*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cs12.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 55 max.ocupied.N 6 total.electron 55.0000 valence.electron 9.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.639 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.60000 local.origin.ratio 4.70000 log.deri.RadF.calc ON log.deri.MinE -3.50000 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 0.01000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 12.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 3.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-5258.2385654296850 (Hartree) NormRD=42185.6346413257488 SCF= 2 Eeigen=-5255.6346884741752 (Hartree) NormRD=42140.9196859342555 SCF= 3 Eeigen=-5428.1635365054244 (Hartree) NormRD=14118.2831670029500 SCF= 4 Eeigen=-5262.6888453439879 (Hartree) NormRD=4822.5231967050795 SCF= 5 Eeigen=-4856.2169266715746 (Hartree) NormRD=1510.7309229684354 SCF= 6 Eeigen=-4833.4528671501721 (Hartree) NormRD=524.0237990769585 SCF= 7 Eeigen=-4815.0369155373473 (Hartree) NormRD=182.5467013616679 SCF= 8 Eeigen=-4804.0210271625447 (Hartree) NormRD= 63.7631803888297 SCF= 9 Eeigen=-4798.1034725510599 (Hartree) NormRD= 22.3167005090705 SCF= 10 Eeigen=-4795.0084163276733 (Hartree) NormRD= 7.8244831027092 SCF= 11 Eeigen=-4793.3723185790795 (Hartree) NormRD= 2.7477346385479 SCF= 12 Eeigen=-4792.4911346901790 (Hartree) NormRD= 0.9662291622650 SCF= 13 Eeigen=-4792.0099236313481 (Hartree) NormRD= 0.3402095849491 SCF= 14 Eeigen=-4791.7460115209487 (Hartree) NormRD= 0.1199297529629 SCF= 15 Eeigen=-4791.6007403584299 (Hartree) NormRD= 0.0423253979931 SCF= 16 Eeigen=-4791.5204956609950 (Hartree) NormRD= 0.0149673365321 SCF= 17 Eeigen=-4791.4770388245479 (Hartree) NormRD= 0.0052915177124 SCF= 18 Eeigen=-4791.4534369392304 (Hartree) NormRD= 0.0018722464894 SCF= 19 Eeigen=-4791.4407337236607 (Hartree) NormRD= 0.0006629141416 SCF= 20 Eeigen=-4791.4339770710949 (Hartree) NormRD= 0.0002348711430 SCF= 21 Eeigen=-4791.4304412413067 (Hartree) NormRD= 0.0000832624018 SCF= 22 Eeigen=-4791.4286324630748 (Hartree) NormRD= 0.0000295315501 SCF= 23 Eeigen=-4791.4277361014365 (Hartree) NormRD= 0.0000104788671 SCF= 24 Eeigen=-4791.4273137649006 (Hartree) NormRD= 0.0000037197021 SCF= 25 Eeigen=-4791.4271313123863 (Hartree) NormRD= 0.0000013208232 SCF= 26 Eeigen=-4791.4270656404533 (Hartree) NormRD= 0.0000004691404 SCF= 27 Eeigen=-4791.4270533930921 (Hartree) NormRD= 0.0000001666723 SCF= 28 Eeigen=-4791.4270629451457 (Hartree) NormRD= 0.0000000592256 SCF= 29 Eeigen=-4791.4270792288644 (Hartree) NormRD= 0.0000000210486 SCF= 30 Eeigen=-4791.4270956066221 (Hartree) NormRD= 0.0000000074816 SCF= 31 Eeigen=-4791.4271095806143 (Hartree) NormRD= 0.0000000026596 SCF= 32 Eeigen=-4791.4271205735276 (Hartree) NormRD= 0.0000000009455 SCF= 33 Eeigen=-4791.4271288128657 (Hartree) NormRD= 0.0000000003361 SCF= 34 Eeigen=-4791.4271344675408 (Hartree) NormRD= 0.0000000001285 SCF= 35 Eeigen=-4791.4271358463757 (Hartree) NormRD= 0.0000000000976 SCF= 36 Eeigen=-4791.4271360065777 (Hartree) NormRD= 0.0000000000944 SCF= 37 Eeigen=-4791.4271360220109 (Hartree) NormRD= 0.0000000000941 SCF= 38 Eeigen=-4791.4271360316898 (Hartree) NormRD= 0.0000000000939 SCF= 39 Eeigen=-4791.4271360413723 (Hartree) NormRD= 0.0000000000938 SCF= 40 Eeigen=-4791.4271360510202 (Hartree) NormRD= 0.0000000000936 SCF= 41 Eeigen=-4791.4271360606726 (Hartree) NormRD= 0.0000000000934 SCF= 42 Eeigen=-4791.4271360703160 (Hartree) NormRD= 0.0000000000932 SCF= 43 Eeigen=-4791.4271360799494 (Hartree) NormRD= 0.0000000000930 SCF= 44 Eeigen=-4791.4271360895864 (Hartree) NormRD= 0.0000000000928 SCF= 45 Eeigen=-4791.4271360991961 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1311.5414956813365 n= 2 l= 0 -205.8878609971738 n= 2 l= 1 -185.0711838322035 n= 3 l= 0 -42.7725510527384 n= 3 l= 1 -36.1088960015951 n= 3 l= 2 -26.0036133511078 n= 4 l= 0 -8.0463225145114 n= 4 l= 1 -5.9141119685432 n= 4 l= 2 -2.7304132339352 n= 5 l= 0 -0.9785885990395 n= 5 l= 1 -0.4985695814223 n= 6 l= 0 -0.0766642565817 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4791.4271360991961 Ekin = 8207.8691306229139 EHart = 3050.4910349505994 Exc = -186.2625843712293 Eec = -18853.1999632655570 Etot = Ekin + EHart + Exc + Eec Etot = -7781.1023820632727 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.97626400306351 l mu 0 1 -0.07686199264992 l mu 0 2 0.07941748349648 l mu 0 3 0.31199486109864 l mu 0 4 0.63659072516295 l mu 1 0 -0.49633683676846 l mu 1 1 -0.01449659003504 l mu 1 2 0.14588262664310 l mu 1 3 0.39748333155734 l mu 1 4 0.73771543820986 l mu 2 0 -0.00975265162532 l mu 2 1 0.09793735669971 l mu 2 2 0.29295331272939 l mu 2 3 0.57385703733694 l mu 2 4 0.93371384753677 l mu 3 0 0.10050782414375 l mu 3 1 0.24509406778324 l mu 3 2 0.37867210336371 l mu 3 3 0.59496877385754 l mu 3 4 0.91139251964148 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5