*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name V5.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 23 max.ocupied.N 4 total.electron 23.0000 valence.electron 13.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.015 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.50000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.10000 local.origin.ratio 3.10000 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 0.05000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.50000 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=-568.8521867040284 (Hartree) NormRD= 1.8086715558414 SCF= 2 Eeigen=-568.1662723593705 (Hartree) NormRD= 1.6672761897388 SCF= 3 Eeigen=-568.0233111185390 (Hartree) NormRD= 1.6212923400214 SCF= 4 Eeigen=-565.4591622222231 (Hartree) NormRD= 0.3659954811296 SCF= 5 Eeigen=-563.5855342172823 (Hartree) NormRD= 0.1786001382931 SCF= 6 Eeigen=-562.3470915282809 (Hartree) NormRD= 0.0354954787183 SCF= 7 Eeigen=-562.2015916421179 (Hartree) NormRD= 0.0078749695559 SCF= 8 Eeigen=-562.0637222601507 (Hartree) NormRD= 0.0017519809184 SCF= 9 Eeigen=-562.0189981467390 (Hartree) NormRD= 0.0004020932605 SCF= 10 Eeigen=-561.9963931169611 (Hartree) NormRD= 0.0000934579242 SCF= 11 Eeigen=-561.9870210385534 (Hartree) NormRD= 0.0000220173610 SCF= 12 Eeigen=-561.9827257740533 (Hartree) NormRD= 0.0000052312961 SCF= 13 Eeigen=-561.9808209353623 (Hartree) NormRD= 0.0000012515201 SCF= 14 Eeigen=-561.9799563425652 (Hartree) NormRD= 0.0000003009062 SCF= 15 Eeigen=-561.9795640887382 (Hartree) NormRD= 0.0000000726278 SCF= 16 Eeigen=-561.9793845800255 (Hartree) NormRD= 0.0000000175817 SCF= 17 Eeigen=-561.9793021202532 (Hartree) NormRD= 0.0000000042661 SCF= 18 Eeigen=-561.9792640473598 (Hartree) NormRD= 0.0000000010371 SCF= 19 Eeigen=-561.9792464024345 (Hartree) NormRD= 0.0000000002525 SCF= 20 Eeigen=-561.9792381952195 (Hartree) NormRD= 0.0000000000616 SCF= 21 Eeigen=-561.9792372284307 (Hartree) NormRD= 0.0000000000468 SCF= 22 Eeigen=-561.9792371769229 (Hartree) NormRD= 0.0000000000461 SCF= 23 Eeigen=-561.9792371703520 (Hartree) NormRD= 0.0000000000460 SCF= 24 Eeigen=-561.9792371637800 (Hartree) NormRD= 0.0000000000459 SCF= 25 Eeigen=-561.9792371572206 (Hartree) NormRD= 0.0000000000458 SCF= 26 Eeigen=-561.9792371506711 (Hartree) NormRD= 0.0000000000457 SCF= 27 Eeigen=-561.9792371441262 (Hartree) NormRD= 0.0000000000456 SCF= 28 Eeigen=-561.9792371375864 (Hartree) NormRD= 0.0000000000455 SCF= 29 Eeigen=-561.9792371310522 (Hartree) NormRD= 0.0000000000454 SCF= 30 Eeigen=-561.9792371245254 (Hartree) NormRD= 0.0000000000454 SCF= 31 Eeigen=-561.9792371180092 (Hartree) NormRD= 0.0000000000453 SCF= 32 Eeigen=-561.9792371115034 (Hartree) NormRD= 0.0000000000452 SCF= 33 Eeigen=-561.9792371049929 (Hartree) NormRD= 0.0000000000451 SCF= 34 Eeigen=-561.9792370984984 (Hartree) NormRD= 0.0000000000450 SCF= 35 Eeigen=-561.9792370920044 (Hartree) NormRD= 0.0000000000449 SCF= 36 Eeigen=-561.9792370855233 (Hartree) NormRD= 0.0000000000448 SCF= 37 Eeigen=-561.9792370790468 (Hartree) NormRD= 0.0000000000447 SCF= 38 Eeigen=-561.9792370725778 (Hartree) NormRD= 0.0000000000446 SCF= 39 Eeigen=-561.9792370661149 (Hartree) NormRD= 0.0000000000445 SCF= 40 Eeigen=-561.9792370596613 (Hartree) NormRD= 0.0000000000444 SCF= 41 Eeigen=-561.9792370532078 (Hartree) NormRD= 0.0000000000444 SCF= 42 Eeigen=-561.9792370467671 (Hartree) NormRD= 0.0000000000443 SCF= 43 Eeigen=-561.9792370403298 (Hartree) NormRD= 0.0000000000442 SCF= 44 Eeigen=-561.9792370339035 (Hartree) NormRD= 0.0000000000441 SCF= 45 Eeigen=-561.9792370274835 (Hartree) NormRD= 0.0000000000440 SCF= 46 Eeigen=-561.9792370210633 (Hartree) NormRD= 0.0000000000439 SCF= 47 Eeigen=-561.9792370146561 (Hartree) NormRD= 0.0000000000438 SCF= 48 Eeigen=-561.9792370082560 (Hartree) NormRD= 0.0000000000437 SCF= 49 Eeigen=-561.9792370018623 (Hartree) NormRD= 0.0000000000436 SCF= 50 Eeigen=-561.9792369954756 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -196.4625566597546 n= 2 l= 0 -21.9989168928444 n= 2 l= 1 -18.4007093906776 n= 3 l= 0 -2.4757524762545 n= 3 l= 1 -1.5330884010118 n= 3 l= 2 -0.1118470041557 n= 4 l= 0 -0.0832285875822 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -561.9792369954756 Ekin = 954.0873537893149 EHart = 399.2614574081153 Exc = -43.2473857923343 Eec = -2257.3608754637098 Etot = Ekin + EHart + Exc + Eec Etot = -947.2594500586140 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.47289453092789 l mu 0 1 -0.08432019051342 l mu 0 2 0.67626720681345 l mu 0 3 1.89020551492939 l mu 0 4 3.52013307471463 l mu 1 0 -1.52879587297129 l mu 1 1 0.09714867174287 l mu 1 2 0.88738387107394 l mu 1 3 2.13238789852650 l mu 1 4 3.78831788562246 l mu 2 0 -0.10911538220231 l mu 2 1 0.42101520801112 l mu 2 2 1.29136350619644 l mu 2 3 2.56509341739725 l mu 2 4 4.24801141724461 l mu 3 0 0.60973810583636 l mu 3 1 1.45955325571657 l mu 3 2 2.61498817696137 l mu 3 3 4.10968319630272 l mu 3 4 5.96384207732229 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5