*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Na8.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 11 max.ocupied.N 3 total.electron 11.0000 valence.electron 7.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.303 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.05000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Simple local.part.vps 1 local.cutoff 2.00000 local.origin.ratio 3.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.33300 pcc.ratio.origin 11.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 8.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 4.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-86.3608336349250 (Hartree) NormRD= 0.0010730909665 SCF= 2 Eeigen=-86.4094077855428 (Hartree) NormRD= 0.0003837165534 SCF= 3 Eeigen=-86.4087115704294 (Hartree) NormRD= 0.0003821764414 SCF= 4 Eeigen=-86.2352954644781 (Hartree) NormRD= 0.0000989597088 SCF= 5 Eeigen=-86.0899171791245 (Hartree) NormRD= 0.0000160402184 SCF= 6 Eeigen=-86.0108338085617 (Hartree) NormRD= 0.0000019035827 SCF= 7 Eeigen=-85.9815479862831 (Hartree) NormRD= 0.0000001582183 SCF= 8 Eeigen=-85.9738449899352 (Hartree) NormRD= 0.0000000140111 SCF= 9 Eeigen=-85.9733421930255 (Hartree) NormRD= 0.0000000176498 SCF= 10 Eeigen=-85.9727605802906 (Hartree) NormRD= 0.0000000030315 SCF= 11 Eeigen=-85.9724517624262 (Hartree) NormRD= 0.0000000003181 SCF= 12 Eeigen=-85.9723817969494 (Hartree) NormRD= 0.0000000000957 SCF= 13 Eeigen=-85.9723765189884 (Hartree) NormRD= 0.0000000000694 SCF= 14 Eeigen=-85.9723761077759 (Hartree) NormRD= 0.0000000000674 SCF= 15 Eeigen=-85.9723760797519 (Hartree) NormRD= 0.0000000000673 SCF= 16 Eeigen=-85.9723760520027 (Hartree) NormRD= 0.0000000000672 SCF= 17 Eeigen=-85.9723760242857 (Hartree) NormRD= 0.0000000000670 SCF= 18 Eeigen=-85.9723759966042 (Hartree) NormRD= 0.0000000000669 SCF= 19 Eeigen=-85.9723759689553 (Hartree) NormRD= 0.0000000000668 SCF= 20 Eeigen=-85.9723759413415 (Hartree) NormRD= 0.0000000000666 SCF= 21 Eeigen=-85.9723759137598 (Hartree) NormRD= 0.0000000000665 SCF= 22 Eeigen=-85.9723758862133 (Hartree) NormRD= 0.0000000000664 SCF= 23 Eeigen=-85.9723758586997 (Hartree) NormRD= 0.0000000000662 SCF= 24 Eeigen=-85.9723758312197 (Hartree) NormRD= 0.0000000000661 SCF= 25 Eeigen=-85.9723758037734 (Hartree) NormRD= 0.0000000000660 SCF= 26 Eeigen=-85.9723757763604 (Hartree) NormRD= 0.0000000000659 SCF= 27 Eeigen=-85.9723757489807 (Hartree) NormRD= 0.0000000000657 SCF= 28 Eeigen=-85.9723757216353 (Hartree) NormRD= 0.0000000000656 SCF= 29 Eeigen=-85.9723756943225 (Hartree) NormRD= 0.0000000000655 SCF= 30 Eeigen=-85.9723756670435 (Hartree) NormRD= 0.0000000000653 SCF= 31 Eeigen=-85.9723756397971 (Hartree) NormRD= 0.0000000000652 SCF= 32 Eeigen=-85.9723756125845 (Hartree) NormRD= 0.0000000000651 SCF= 33 Eeigen=-85.9723755854078 (Hartree) NormRD= 0.0000000000650 SCF= 34 Eeigen=-85.9723755582590 (Hartree) NormRD= 0.0000000000648 SCF= 35 Eeigen=-85.9723755311459 (Hartree) NormRD= 0.0000000000647 SCF= 36 Eeigen=-85.9723755040657 (Hartree) NormRD= 0.0000000000646 SCF= 37 Eeigen=-85.9723754770186 (Hartree) NormRD= 0.0000000000645 SCF= 38 Eeigen=-85.9723754500043 (Hartree) NormRD= 0.0000000000643 SCF= 39 Eeigen=-85.9723754230239 (Hartree) NormRD= 0.0000000000642 SCF= 40 Eeigen=-85.9723753960757 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -37.7356440139863 n= 2 l= 0 -2.0611032339814 n= 2 l= 1 -1.0565445710689 n= 3 l= 0 -0.0904477097170 n= 3 l= 1 0.0112207622632 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -85.9723753960757 Ekin = 160.8343232619497 EHart = 79.8236433528833 Exc = -13.5274202146953 Eec = -388.5971834221212 Etot = Ekin + EHart + Exc + Eec Etot = -161.4666370219836 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.09016864803014 l mu 0 1 0.21239196119143 l mu 0 2 0.69036621774965 l mu 0 3 1.32298837778683 l mu 0 4 2.06949014553262 l mu 1 0 -1.05228569449698 l mu 1 1 0.01683177112135 l mu 1 2 0.34154791565789 l mu 1 3 0.86653834477570 l mu 1 4 1.58771315063527 l mu 2 0 0.13948677871850 l mu 2 1 0.49635691359602 l mu 2 2 1.02874414616257 l mu 2 3 1.73405029391578 l mu 2 4 2.59684755950840 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5