*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name H4.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 1 max.ocupied.N 1 total.electron 1.0000 valence.electron 1.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.792 grid.num 10000 grid.num.output 2000 <<< SCF >>> scf.maxIter 60 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.70000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 2 local.type Polynomial local.part.vps 2 local.cutoff 0.80000 local.origin.ratio 4.20000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc OFF pcc.ratio 0.20000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 4.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen= -0.1675810275141 (Hartree) NormRD= 0.0013413792225 SCF= 2 Eeigen= -0.2025846275263 (Hartree) NormRD= 0.0014281118251 SCF= 3 Eeigen= -0.2025438272795 (Hartree) NormRD= 0.0014248156111 SCF= 4 Eeigen= -0.1846690578342 (Hartree) NormRD= 0.0003554830591 SCF= 5 Eeigen= -0.1718645719559 (Hartree) NormRD= 0.0000390248588 SCF= 6 Eeigen= -0.1664928053500 (Hartree) NormRD= 0.0000025628939 SCF= 7 Eeigen= -0.1648038378684 (Hartree) NormRD= 0.0000001637740 SCF= 8 Eeigen= -0.1643874274153 (Hartree) NormRD= 0.0000000189980 SCF= 9 Eeigen= -0.1642842498495 (Hartree) NormRD= 0.0000000026462 SCF= 10 Eeigen= -0.1642621956163 (Hartree) NormRD= 0.0000000003462 SCF= 11 Eeigen= -0.1642575248763 (Hartree) NormRD= 0.0000000000410 SCF= 12 Eeigen= -0.1642571950940 (Hartree) NormRD= 0.0000000000244 SCF= 13 Eeigen= -0.1642571859396 (Hartree) NormRD= 0.0000000000240 SCF= 14 Eeigen= -0.1642571850280 (Hartree) NormRD= 0.0000000000239 SCF= 15 Eeigen= -0.1642571841174 (Hartree) NormRD= 0.0000000000239 SCF= 16 Eeigen= -0.1642571832077 (Hartree) NormRD= 0.0000000000238 SCF= 17 Eeigen= -0.1642571822991 (Hartree) NormRD= 0.0000000000238 SCF= 18 Eeigen= -0.1642571813914 (Hartree) NormRD= 0.0000000000237 SCF= 19 Eeigen= -0.1642571804848 (Hartree) NormRD= 0.0000000000237 SCF= 20 Eeigen= -0.1642571795791 (Hartree) NormRD= 0.0000000000237 SCF= 21 Eeigen= -0.1642571786744 (Hartree) NormRD= 0.0000000000236 SCF= 22 Eeigen= -0.1642571777707 (Hartree) NormRD= 0.0000000000236 SCF= 23 Eeigen= -0.1642571768679 (Hartree) NormRD= 0.0000000000235 SCF= 24 Eeigen= -0.1642571759662 (Hartree) NormRD= 0.0000000000235 SCF= 25 Eeigen= -0.1642571750654 (Hartree) NormRD= 0.0000000000234 SCF= 26 Eeigen= -0.1642571741656 (Hartree) NormRD= 0.0000000000234 SCF= 27 Eeigen= -0.1642571732668 (Hartree) NormRD= 0.0000000000233 SCF= 28 Eeigen= -0.1642571723690 (Hartree) NormRD= 0.0000000000233 SCF= 29 Eeigen= -0.1642571714721 (Hartree) NormRD= 0.0000000000232 SCF= 30 Eeigen= -0.1642571705762 (Hartree) NormRD= 0.0000000000232 SCF= 31 Eeigen= -0.1642571696813 (Hartree) NormRD= 0.0000000000232 SCF= 32 Eeigen= -0.1642571687874 (Hartree) NormRD= 0.0000000000231 SCF= 33 Eeigen= -0.1642571678944 (Hartree) NormRD= 0.0000000000231 SCF= 34 Eeigen= -0.1642571670024 (Hartree) NormRD= 0.0000000000230 SCF= 35 Eeigen= -0.1642571661114 (Hartree) NormRD= 0.0000000000230 SCF= 36 Eeigen= -0.1642571652214 (Hartree) NormRD= 0.0000000000229 SCF= 37 Eeigen= -0.1642571643323 (Hartree) NormRD= 0.0000000000229 SCF= 38 Eeigen= -0.1642571634442 (Hartree) NormRD= 0.0000000000228 SCF= 39 Eeigen= -0.1642571625571 (Hartree) NormRD= 0.0000000000228 SCF= 40 Eeigen= -0.1642571616709 (Hartree) NormRD= 0.0000000000228 SCF= 41 Eeigen= -0.1642571607857 (Hartree) NormRD= 0.0000000000227 SCF= 42 Eeigen= -0.1642571599014 (Hartree) NormRD= 0.0000000000227 SCF= 43 Eeigen= -0.1642571590181 (Hartree) NormRD= 0.0000000000226 SCF= 44 Eeigen= -0.1642571581358 (Hartree) NormRD= 0.0000000000226 SCF= 45 Eeigen= -0.1642571572544 (Hartree) NormRD= 0.0000000000225 SCF= 46 Eeigen= -0.1642571563740 (Hartree) NormRD= 0.0000000000225 SCF= 47 Eeigen= -0.1642571554946 (Hartree) NormRD= 0.0000000000224 SCF= 48 Eeigen= -0.1642571546161 (Hartree) NormRD= 0.0000000000224 SCF= 49 Eeigen= -0.1642571537385 (Hartree) NormRD= 0.0000000000224 SCF= 50 Eeigen= -0.1642571528620 (Hartree) NormRD= 0.0000000000223 SCF= 51 Eeigen= -0.1642571519863 (Hartree) NormRD= 0.0000000000223 SCF= 52 Eeigen= -0.1642571511117 (Hartree) NormRD= 0.0000000000222 SCF= 53 Eeigen= -0.1642571502379 (Hartree) NormRD= 0.0000000000222 SCF= 54 Eeigen= -0.1642571493651 (Hartree) NormRD= 0.0000000000221 SCF= 55 Eeigen= -0.1642571484933 (Hartree) NormRD= 0.0000000000221 SCF= 56 Eeigen= -0.1642571476225 (Hartree) NormRD= 0.0000000000221 SCF= 57 Eeigen= -0.1642571467525 (Hartree) NormRD= 0.0000000000220 SCF= 58 Eeigen= -0.1642571458836 (Hartree) NormRD= 0.0000000000220 SCF= 59 Eeigen= -0.1642571450155 (Hartree) NormRD= 0.0000000000219 SCF= 60 Eeigen= -0.1642571441484 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -0.1642571441484 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -0.1642571441484 Ekin = 0.5532428131997 EHart = 0.3308117914373 Exc = -0.2678757301474 Eec = -1.0302960356797 Etot = Ekin + EHart + Exc + Eec Etot = -0.4141171611901 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.16357455071191 l mu 0 1 0.76987729726713 l mu 0 2 2.36294568479359 l mu 0 3 4.65645577228063 l mu 0 4 7.64662152469976 l mu 1 0 0.44369177005360 l mu 1 1 1.68332500684957 l mu 1 2 3.62404415383883 l mu 1 3 6.25584586599384 l mu 1 4 9.57407417631808 l mu 2 0 0.94458206189041 l mu 2 1 2.55167418778452 l mu 2 2 4.84887992770056 l mu 2 3 7.83135430372078 l mu 2 4 11.49515595164104 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5