*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name He8.0 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile He8.0 # 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 8.0 # 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= -1.0725751720740 (Hartree) NormRD= 0.0000016417610 SCF= 2 Eeigen= -1.1856302217377 (Hartree) NormRD= 0.0010044486792 SCF= 3 Eeigen= -1.1855898901668 (Hartree) NormRD= 0.0010016957610 SCF= 4 Eeigen= -1.1711644744273 (Hartree) NormRD= 0.0002456852129 SCF= 5 Eeigen= -1.1621628439921 (Hartree) NormRD= 0.0000281435493 SCF= 6 Eeigen= -1.1591705386959 (Hartree) NormRD= 0.0000021719818 SCF= 7 Eeigen= -1.1585441497743 (Hartree) NormRD= 0.0000001624772 SCF= 8 Eeigen= -1.1584790893564 (Hartree) NormRD= 0.0000000140783 SCF= 9 Eeigen= -1.1584902116287 (Hartree) NormRD= 0.0000000011571 SCF= 10 Eeigen= -1.1584967448357 (Hartree) NormRD= 0.0000000001080 SCF= 11 Eeigen= -1.1584987085138 (Hartree) NormRD= 0.0000000000100 SCF= 12 Eeigen= -1.1584987733354 (Hartree) NormRD= 0.0000000000086 SCF= 13 Eeigen= -1.1584987741289 (Hartree) NormRD= 0.0000000000086 SCF= 14 Eeigen= -1.1584987749216 (Hartree) NormRD= 0.0000000000086 SCF= 15 Eeigen= -1.1584987757135 (Hartree) NormRD= 0.0000000000085 SCF= 16 Eeigen= -1.1584987765046 (Hartree) NormRD= 0.0000000000085 SCF= 17 Eeigen= -1.1584987772949 (Hartree) NormRD= 0.0000000000085 SCF= 18 Eeigen= -1.1584987780844 (Hartree) NormRD= 0.0000000000085 SCF= 19 Eeigen= -1.1584987788732 (Hartree) NormRD= 0.0000000000085 SCF= 20 Eeigen= -1.1584987796612 (Hartree) NormRD= 0.0000000000085 SCF= 21 Eeigen= -1.1584987804484 (Hartree) NormRD= 0.0000000000084 SCF= 22 Eeigen= -1.1584987812348 (Hartree) NormRD= 0.0000000000084 SCF= 23 Eeigen= -1.1584987820204 (Hartree) NormRD= 0.0000000000084 SCF= 24 Eeigen= -1.1584987828052 (Hartree) NormRD= 0.0000000000084 SCF= 25 Eeigen= -1.1584987835893 (Hartree) NormRD= 0.0000000000084 SCF= 26 Eeigen= -1.1584987843726 (Hartree) NormRD= 0.0000000000084 SCF= 27 Eeigen= -1.1584987851551 (Hartree) NormRD= 0.0000000000083 SCF= 28 Eeigen= -1.1584987859368 (Hartree) NormRD= 0.0000000000083 SCF= 29 Eeigen= -1.1584987867178 (Hartree) NormRD= 0.0000000000083 SCF= 30 Eeigen= -1.1584987874980 (Hartree) NormRD= 0.0000000000083 SCF= 31 Eeigen= -1.1584987882774 (Hartree) NormRD= 0.0000000000083 SCF= 32 Eeigen= -1.1584987890561 (Hartree) NormRD= 0.0000000000083 SCF= 33 Eeigen= -1.1584987898339 (Hartree) NormRD= 0.0000000000082 SCF= 34 Eeigen= -1.1584987906110 (Hartree) NormRD= 0.0000000000082 SCF= 35 Eeigen= -1.1584987913874 (Hartree) NormRD= 0.0000000000082 SCF= 36 Eeigen= -1.1584987921629 (Hartree) NormRD= 0.0000000000082 SCF= 37 Eeigen= -1.1584987929377 (Hartree) NormRD= 0.0000000000082 SCF= 38 Eeigen= -1.1584987937117 (Hartree) NormRD= 0.0000000000082 SCF= 39 Eeigen= -1.1584987944850 (Hartree) NormRD= 0.0000000000081 SCF= 40 Eeigen= -1.1584987952574 (Hartree) NormRD= 0.0000000000081 SCF= 41 Eeigen= -1.1584987960292 (Hartree) NormRD= 0.0000000000081 SCF= 42 Eeigen= -1.1584987968001 (Hartree) NormRD= 0.0000000000081 SCF= 43 Eeigen= -1.1584987975703 (Hartree) NormRD= 0.0000000000081 