*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Dy9.0 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 2.398 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 9.00000 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=-8474.9730640861253 (Hartree) NormRD=100105.3036587702518 SCF= 2 Eeigen=-8182.5760750779391 (Hartree) NormRD=95866.9230505428568 SCF= 3 Eeigen=-8175.0206325388226 (Hartree) NormRD=91086.7134882963292 SCF= 4 Eeigen=-8239.4946458331324 (Hartree) NormRD=30786.4417452891539 SCF= 5 Eeigen=-7775.7620817410534 (Hartree) NormRD=9519.2498957337284 SCF= 6 Eeigen=-7530.6206560099508 (Hartree) NormRD=3232.0100704201482 SCF= 7 Eeigen=-7477.0025286720129 (Hartree) NormRD=1099.7540382740585 SCF= 8 Eeigen=-7478.5804707749303 (Hartree) NormRD=376.6191314773501 SCF= 9 Eeigen=-7476.7161400470950 (Hartree) NormRD=130.3548030028854 SCF= 10 Eeigen=-7475.9909148214565 (Hartree) NormRD= 45.4521951917512 SCF= 11 Eeigen=-7474.8118134700535 (Hartree) NormRD= 15.9360307205867 SCF= 12 Eeigen=-7474.2502775443691 (Hartree) NormRD= 5.6088867759947 SCF= 13 Eeigen=-7473.6967906505470 (Hartree) NormRD= 1.9798543831825 SCF= 14 Eeigen=-7473.4516856490627 (Hartree) NormRD= 0.7005522541421 SCF= 15 Eeigen=-7473.2298126892347 (Hartree) NormRD= 0.2482322629240 SCF= 16 Eeigen=-7473.1384096858274 (Hartree) NormRD= 0.0880784228423 SCF= 17 Eeigen=-7473.0550710324178 (Hartree) NormRD= 0.0312812783738 SCF= 18 Eeigen=-7473.0234764424094 (Hartree) NormRD= 0.0111196499726 SCF= 19 Eeigen=-7472.9932093765010 (Hartree) NormRD= 0.0039547089218 SCF= 20 Eeigen=-7472.9828906188159 (Hartree) NormRD= 0.0014073873574 SCF= 21 Eeigen=-7472.9721240325571 (Hartree) NormRD= 0.0005009613583 SCF= 22 Eeigen=-7472.9689522527242 (Hartree) NormRD= 0.0001784048616 SCF= 23 Eeigen=-7472.9651732408856 (Hartree) NormRD= 0.0000635344980 SCF= 24 Eeigen=-7472.9642722687540 (Hartree) NormRD= 0.0000226357457 SCF= 25 Eeigen=-7472.9629533214566 (Hartree) NormRD= 0.0000080632215 SCF= 26 Eeigen=-7472.9627321141061 (Hartree) NormRD= 0.0000028734304 SCF= 27 Eeigen=-7472.9622758728110 (Hartree) NormRD= 0.0000010236679 SCF= 28 Eeigen=-7472.9622373273378 (Hartree) NormRD= 0.0000003648459 SCF= 29 Eeigen=-7472.9620800149751 (Hartree) NormRD= 0.0000001299778 SCF= 30 Eeigen=-7472.9620871979214 (Hartree) NormRD= 0.0000000463296 SCF= 31 Eeigen=-7472.9620307439000 (Hartree) NormRD= 0.0000000165033 SCF= 32 Eeigen=-7472.9620353327364 (Hartree) NormRD= 0.0000000058823 SCF= 33 Eeigen=-7472.9620179349286 (Hartree) NormRD= 0.0000000020953 SCF= 34 Eeigen=-7472.9620220506204 (Hartree) NormRD= 0.0000000007468 SCF= 35 Eeigen=-7472.9620161475759 (Hartree) NormRD= 0.0000000002660 SCF= 36 Eeigen=-7472.9620179760277 (Hartree) NormRD= 0.0000000001300 SCF= 37 Eeigen=-7472.9620178011437 (Hartree) NormRD= 0.0000000001100 SCF= 38 Eeigen=-7472.9620177851721 (Hartree) NormRD= 0.0000000001077 SCF= 39 Eeigen=-7472.9620177834659 (Hartree) NormRD= 0.0000000001075 SCF= 40 Eeigen=-7472.9620177819788 (Hartree) NormRD= 0.0000000001072 SCF= 41 Eeigen=-7472.9620177805009 (Hartree) NormRD= 0.0000000001070 SCF= 42 Eeigen=-7472.9620177790048 (Hartree) NormRD= 0.0000000001068 SCF= 43 Eeigen=-7472.9620177775651 (Hartree) NormRD= 0.0000000001066 SCF= 44 Eeigen=-7472.9620177761017 (Hartree) NormRD= 0.0000000001064 SCF= 45 Eeigen=-7472.9620177746574 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1962.2153324479195 n= 2 l= 0 -327.0898396403742 n= 2 l= 1 -291.2383559160057 n= 3 l= 0 -72.7799230150501 n= 3 l= 1 -61.8023062691218 n= 3 l= 2 -47.0741522183939 n= 4 l= 0 -14.3517312128493 n= 4 l= 1 -10.7307570098673 n= 4 l= 2 -5.6325461808544 n= 4 l= 3 -0.0952282294923 n= 5 l= 0 -1.7830008259349 n= 5 l= 1 -0.9348803391818 n= 6 l= 0 -0.1326499989680 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -7472.9620177746574 Ekin = 13117.3850805678576 EHart = 4751.7027807122704 Exc = -255.7367429248218 Eec = -29754.3788056647536 Etot = Ekin + EHart + Exc + Eec Etot = -12141.0276873094481 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.78167395311699 l mu 0 1 -0.13470766731491 l mu 0 2 0.14699320696913 l mu 0 3 0.56183403791298 l mu 0 4 1.13959476915458 l mu 1 0 -0.93305958977525 l mu 1 1 -0.01927838128435 l mu 1 2 0.26355559648989 l mu 1 3 0.71270680009593 l mu 1 4 1.31951923682883 l mu 2 0 -0.03823435315049 l mu 2 1 0.16371630764542 l mu 2 2 0.50968868540668 l mu 2 3 1.01007714869894 l mu 2 4 1.65679028104249 l mu 3 0 -0.08004011085538 l mu 3 1 0.19725057397446 l mu 3 2 0.51172488882610 l mu 3 3 0.96245322909431 l mu 3 4 1.56043912994820 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5