*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name C6.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 6 max.ocupied.N 2 total.electron 6.0000 valence.electron 4.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.140 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 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 9 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 1.40000 local.origin.ratio 4.00000 log.deri.RadF.calc ON log.deri.MinE -1.50000 log.deri.MaxE 1.50000 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 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 6.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 16.00000 num.of.partition 2400 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-21.1874997506336 (Hartree) NormRD= 0.0008944513141 SCF= 2 Eeigen=-21.3153022566058 (Hartree) NormRD= 0.0002523810060 SCF= 3 Eeigen=-21.3152027175830 (Hartree) NormRD= 0.0002515454501 SCF= 4 Eeigen=-21.2852071430577 (Hartree) NormRD= 0.0000656972174 SCF= 5 Eeigen=-21.2718369821776 (Hartree) NormRD= 0.0000100716177 SCF= 6 Eeigen=-21.2690688917098 (Hartree) NormRD= 0.0000009386114 SCF= 7 Eeigen=-21.2679720885420 (Hartree) NormRD= 0.0000000520672 SCF= 8 Eeigen=-21.2677651006400 (Hartree) NormRD= 0.0000000020387 SCF= 9 Eeigen=-21.2676289772984 (Hartree) NormRD= 0.0000000000875 SCF= 10 Eeigen=-21.2676247575624 (Hartree) NormRD= 0.0000000000041 SCF= 11 Eeigen=-21.2676234947288 (Hartree) NormRD= 0.0000000000034 SCF= 12 Eeigen=-21.2676234786676 (Hartree) NormRD= 0.0000000000034 SCF= 13 Eeigen=-21.2676234626313 (Hartree) NormRD= 0.0000000000034 SCF= 14 Eeigen=-21.2676234466199 (Hartree) NormRD= 0.0000000000034 SCF= 15 Eeigen=-21.2676234306333 (Hartree) NormRD= 0.0000000000034 SCF= 16 Eeigen=-21.2676234146715 (Hartree) NormRD= 0.0000000000034 SCF= 17 Eeigen=-21.2676233987346 (Hartree) NormRD= 0.0000000000034 SCF= 18 Eeigen=-21.2676233828223 (Hartree) NormRD= 0.0000000000034 SCF= 19 Eeigen=-21.2676233669347 (Hartree) NormRD= 0.0000000000034 SCF= 20 Eeigen=-21.2676233510716 (Hartree) NormRD= 0.0000000000034 SCF= 21 Eeigen=-21.2676233352332 (Hartree) NormRD= 0.0000000000033 SCF= 22 Eeigen=-21.2676233194192 (Hartree) NormRD= 0.0000000000033 SCF= 23 Eeigen=-21.2676233036299 (Hartree) NormRD= 0.0000000000033 SCF= 24 Eeigen=-21.2676232878650 (Hartree) NormRD= 0.0000000000033 SCF= 25 Eeigen=-21.2676232721246 (Hartree) NormRD= 0.0000000000033 SCF= 26 Eeigen=-21.2676232564086 (Hartree) NormRD= 0.0000000000033 SCF= 27 Eeigen=-21.2676232407168 (Hartree) NormRD= 0.0000000000033 SCF= 28 Eeigen=-21.2676232250493 (Hartree) NormRD= 0.0000000000033 SCF= 29 Eeigen=-21.2676232094062 (Hartree) NormRD= 0.0000000000033 SCF= 30 Eeigen=-21.2676231937872 (Hartree) NormRD= 0.0000000000033 SCF= 31 Eeigen=-21.2676231781925 (Hartree) NormRD= 0.0000000000033 SCF= 32 Eeigen=-21.2676231626221 (Hartree) NormRD= 0.0000000000033 SCF= 33 Eeigen=-21.2676231470756 (Hartree) NormRD= 0.0000000000032 SCF= 34 Eeigen=-21.2676231315532 (Hartree) NormRD= 0.0000000000032 SCF= 35 Eeigen=-21.2676231160549 (Hartree) NormRD= 0.0000000000032 SCF= 36 Eeigen=-21.2676231005805 (Hartree) NormRD= 0.0000000000032 SCF= 37 Eeigen=-21.2676230851301 (Hartree) NormRD= 0.0000000000032 SCF= 38 Eeigen=-21.2676230697035 (Hartree) NormRD= 0.0000000000032 SCF= 39 Eeigen=-21.2676230543010 (Hartree) NormRD= 0.0000000000032 SCF= 40 Eeigen=-21.2676230389222 (Hartree) NormRD= 0.0000000000032 SCF= 41 Eeigen=-21.2676230235673 (Hartree) NormRD= 0.0000000000032 SCF= 42 Eeigen=-21.2676230082360 (Hartree) NormRD= 0.0000000000032 SCF= 43 Eeigen=-21.2676229929286 (Hartree) NormRD= 0.0000000000032 SCF= 44 Eeigen=-21.2676229776447 (Hartree) NormRD= 0.0000000000032 SCF= 45 Eeigen=-21.2676229623845 (Hartree) NormRD= 0.0000000000032 SCF= 46 Eeigen=-21.2676229471479 (Hartree) NormRD= 0.0000000000031 SCF= 47 Eeigen=-21.2676229319350 (Hartree) NormRD= 0.0000000000031 SCF= 48 Eeigen=-21.2676229167456 (Hartree) NormRD= 0.0000000000031 SCF= 49 Eeigen=-21.2676229015795 (Hartree) NormRD= 0.0000000000031 SCF= 50 Eeigen=-21.2676228864371 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -9.9487081406861 n= 2 l= 0 -0.4945146052225 n= 2 l= 1 -0.1905886973100 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -21.2676228864371 Ekin = 37.2356672823410 EHart = 17.6992604872156 Exc = -4.7413024772223 Eec = -87.6593915255922 Etot = Ekin + EHart + Exc + Eec Etot = -37.4657662332579 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.49326901972075 l mu 0 1 0.13933287211364 l mu 0 2 0.74474211484418 l mu 0 3 1.64486426194432 l mu 0 4 2.80804108513068 l mu 1 0 -0.19017394816160 l mu 1 1 0.23429760520642 l mu 1 2 0.82985297675376 l mu 1 3 1.70317901885941 l mu 1 4 2.84836911674943 l mu 2 0 0.27159931083612 l mu 2 1 0.77338956153412 l mu 2 2 1.52926555028542 l mu 2 3 2.54356371225156 l mu 2 4 3.81633324859945 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5