*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cl5.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 17 max.ocupied.N 3 total.electron 17.0000 valence.electron 7.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.946 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 60 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 0.04000 pcc.ratio.origin 9.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-266.0205498831323 (Hartree) NormRD= 0.2266050632917 SCF= 2 Eeigen=-265.7958309433660 (Hartree) NormRD= 0.1894372309118 SCF= 3 Eeigen=-265.7844614756975 (Hartree) NormRD= 0.1869724341154 SCF= 4 Eeigen=-264.9205387226842 (Hartree) NormRD= 0.0472134064206 SCF= 5 Eeigen=-264.6874918548305 (Hartree) NormRD= 0.0059329713250 SCF= 6 Eeigen=-264.6793298266309 (Hartree) NormRD= 0.0004312184295 SCF= 7 Eeigen=-264.6620629710992 (Hartree) NormRD= 0.0000189457755 SCF= 8 Eeigen=-264.6630227576379 (Hartree) NormRD= 0.0000006841443 SCF= 9 Eeigen=-264.6612172902593 (Hartree) NormRD= 0.0000000232432 SCF= 10 Eeigen=-264.6617883541589 (Hartree) NormRD= 0.0000000012417 SCF= 11 Eeigen=-264.6614835272065 (Hartree) NormRD= 0.0000000000821 SCF= 12 Eeigen=-264.6616100801310 (Hartree) NormRD= 0.0000000000205 SCF= 13 Eeigen=-264.6616028617946 (Hartree) NormRD= 0.0000000000158 SCF= 14 Eeigen=-264.6616027314099 (Hartree) NormRD= 0.0000000000157 SCF= 15 Eeigen=-264.6616026346434 (Hartree) NormRD= 0.0000000000157 SCF= 16 Eeigen=-264.6616025380520 (Hartree) NormRD= 0.0000000000156 SCF= 17 Eeigen=-264.6616024416323 (Hartree) NormRD= 0.0000000000156 SCF= 18 Eeigen=-264.6616023453845 (Hartree) NormRD= 0.0000000000155 SCF= 19 Eeigen=-264.6616022493092 (Hartree) NormRD= 0.0000000000155 SCF= 20 Eeigen=-264.6616021534054 (Hartree) NormRD= 0.0000000000154 SCF= 21 Eeigen=-264.6616020576720 (Hartree) NormRD= 0.0000000000153 SCF= 22 Eeigen=-264.6616019621089 (Hartree) NormRD= 0.0000000000153 SCF= 23 Eeigen=-264.6616018667201 (Hartree) NormRD= 0.0000000000152 SCF= 24 Eeigen=-264.6616017714994 (Hartree) NormRD= 0.0000000000152 SCF= 25 Eeigen=-264.6616016764491 (Hartree) NormRD= 0.0000000000151 SCF= 26 Eeigen=-264.6616015815670 (Hartree) NormRD= 0.0000000000151 SCF= 27 Eeigen=-264.6616014868582 (Hartree) NormRD= 0.0000000000150 SCF= 28 Eeigen=-264.6616013923176 (Hartree) NormRD= 0.0000000000150 SCF= 29 Eeigen=-264.6616012979437 (Hartree) NormRD= 0.0000000000149 SCF= 30 Eeigen=-264.6616012037381 (Hartree) NormRD= 0.0000000000149 SCF= 31 Eeigen=-264.6616011097042 (Hartree) NormRD= 0.0000000000148 SCF= 32 Eeigen=-264.6616010158327 (Hartree) NormRD= 0.0000000000147 SCF= 33 Eeigen=-264.6616009221363 (Hartree) NormRD= 0.0000000000147 SCF= 34 Eeigen=-264.6616008286026 (Hartree) NormRD= 0.0000000000146 SCF= 35 Eeigen=-264.6616007352388 (Hartree) NormRD= 0.0000000000146 SCF= 36 Eeigen=-264.6616006420390 (Hartree) NormRD= 0.0000000000145 SCF= 37 Eeigen=-264.6616005490047 (Hartree) NormRD= 0.0000000000145 SCF= 38 Eeigen=-264.6616004561421 (Hartree) NormRD= 0.0000000000144 SCF= 39 Eeigen=-264.6616003634419 (Hartree) NormRD= 0.0000000000144 SCF= 40 Eeigen=-264.6616002709060 (Hartree) NormRD= 0.0000000000143 SCF= 41 Eeigen=-264.6616001785385 (Hartree) NormRD= 0.0000000000143 SCF= 42 Eeigen=-264.6616000863346 (Hartree) NormRD= 0.0000000000142 SCF= 43 Eeigen=-264.6615999942930 (Hartree) NormRD= 0.0000000000142 SCF= 44 Eeigen=-264.6615999024199 (Hartree) NormRD= 0.0000000000141 SCF= 45 Eeigen=-264.6615998107131 (Hartree) NormRD= 0.0000000000141 SCF= 46 Eeigen=-264.6615997191611 (Hartree) NormRD= 0.0000000000140 SCF= 47 Eeigen=-264.6615996277794 (Hartree) NormRD= 0.0000000000140 SCF= 48 Eeigen=-264.6615995365763 (Hartree) NormRD= 0.0000000000139 SCF= 49 Eeigen=-264.6615994455033 (Hartree) NormRD= 0.0000000000139 SCF= 50 Eeigen=-264.6615993546084 (Hartree) NormRD= 0.0000000000138 SCF= 51 Eeigen=-264.6615992638757 (Hartree) NormRD= 0.0000000000137 SCF= 52 Eeigen=-264.6615991733063 (Hartree) NormRD= 0.0000000000137 SCF= 53 Eeigen=-264.6615990828976 (Hartree) NormRD= 0.0000000000136 SCF= 54 Eeigen=-264.6615989926516 (Hartree) NormRD= 0.0000000000136 SCF= 55 Eeigen=-264.6615989025661 (Hartree) NormRD= 0.0000000000135 SCF= 56 Eeigen=-264.6615988126392 (Hartree) NormRD= 0.0000000000135 SCF= 57 Eeigen=-264.6615987228776 (Hartree) NormRD= 0.0000000000135 SCF= 58 Eeigen=-264.6615986332754 (Hartree) NormRD= 0.0000000000134 SCF= 59 Eeigen=-264.6615985438213 (Hartree) NormRD= 0.0000000000134 SCF= 60 Eeigen=-264.6615984545471 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -100.7204229167920 n= 2 l= 0 -9.2030344342490 n= 2 l= 1 -6.9939887434365 n= 3 l= 0 -0.7223918866354 n= 3 l= 1 -0.2811935037150 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -264.6615984545471 Ekin = 461.5514247609705 EHart = 204.2885180770627 Exc = -26.7893463503362 Eec = -1099.3737491530221 Etot = Ekin + EHart + Exc + Eec Etot = -460.3231526653251 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.72063810117916 l mu 0 1 0.32423291122220 l mu 0 2 1.49637939874860 l mu 0 3 3.16280225079337 l mu 0 4 5.22046486578505 l mu 1 0 -0.27906188558158 l mu 1 1 0.52550637517858 l mu 1 2 1.72529474528108 l mu 1 3 3.40030666239249 l mu 1 4 5.50270119062954 l mu 2 0 0.28891269329118 l mu 2 1 0.92843698672329 l mu 2 2 2.08844383282790 l mu 2 3 3.75239098194744 l mu 2 4 5.91739820911420 l mu 3 0 0.80377267169990 l mu 3 1 1.86955572568078 l mu 3 2 3.37339145174840 l mu 3 3 5.35607031002320 l mu 3 4 7.81865365631469 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5