*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ho10.0 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 2.485 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 10.00000 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=-8918.0218196861733 (Hartree) NormRD=108675.5695865381422 SCF= 2 Eeigen=-8492.9816449105456 (Hartree) NormRD=102684.8749572785018 SCF= 3 Eeigen=-8487.9853119624386 (Hartree) NormRD=98740.1619844864472 SCF= 4 Eeigen=-8634.5969138650053 (Hartree) NormRD=33234.7778985141049 SCF= 5 Eeigen=-8001.7393612850319 (Hartree) NormRD=10370.0805861958488 SCF= 6 Eeigen=-7792.6812788427496 (Hartree) NormRD=3512.3600035713698 SCF= 7 Eeigen=-7752.8026635144452 (Hartree) NormRD=1193.8040206242592 SCF= 8 Eeigen=-7753.2278103905646 (Hartree) NormRD=409.1225349166382 SCF= 9 Eeigen=-7749.9142465900468 (Hartree) NormRD=141.6726743504470 SCF= 10 Eeigen=-7749.0887926187415 (Hartree) NormRD= 49.4066402274435 SCF= 11 Eeigen=-7747.5800380316859 (Hartree) NormRD= 17.3234743634259 SCF= 12 Eeigen=-7747.1743763319182 (Hartree) NormRD= 6.0977322970948 SCF= 13 Eeigen=-7746.5455978688105 (Hartree) NormRD= 2.1522227006783 SCF= 14 Eeigen=-7746.4311966370105 (Hartree) NormRD= 0.7613945463153 SCF= 15 Eeigen=-7746.1796932841271 (Hartree) NormRD= 0.2697650865653 SCF= 16 Eeigen=-7746.1618957527189 (Hartree) NormRD= 0.0957815369742 SCF= 17 Eeigen=-7746.0597540801600 (Hartree) NormRD= 0.0340136563741 SCF= 18 Eeigen=-7746.0652228042882 (Hartree) NormRD= 0.0120940595488 SCF= 19 Eeigen=-7746.0225643090616 (Hartree) NormRD= 0.0043006459970 SCF= 20 Eeigen=-7746.0303483487005 (Hartree) NormRD= 0.0015311473505 SCF= 21 Eeigen=-7746.0120092404659 (Hartree) NormRD= 0.0005448800271 SCF= 22 Eeigen=-7746.0176779003841 (Hartree) NormRD= 0.0001941715417 SCF= 23 Eeigen=-7746.0095364975159 (Hartree) NormRD= 0.0000691197506 SCF= 24 Eeigen=-7746.0129863412194 (Hartree) NormRD= 0.0000246498334 SCF= 25 Eeigen=-7746.0092634916718 (Hartree) NormRD= 0.0000087743669 SCF= 26 Eeigen=-7746.0111971726428 (Hartree) NormRD= 0.0000031315140 SCF= 27 Eeigen=-7746.0094510066574 (Hartree) NormRD= 0.0000011143316 SCF= 28 Eeigen=-7746.0104872725942 (Hartree) NormRD= 0.0000003980652 SCF= 29 Eeigen=-7746.0096512483660 (Hartree) NormRD= 0.0000001415636 SCF= 30 Eeigen=-7746.0101919818471 (Hartree) NormRD= 0.0000000506360 SCF= 31 Eeigen=-7746.0097854301430 (Hartree) NormRD= 0.0000000179917 SCF= 32 Eeigen=-7746.0100629804820 (Hartree) NormRD= 0.0000000064483 SCF= 33 Eeigen=-7746.0098630536222 (Hartree) NormRD= 0.0000000022886 SCF= 34 Eeigen=-7746.0100040489942 (Hartree) NormRD= 0.0000000008228 SCF= 35 Eeigen=-7746.0099049744522 (Hartree) NormRD= 0.0000000002917 SCF= 36 Eeigen=-7746.0099635276856 (Hartree) NormRD= 0.0000000001304 SCF= 37 Eeigen=-7746.0099568088581 (Hartree) NormRD= 0.0000000001061 SCF= 38 Eeigen=-7746.0099562983942 (Hartree) NormRD= 0.0000000001034 SCF= 39 Eeigen=-7746.0099562472451 (Hartree) NormRD= 0.0000000001031 SCF= 40 Eeigen=-7746.0099562089144 (Hartree) NormRD= 0.0000000001029 SCF= 41 Eeigen=-7746.0099561707784 (Hartree) NormRD= 0.0000000001027 SCF= 42 Eeigen=-7746.0099561328152 (Hartree) NormRD= 0.0000000001025 SCF= 43 Eeigen=-7746.0099560950039 (Hartree) NormRD= 0.0000000001023 SCF= 44 Eeigen=-7746.0099560573890 (Hartree) NormRD= 0.0000000001021 SCF= 45 Eeigen=-7746.0099560198569 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2028.9726664914042 n= 2 l= 0 -339.7413827528515 n= 2 l= 1 -302.0914448287333 n= 3 l= 0 -75.8576880396707 n= 3 l= 1 -64.3801365078708 n= 3 l= 2 -49.1659376602459 n= 4 l= 0 -14.9438936380776 n= 4 l= 1 -11.1586613284740 n= 4 l= 2 -5.8668087025157 n= 4 l= 3 -0.1028610407951 n= 5 l= 0 -1.8432070719572 n= 5 l= 1 -0.9617797088266 n= 6 l= 0 -0.1406053560718 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -7746.0099560198569 Ekin = 13644.3073722845675 EHart = 4938.6173651481186 Exc = -262.8340863133160 Eec = -30918.7478925953001 Etot = Ekin + EHart + Exc + Eec Etot = -12598.6572414759303 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.84196131737086 l mu 0 1 -0.14310015603299 l mu 0 2 0.09273213029947 l mu 0 3 0.41149138113622 l mu 0 4 0.86314003623436 l mu 1 0 -0.95966260346493 l mu 1 1 -0.03145833119060 l mu 1 2 0.18864644496172 l mu 1 3 0.53813719751462 l mu 1 4 1.01669142012414 l mu 2 0 -0.04018287450642 l mu 2 1 0.12399426351714 l mu 2 2 0.39422525953422 l mu 2 3 0.78897105456585 l mu 2 4 1.30208306668932 l mu 3 0 -0.08688348031318 l mu 3 1 0.15998102507993 l mu 3 2 0.41143315069393 l mu 3 3 0.77194878765137 l mu 3 4 1.24663841035472 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5