*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Co5.5R Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 27 max.ocupied.N 4 total.electron 27.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.015 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 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 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.40000 local.origin.ratio 4.10000 log.deri.RadF.calc ON log.deri.MinE -1.50000 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 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=-823.7524429750284 (Hartree) NormRD= 5.3463678970522 SCF= 2 Eeigen=-822.6404321204997 (Hartree) NormRD= 5.0541546848278 SCF= 3 Eeigen=-822.3701585315461 (Hartree) NormRD= 4.8579121684026 SCF= 4 Eeigen=-819.6115096692338 (Hartree) NormRD= 2.2604370140121 SCF= 5 Eeigen=-854.2700214312380 (Hartree) NormRD= 3.1374538309693 SCF= 6 Eeigen=-840.3573487196467 (Hartree) NormRD= 1.5501753697648 SCF= 7 Eeigen=-806.4192465655522 (Hartree) NormRD= 6.4818141029432 SCF= 8 Eeigen=-815.4083864532464 (Hartree) NormRD= 0.1284595372084 SCF= 9 Eeigen=-815.4575015332362 (Hartree) NormRD= 0.0890433738783 SCF= 10 Eeigen=-815.5495898161074 (Hartree) NormRD= 0.0192425760987 SCF= 11 Eeigen=-815.5046508334395 (Hartree) NormRD= 0.0025658254872 SCF= 12 Eeigen=-815.5464308790514 (Hartree) NormRD= 0.0002247070524 SCF= 13 Eeigen=-815.5254496255118 (Hartree) NormRD= 0.0000233597943 SCF= 14 Eeigen=-815.5734408052224 (Hartree) NormRD= 0.0000040179576 SCF= 15 Eeigen=-815.5193402849295 (Hartree) NormRD= 0.0000078562511 SCF= 16 Eeigen=-815.5480772249750 (Hartree) NormRD= 0.0000002426774 SCF= 17 Eeigen=-815.5531157123597 (Hartree) NormRD= 0.0000000202926 SCF= 18 Eeigen=-815.5544426259173 (Hartree) NormRD= 0.0000000049599 SCF= 19 Eeigen=-815.5542219373530 (Hartree) NormRD= 0.0000000018772 SCF= 20 Eeigen=-815.5544604226375 (Hartree) NormRD= 0.0000000002420 SCF= 21 Eeigen=-815.5543430851135 (Hartree) NormRD= 0.0000000000878 SCF= 22 Eeigen=-815.5544011389727 (Hartree) NormRD= 0.0000000000267 SCF= 23 Eeigen=-815.5544035273621 (Hartree) NormRD= 0.0000000000250 SCF= 24 Eeigen=-815.5544036713936 (Hartree) NormRD= 0.0000000000249 SCF= 25 Eeigen=-815.5544038150219 (Hartree) NormRD= 0.0000000000248 SCF= 26 Eeigen=-815.5544039582408 (Hartree) NormRD= 0.0000000000247 SCF= 27 Eeigen=-815.5544041010539 (Hartree) NormRD= 0.0000000000246 SCF= 28 Eeigen=-815.5544042434706 (Hartree) NormRD= 0.0000000000245 SCF= 29 Eeigen=-815.5544043854730 (Hartree) NormRD= 0.0000000000244 SCF= 30 Eeigen=-815.5544045270811 (Hartree) NormRD= 0.0000000000243 SCF= 31 Eeigen=-815.5544046682920 (Hartree) NormRD= 0.0000000000242 SCF= 32 Eeigen=-815.5544048091023 (Hartree) NormRD= 0.0000000000241 SCF= 33 Eeigen=-815.5544049495063 (Hartree) NormRD= 0.0000000000240 SCF= 34 Eeigen=-815.5544050895252 (Hartree) NormRD= 0.0000000000239 SCF= 35 Eeigen=-815.5544052291398 (Hartree) NormRD= 0.0000000000238 SCF= 36 Eeigen=-815.5544053683636 (Hartree) NormRD= 0.0000000000237 SCF= 37 Eeigen=-815.5544055071949 (Hartree) NormRD= 0.0000000000236 SCF= 38 Eeigen=-815.5544056456349 (Hartree) NormRD= 0.0000000000235 SCF= 39 Eeigen=-815.5544057836815 (Hartree) NormRD= 0.0000000000234 SCF= 40 Eeigen=-815.5544059213421 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -278.1171061161692 n= 2 l= 0 -32.9245385425268 n= 2 l= 1 -28.2686763962148 n= 3 l= 0 -3.7130139303128 n= 3 l= 1 -2.3909378477955 n= 3 l= 2 -0.2805676931272 n= 4 l= 0 -0.1661490749962 n= 4 l= 1 0.0427196476241 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -815.5544059213421 Ekin = 1405.0783323939036 EHart = 593.5409553976468 Exc = -56.9680236060316 Eec = -3332.2955228351066 Etot = Ekin + EHart + Exc + Eec Etot = -1390.6442586495878 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.16524558541072 l mu 0 1 0.54294601630126 l mu 0 2 1.62457809068738 l mu 0 3 2.93476005894931 l mu 0 4 4.44345525829018 l mu 1 0 -2.38638469988912 l mu 1 1 0.04483917458036 l mu 1 2 0.76435055694804 l mu 1 3 1.94257729828827 l mu 1 4 3.53858667420599 l mu 2 0 -0.27455509499497 l mu 2 1 0.37773726666605 l mu 2 2 1.22143825653993 l mu 2 3 2.48986396930745 l mu 2 4 4.18455901380191 l mu 3 0 0.63098097940793 l mu 3 1 1.53398674107108 l mu 3 2 2.79859652116383 l mu 3 3 4.42421957823401 l mu 3 4 6.37673816358272 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5