*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name He10.0 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile He10.0 # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 2 max.occupied.N 1 total.electron 2.0 valence.electron 2.0 # # parameters for solving 1D-differential equations # grid.xmin -7.8 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.0 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 10000 # default=4000 grid.num.output 500 # default=2000 # # SCF # scf.maxIter 60 # default=40 scf.Mixing.Type Simple # Simple|GR-Pulay scf.Init.Mixing.Weight 0.10 # default=0.300 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.700 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-13 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 4 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 0 # default=0 local.cutoff 1.00 # default=smallest_cutoff_vps local.origin.ratio 3.00 # default=3.0 log.deri.RadF.calc off # ON|OFF log.deri.MinE -2.0 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 100 # default=50 ghost.check off # ON|OFF # # Core electron density for partial core correction # pcc.ratio=rho_core/rho_V, # pcc.ratio.origin = rho_core(orgin)/rho_core(ip) # charge.pcc.calc off # ON|OFF pcc.ratio 0.05 # default=1.0 pcc.ratio.origin 6.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 10.0 # default=5.0 (Bohr) height.of.wall 20000.0 # default=4000.0 (Hartree) rising.edge 0.2 # default=0.5(Bohr),r1=rc-rising.edge search.LowerE -3.000 # default=-3.000 (Hartree) search.UpperE 60.000 # default=20.000 (Hartree) num.of.partition 2000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen= -1.0725769641650 (Hartree) NormRD= 0.0000016585426 SCF= 2 Eeigen= -1.1856305557441 (Hartree) NormRD= 0.0010041169190 SCF= 3 Eeigen= -1.1855923141174 (Hartree) NormRD= 0.0010013300767 SCF= 4 Eeigen= -1.1713521868469 (Hartree) NormRD= 0.0002519139554 SCF= 5 Eeigen= -1.1622673705106 (Hartree) NormRD= 0.0000292972866 SCF= 6 Eeigen= -1.1592112534836 (Hartree) NormRD= 0.0000022763420 SCF= 7 Eeigen= -1.1585649731350 (Hartree) NormRD= 0.0000001701011 SCF= 8 Eeigen= -1.1584963971454 (Hartree) NormRD= 0.0000000147151 SCF= 9 Eeigen= -1.1585074220131 (Hartree) NormRD= 0.0000000012131 SCF= 10 Eeigen= -1.1585141317819 (Hartree) NormRD= 0.0000000001131 SCF= 11 Eeigen= -1.1585161526736 (Hartree) NormRD= 0.0000000000105 SCF= 12 Eeigen= -1.1585162225471 (Hartree) NormRD= 0.0000000000089 SCF= 13 Eeigen= -1.1585162233604 (Hartree) NormRD= 0.0000000000089 SCF= 14 Eeigen= -1.1585162241729 (Hartree) NormRD= 0.0000000000089 SCF= 15 Eeigen= -1.1585162249846 (Hartree) NormRD= 0.0000000000089 SCF= 16 Eeigen= -1.1585162257955 (Hartree) NormRD= 0.0000000000089 SCF= 17 Eeigen= -1.1585162266056 (Hartree) NormRD= 0.0000000000088 SCF= 18 Eeigen= -1.1585162274149 (Hartree) NormRD= 0.0000000000088 SCF= 19 Eeigen= -1.1585162282234 (Hartree) NormRD= 0.0000000000088 SCF= 20 Eeigen= -1.1585162290311 (Hartree) NormRD= 0.0000000000088 SCF= 21 Eeigen= -1.1585162298379 (Hartree) NormRD= 0.0000000000088 SCF= 22 Eeigen= -1.1585162306440 (Hartree) NormRD= 0.0000000000088 SCF= 23 Eeigen= -1.1585162314493 (Hartree) NormRD= 0.0000000000087 SCF= 24 Eeigen= -1.1585162322538 (Hartree) NormRD= 0.0000000000087 SCF= 25 Eeigen= -1.1585162330575 (Hartree) NormRD= 0.0000000000087 SCF= 26 Eeigen= -1.1585162338604 (Hartree) NormRD= 0.0000000000087 SCF= 27 Eeigen= -1.1585162346625 (Hartree) NormRD= 0.0000000000087 SCF= 28 Eeigen= -1.1585162354638 (Hartree) NormRD= 0.0000000000086 SCF= 29 Eeigen= -1.1585162362643 (Hartree) NormRD= 0.0000000000086 SCF= 30 Eeigen= -1.1585162370640 (Hartree) NormRD= 0.0000000000086 SCF= 31 Eeigen= -1.1585162378629 (Hartree) NormRD= 0.0000000000086 SCF= 32 Eeigen= -1.1585162386610 (Hartree) NormRD= 0.0000000000086 SCF= 33 Eeigen= -1.1585162394584 (Hartree) NormRD= 0.0000000000086 SCF= 34 Eeigen= -1.1585162402549 (Hartree) NormRD= 0.0000000000085 SCF= 35 Eeigen= -1.1585162410507 (Hartree) NormRD= 0.0000000000085 SCF= 36 Eeigen= -1.1585162418456 (Hartree) NormRD= 0.0000000000085 SCF= 37 Eeigen= -1.1585162426398 (Hartree) NormRD= 0.0000000000085 SCF= 38 Eeigen= -1.1585162434332 (Hartree) NormRD= 0.0000000000085 SCF= 39 Eeigen= -1.1585162442258 (Hartree) NormRD= 0.0000000000085 SCF= 40 Eeigen= -1.1585162450176 (Hartree) NormRD= 0.0000000000084 SCF= 41 Eeigen= -1.1585162458086 (Hartree) NormRD= 0.0000000000084 SCF= 42 Eeigen= -1.1585162465989 (Hartree) NormRD= 0.0000000000084 SCF= 43 Eeigen= -1.1585162473883 (Hartree) NormRD= 0.0000000000084 SCF= 44 Eeigen= -1.1585162481770 (Hartree) NormRD= 0.0000000000084 SCF= 45 Eeigen= -1.1585162489649 (Hartree) NormRD= 0.0000000000084 SCF= 46 Eeigen= -1.1585162497520 (Hartree) NormRD= 0.0000000000083 SCF= 47 Eeigen= -1.1585162505383 (Hartree) NormRD= 0.0000000000083 SCF= 48 Eeigen= -1.1585162513239 (Hartree) NormRD= 0.0000000000083 SCF= 49 Eeigen= -1.1585162521087 (Hartree) NormRD= 0.0000000000083 SCF= 50 Eeigen= -1.1585162528927 (Hartree) NormRD= 0.0000000000083 SCF= 51 Eeigen= -1.1585162536759 (Hartree) NormRD= 0.0000000000083 SCF= 52 Eeigen= -1.1585162544583 (Hartree) NormRD= 0.0000000000082 SCF= 53 Eeigen= -1.1585162552400 (Hartree) NormRD= 0.0000000000082 SCF= 54 Eeigen= -1.1585162560209 (Hartree) NormRD= 0.0000000000082 SCF= 55 Eeigen= -1.1585162568010 (Hartree) NormRD= 0.0000000000082 SCF= 56 Eeigen= -1.1585162575803 (Hartree) NormRD= 0.0000000000082 SCF= 57 Eeigen= -1.1585162583589 (Hartree) NormRD= 0.0000000000082 SCF= 58 Eeigen= -1.1585162591367 (Hartree) NormRD= 0.0000000000081 SCF= 59 Eeigen= -1.1585162599137 (Hartree) NormRD= 0.0000000000081 SCF= 60 Eeigen= -1.1585162606900 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -0.5792581303450 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1.1585162606900 Ekin = 2.8558474531504 EHart = 2.0267190249344 Exc = -1.0460955530930 Eec = -6.7294758006087 Etot = Ekin + EHart + Exc + Eec Etot = -2.8930048756170 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.57926701318284 l mu 0 1 0.03809763893673 l mu 0 2 0.22342878202336 l mu 0 3 0.53549053885976 l mu 0 4 0.96024947671464 l mu 0 5 1.49306167383417 l mu 0 6 2.13241362824563 l mu 0 7 2.87765477304404 l mu 0 8 3.72832488007853 l mu 0 9 4.68407998752223 l mu 0 10 5.74467526588777 l mu 0 11 6.90990895376470 l mu 0 12 8.17956693462439 l mu 0 13 9.55339045033212 l mu 0 14 11.03106374602890 l mu 1 0 0.07246743556869 l mu 1 1 0.23966918983165 l mu 1 2 0.51941793176138 l mu 1 3 0.90224176539694 l mu 1 4 1.38820340004171 l mu 1 5 1.97847254958396 l mu 1 6 2.67293393297662 l mu 1 7 3.47109641970370 l mu 1 8 4.37269017136239 l mu 1 9 5.37764713281487 l mu 1 10 6.48597419553625 l mu 1 11 7.69769494789477 l mu 1 12 9.01283316766499 l mu 1 13 10.43140319144624 l mu 1 14 11.95339814233316 l mu 2 0 0.15697174925469 l mu 2 1 0.38840179428682 l mu 2 2 0.72655483479100 l mu 2 3 1.17010290956884 l mu 2 4 1.71606293728669 l mu 2 5 2.36394247326071 l mu 2 6 3.11424011228532 l mu 2 7 3.96726967601734 l mu 2 8 4.92304581487989 l mu 2 9 5.98149033562341 l mu 2 10 7.14254515611543 l mu 2 11 8.40618777525265 l mu 2 12 9.77242000332215 l mu 2 13 11.24125885046593 l mu 2 14 12.81273134350495 l mu 3 0 0.24317159435121 l mu 3 1 0.53446883511122 l mu 3 2 0.92726849347305 l mu 3 3 1.42488796627026 l mu 3 4 2.02605582296376 l mu 3 5 2.72948401089968 l mu 3 6 3.53484843044582 l mu 3 7 4.44233942042550 l mu 3 8 5.45218556058253 l mu 3 9 6.56449998354967 l mu 3 10 7.77930028924857 l mu 3 11 9.09654827765771 l mu 3 12 10.51616752106002 l mu 3 13 12.03804852584997 l mu 3 14 13.66205473173436 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15