (Hartree) NormRD= 0.0000000272356 SCF= 13 Eeigen=-351.9540462941048 (Hartree) NormRD= 0.0000000041573 SCF= 14 Eeigen=-351.9540111993504 (Hartree) NormRD= 0.0000000006358 SCF= 15 Eeigen=-351.9539971707877 (Hartree) NormRD= 0.0000000000974 SCF= 16 Eeigen=-351.9539936377255 (Hartree) NormRD= 0.0000000000366 SCF= 17 Eeigen=-351.9539934249877 (Hartree) NormRD= 0.0000000000339 SCF= 18 Eeigen=-351.9539934174882 (Hartree) NormRD= 0.0000000000338 SCF= 19 Eeigen=-351.9539934119927 (Hartree) NormRD= 0.0000000000338 SCF= 20 Eeigen=-351.9539934064805 (Hartree) NormRD= 0.0000000000337 SCF= 21 Eeigen=-351.9539934009849 (Hartree) NormRD= 0.0000000000336 SCF= 22 Eeigen=-351.9539933954941 (Hartree) NormRD= 0.0000000000335 SCF= 23 Eeigen=-351.9539933900122 (Hartree) NormRD= 0.0000000000335 SCF= 24 Eeigen=-351.9539933845301 (Hartree) NormRD= 0.0000000000334 SCF= 25 Eeigen=-351.9539933790560 (Hartree) NormRD= 0.0000000000333 SCF= 26 Eeigen=-351.9539933735884 (Hartree) NormRD= 0.0000000000333 SCF= 27 Eeigen=-351.9539933681270 (Hartree) NormRD= 0.0000000000332 SCF= 28 Eeigen=-351.9539933626698 (Hartree) NormRD= 0.0000000000331 SCF= 29 Eeigen=-351.9539933572146 (Hartree) NormRD= 0.0000000000331 SCF= 30 Eeigen=-351.9539933517701 (Hartree) NormRD= 0.0000000000330 SCF= 31 Eeigen=-351.9539933463296 (Hartree) NormRD= 0.0000000000329 SCF= 32 Eeigen=-351.9539933408952 (Hartree) NormRD= 0.0000000000329 SCF= 33 Eeigen=-351.9539933354629 (Hartree) NormRD= 0.0000000000328 SCF= 34 Eeigen=-351.9539933300398 (Hartree) NormRD= 0.0000000000327 SCF= 35 Eeigen=-351.9539933246175 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -128.9893247288394 n= 2 l= 0 -12.9157391786364 n= 2 l= 1 -10.2647704335272 n= 3 l= 0 -1.2609259334989 n= 3 l= 1 -0.6634169038596 n= 4 l= 0 -0.0528896183474 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -351.9539933246175 Ekin = 603.0824917749123 EHart = 259.0266586799308 Exc = -31.8232501178735 Eec = -1431.0011221607806 Etot = Ekin + EHart + Exc + Eec Etot = -600.7152218238109 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -1.26039285722732 l mu 0 1 -0.05553320925321 l mu 0 2 0.28378758163686 l mu 0 3 0.82358241833234 l mu 0 4 1.54783881939382 l mu 1 0 -0.66229102272306 l mu 1 1 0.03919872348068 l mu 1 2 0.40601227760813 l mu 1 3 0.97485276450252 l mu 1 4 1.73121794321074 l mu 2 0 0.06571670718590 l mu 2 1 0.26088260255157 l mu 2 2 0.66059944063174 l mu 2 3 1.25206045640457 l mu 2 4 2.03241757384250 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5