SCF= 44 Eeigen= -1.1584987983397 (Hartree) NormRD= 0.0000000000081 SCF= 45 Eeigen= -1.1584987991084 (Hartree) NormRD= 0.0000000000080 SCF= 46 Eeigen= -1.1584987998763 (Hartree) NormRD= 0.0000000000080 SCF= 47 Eeigen= -1.1584988006434 (Hartree) NormRD= 0.0000000000080 SCF= 48 Eeigen= -1.1584988014098 (Hartree) NormRD= 0.0000000000080 SCF= 49 Eeigen= -1.1584988021754 (Hartree) NormRD= 0.0000000000080 SCF= 50 Eeigen= -1.1584988029403 (Hartree) NormRD= 0.0000000000080 SCF= 51 Eeigen= -1.1584988037044 (Hartree) NormRD= 0.0000000000079 SCF= 52 Eeigen= -1.1584988044677 (Hartree) NormRD= 0.0000000000079 SCF= 53 Eeigen= -1.1584988052303 (Hartree) NormRD= 0.0000000000079 SCF= 54 Eeigen= -1.1584988059921 (Hartree) NormRD= 0.0000000000079 SCF= 55 Eeigen= -1.1584988067532 (Hartree) NormRD= 0.0000000000079 SCF= 56 Eeigen= -1.1584988075135 (Hartree) NormRD= 0.0000000000079 SCF= 57 Eeigen= -1.1584988082731 (Hartree) NormRD= 0.0000000000079 SCF= 58 Eeigen= -1.1584988090319 (Hartree) NormRD= 0.0000000000078 SCF= 59 Eeigen= -1.1584988097899 (Hartree) NormRD= 0.0000000000078 SCF= 60 Eeigen= -1.1584988105472 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -0.5792494052736 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1.1584988105472 Ekin = 2.8558675351309 EHart = 2.0267372313595 Exc = -1.0461025253149 Eec = -6.7295059741070 Etot = Ekin + EHart + Exc + Eec Etot = -2.8930037329315 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.57925812641898 l mu 0 1 0.06905833519676 l mu 0 2 0.38321922252379 l mu 0 3 0.88944893182809 l mu 0 4 1.56912568017685 l mu 0 5 2.41813856484948 l mu 0 6 3.43508108405960 l mu 0 7 4.61899787260526 l mu 0 8 5.96924728033860 l mu 0 9 7.48532694356533 l mu 0 10 9.16666969250896 l mu 0 11 11.01254325340860 l mu 0 12 13.02203841791216 l mu 0 13 15.19411356811841 l mu 0 14 17.52768203657444 l mu 1 0 0.10686646600159 l mu 1 1 0.37941784606492 l mu 1 2 0.82178981501334 l mu 1 3 1.42666992803640 l mu 1 4 2.19674935433117 l mu 1 5 3.13154810280987 l mu 1 6 4.23006762364206 l mu 1 7 5.49200637476859 l mu 1 8 6.91737069401449 l mu 1 9 8.50622085628126 l mu 1 10 10.25860677740464 l mu 1 11 12.17452545602382 l mu 1 12 14.25387813862603 l mu 1 13 16.49644307418379 l mu 1 14 18.90187373664996 l mu 2 0 0.23827191413114 l mu 2 1 0.60644933721958 l mu 2 2 1.14410212488858 l mu 2 3 1.84365588355212 l mu 2 4 2.70392087303897 l mu 2 5 3.72605256159476 l mu 2 6 4.91037584375485 l mu 2 7 6.25672877449029 l mu 2 8 7.76497928056979 l mu 2 9 9.43509620792342 l mu 2 10 11.26710957198056 l mu 2 11 13.26108446657520 l mu 2 12 15.41710366224524 l mu 2 13 17.73524930303097 l mu 2 14 20.21558236318008 l mu 3 0 0.37492841983773 l mu 3 1 0.83345515588126 l mu 3 2 1.45695015697572 l mu 3 3 2.24386644361916 l mu 3 4 3.19156549384781 l mu 3 5 4.29996585586632 l mu 3 6 5.56967686222820 l mu 3 7 7.00100699423190 l mu 3 8 8.59397232891037 l mu 3 9 10.34843194954741 l mu 3 10 12.26413439696523 l mu 3 11 14.34074196083925 l mu 3 12 16.57788059630363 l mu 3 13 18.97521775057636 l mu 3 14 21.53254909800632 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15