*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ho11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 67 max.ocupied.N 6 total.electron 67.0000 valence.electron 21.0000 <<< 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 3.70000 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 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=-8918.0499461701456 (Hartree) NormRD=108692.8161853935890 SCF= 2 Eeigen=-8493.0658350607100 (Hartree) NormRD=102684.1914099745627 SCF= 3 Eeigen=-8488.1012479220772 (Hartree) NormRD=98750.5215532728471 SCF= 4 Eeigen=-8635.5086127809464 (Hartree) NormRD=33239.5049705152996 SCF= 5 Eeigen=-8001.8221508100114 (Hartree) NormRD=10370.7993502555928 SCF= 6 Eeigen=-7792.7591194024126 (Hartree) NormRD=3512.6215062692459 SCF= 7 Eeigen=-7752.8695581331704 (Hartree) NormRD=1193.9042754098195 SCF= 8 Eeigen=-7753.2848824967541 (Hartree) NormRD=409.1531782341140 SCF= 9 Eeigen=-7749.9681294194206 (Hartree) NormRD=141.6835321359052 SCF= 10 Eeigen=-7749.1508458078561 (Hartree) NormRD= 49.4099708206918 SCF= 11 Eeigen=-7747.6665476045773 (Hartree) NormRD= 17.3243207395081 SCF= 12 Eeigen=-7747.2974093311104 (Hartree) NormRD= 6.0978787575700 SCF= 13 Eeigen=-7746.7060064481220 (Hartree) NormRD= 2.1522169432004 SCF= 14 Eeigen=-7746.6235624930114 (Hartree) NormRD= 0.7613773166265 SCF= 15 Eeigen=-7746.3948010614922 (Hartree) NormRD= 0.2697548285566 SCF= 16 Eeigen=-7746.3934872231421 (Hartree) NormRD= 0.0957263941038 SCF= 17 Eeigen=-7746.3014946472404 (Hartree) NormRD= 0.0339938996127 SCF= 18 Eeigen=-7746.3139071435407 (Hartree) NormRD= 0.0120871043720 SCF= 19 Eeigen=-7746.2751874971254 (Hartree) NormRD= 0.0042981997237 SCF= 20 Eeigen=-7746.2856879552219 (Hartree) NormRD= 0.0015303028814 SCF= 21 Eeigen=-7746.2687550252049 (Hartree) NormRD= 0.0005445870226 SCF= 22 Eeigen=-7746.2754393319037 (Hartree) NormRD= 0.0001940720502 SCF= 23 Eeigen=-7746.2677825380315 (Hartree) NormRD= 0.0000690854838 SCF= 24 Eeigen=-7746.2716119567976 (Hartree) NormRD= 0.0000246384330 SCF= 25 Eeigen=-7746.2680441369275 (Hartree) NormRD= 0.0000087705212 SCF= 26 Eeigen=-7746.2700901138387 (Hartree) NormRD= 0.0000031302053 SCF= 27 Eeigen=-7746.2684202580031 (Hartree) NormRD= 0.0000011139057 SCF= 28 Eeigen=-7746.2694952149204 (Hartree) NormRD= 0.0000003979209 SCF= 29 Eeigen=-7746.2686860928716 (Hartree) NormRD= 0.0000001415176 SCF= 30 Eeigen=-7746.2692402698385 (Hartree) NormRD= 0.0000000506205 SCF= 31 Eeigen=-7746.2688431975521 (Hartree) NormRD= 0.0000000179870 SCF= 32 Eeigen=-7746.2691254883521 (Hartree) NormRD= 0.0000000064468 SCF= 33 Eeigen=-7746.2689288819865 (Hartree) NormRD= 0.0000000022881 SCF= 34 Eeigen=-7746.2690715892622 (Hartree) NormRD= 0.0000000008227 SCF= 35 Eeigen=-7746.2689736594639 (Hartree) NormRD= 0.0000000002916 SCF= 36 Eeigen=-7746.2690327296059 (Hartree) NormRD= 0.0000000001304 SCF= 37 Eeigen=-7746.2690261196549 (Hartree) NormRD= 0.0000000001061 SCF= 38 Eeigen=-7746.2690256217002 (Hartree) NormRD= 0.0000000001034 SCF= 39 Eeigen=-7746.2690255718944 (Hartree) NormRD= 0.0000000001031 SCF= 40 Eeigen=-7746.2690255345469 (Hartree) NormRD= 0.0000000001029 SCF= 41 Eeigen=-7746.2690254973722 (Hartree) NormRD= 0.0000000001027 SCF= 42 Eeigen=-7746.2690254603822 (Hartree) NormRD= 0.0000000001025 SCF= 43 Eeigen=-7746.2690254235431 (Hartree) NormRD= 0.0000000001023 SCF= 44 Eeigen=-7746.2690253869287 (Hartree) NormRD= 0.0000000001021 SCF= 45 Eeigen=-7746.2690253504006 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2028.9856310565747 n= 2 l= 0 -339.7471136220864 n= 2 l= 1 -302.0965064317935 n= 3 l= 0 -75.8613056807965 n= 3 l= 1 -64.3845318283470 n= 3 l= 2 -49.1690822863036 n= 4 l= 0 -14.9470854591644 n= 4 l= 1 -11.1622418724366 n= 4 l= 2 -5.8701927748074 n= 4 l= 3 -0.1058749875637 n= 5 l= 0 -1.8464368590934 n= 5 l= 1 -0.9650428654599 n= 6 l= 0 -0.1432832662179 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -7746.2690253504006 Ekin = 13644.2453197100276 EHart = 4938.4523872319041 Exc = -262.8325692390353 Eec = -30918.6168655030087 Etot = Ekin + EHart + Exc + Eec Etot = -12598.7517278001123 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.84518227558146 l mu 0 1 -0.14574754962835 l mu 0 2 0.06121404472143 l mu 0 3 0.31369654855025 l mu 0 4 0.67692187060079 l mu 1 0 -0.96290764355674 l mu 1 1 -0.03783004878655 l mu 1 2 0.14037074820867 l mu 1 3 0.41954815319813 l mu 1 4 0.80566063209764 l mu 2 0 -0.04344465367356 l mu 2 1 0.09661182226026 l mu 2 2 0.31356755461452 l mu 2 3 0.63328217541607 l mu 2 4 1.05079126583797 l mu 3 0 -0.08985835378224 l mu 3 1 0.13285550334565 l mu 3 2 0.33779839845295 l mu 3 3 0.63282245215336 l mu 3 4 1.01930068025160 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5