*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Dy11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 66 max.ocupied.N 6 total.electron 66.0000 valence.electron 20.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.565 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 3.80000 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 11.00000 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=-8475.0403671331569 (Hartree) NormRD=100110.3141141216765 SCF= 2 Eeigen=-8182.7402562900206 (Hartree) NormRD=95865.6796567584533 SCF= 3 Eeigen=-8175.1987381200361 (Hartree) NormRD=91092.1629342221422 SCF= 4 Eeigen=-8240.1091408000048 (Hartree) NormRD=30787.6219030712782 SCF= 5 Eeigen=-7775.5551144005958 (Hartree) NormRD=9519.8184534779302 SCF= 6 Eeigen=-7530.6515681269257 (Hartree) NormRD=3232.1282883567333 SCF= 7 Eeigen=-7477.1063273877144 (Hartree) NormRD=1099.7880522998839 SCF= 8 Eeigen=-7478.6868950661774 (Hartree) NormRD=376.6302339613218 SCF= 9 Eeigen=-7476.8289655530734 (Hartree) NormRD=130.3571025742758 SCF= 10 Eeigen=-7476.1529716681362 (Hartree) NormRD= 45.4498230162328 SCF= 11 Eeigen=-7475.0687683878614 (Hartree) NormRD= 15.9341737886970 SCF= 12 Eeigen=-7474.6265771972930 (Hartree) NormRD= 5.6083444945884 SCF= 13 Eeigen=-7474.1823831303336 (Hartree) NormRD= 1.9795223015833 SCF= 14 Eeigen=-7474.0257675844841 (Hartree) NormRD= 0.7002479010288 SCF= 15 Eeigen=-7473.8656753174473 (Hartree) NormRD= 0.2481165974468 SCF= 16 Eeigen=-7473.8173417072203 (Hartree) NormRD= 0.0880364377798 SCF= 17 Eeigen=-7473.7612264150939 (Hartree) NormRD= 0.0312664153701 SCF= 18 Eeigen=-7473.7473715058977 (Hartree) NormRD= 0.0111145955601 SCF= 19 Eeigen=-7473.7277636181752 (Hartree) NormRD= 0.0039530206176 SCF= 20 Eeigen=-7473.7242435216285 (Hartree) NormRD= 0.0014068468003 SCF= 21 Eeigen=-7473.7174385067710 (Hartree) NormRD= 0.0005007912100 SCF= 22 Eeigen=-7473.7167599751656 (Hartree) NormRD= 0.0001783542437 SCF= 23 Eeigen=-7473.7144182940956 (Hartree) NormRD= 0.0000635199354 SCF= 24 Eeigen=-7473.7144193741269 (Hartree) NormRD= 0.0000226320310 SCF= 25 Eeigen=-7473.7136177881284 (Hartree) NormRD= 0.0000080623898 SCF= 26 Eeigen=-7473.7137180247410 (Hartree) NormRD= 0.0000028733357 SCF= 27 Eeigen=-7473.7134452502269 (Hartree) NormRD= 0.0000010237001 SCF= 28 Eeigen=-7473.7135216057904 (Hartree) NormRD= 0.0000003648852 SCF= 29 Eeigen=-7473.7134291772400 (Hartree) NormRD= 0.0000001300012 SCF= 30 Eeigen=-7473.7134720265822 (Hartree) NormRD= 0.0000000463400 SCF= 31 Eeigen=-7473.7134414731090 (Hartree) NormRD= 0.0000000165088 SCF= 32 Eeigen=-7473.7134634207214 (Hartree) NormRD= 0.0000000058850 SCF= 33 Eeigen=-7473.7134531097763 (Hartree) NormRD= 0.0000000020963 SCF= 34 Eeigen=-7473.7134635477159 (Hartree) NormRD= 0.0000000007473 SCF= 35 Eeigen=-7473.7134600584277 (Hartree) NormRD= 0.0000000002662 SCF= 36 Eeigen=-7473.7134636215360 (Hartree) NormRD= 0.0000000001300 SCF= 37 Eeigen=-7473.7134636844039 (Hartree) NormRD= 0.0000000001100 SCF= 38 Eeigen=-7473.7134636975661 (Hartree) NormRD= 0.0000000001077 SCF= 39 Eeigen=-7473.7134636990322 (Hartree) NormRD= 0.0000000001075 SCF= 40 Eeigen=-7473.7134637003846 (Hartree) NormRD= 0.0000000001072 SCF= 41 Eeigen=-7473.7134637016834 (Hartree) NormRD= 0.0000000001070 SCF= 42 Eeigen=-7473.7134637030022 (Hartree) NormRD= 0.0000000001068 SCF= 43 Eeigen=-7473.7134637043382 (Hartree) NormRD= 0.0000000001066 SCF= 44 Eeigen=-7473.7134637056579 (Hartree) NormRD= 0.0000000001064 SCF= 45 Eeigen=-7473.7134637069885 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1962.2451299090258 n= 2 l= 0 -327.1049446246835 n= 2 l= 1 -291.2521416248278 n= 3 l= 0 -72.7907416558132 n= 3 l= 1 -61.8146903417674 n= 3 l= 2 -47.0840267732639 n= 4 l= 0 -14.3617275668550 n= 4 l= 1 -10.7415386637552 n= 4 l= 2 -5.6429431404207 n= 4 l= 3 -0.1048886221661 n= 5 l= 0 -1.7931582189225 n= 5 l= 1 -0.9450410480907 n= 6 l= 0 -0.1415021636182 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -7473.7134637069885 Ekin = 13117.2473914809980 EHart = 4751.1421953128665 Exc = -255.7300180280666 Eec = -29753.8799966014740 Etot = Ekin + EHart + Exc + Eec Etot = -12141.2204278356767 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.79181154965202 l mu 0 1 -0.14347801998643 l mu 0 2 0.06264584907806 l mu 0 3 0.31704310573220 l mu 0 4 0.68240822880243 l mu 1 0 -0.94318802616538 l mu 1 1 -0.03818919157580 l mu 1 2 0.14084515648020 l mu 1 3 0.42100381139359 l mu 1 4 0.80785606095027 l mu 2 0 -0.04817411966162 l mu 2 1 0.09482789420145 l mu 2 2 0.31255188370905 l mu 2 3 0.63332764197626 l mu 2 4 1.05210907986194 l mu 3 0 -0.08958328183297 l mu 3 1 0.13161143175444 l mu 3 2 0.33615038850715 l mu 3 3 0.63068126781415 l mu 3 4 1.01667968398902 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5