*************************************************** Input file *************************************************** # # File Name # System.CurrentDir ./ # default=./ System.Name Rb15.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Rb15.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 37 max.occupied.N 5 total.electron 37.0 valence.electron 9.0 # # parameters for solving 1D-differential equations # grid.xmin -9.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.6 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 12000 # 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 0.600 # 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 7 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.90 # default=smallest_cutoff_vps local.origin.ratio 2.00 # 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 on # ON|OFF pcc.ratio 0.12 # default=1.0 pcc.ratio.origin 10.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 15.0 # default=5.0 (Bohr) height.of.wall 30000.0 # 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 3200 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 0.2 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -552.0058053427620 n= 2 l= 0 -73.7416480894127 n= 2 l= 1 -65.3907111077085 n= 3 l= 0 -10.9419227857395 n= 3 l= 1 -8.2600583101225 n= 3 l= 2 -3.8190264167480 n= 4 l= 0 -1.1703476225778 n= 4 l= 1 -0.5857085205822 n= 5 l= 0 -0.0812900365927 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1759.4098695155346 Ekin = 3058.3711919394295 EHart = 1251.3056560647844 Exc = -100.4823738880726 Eec = -7189.9801367748087 Etot = Ekin + EHart + Exc + Eec Etot = -2980.7856626586672 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -1.17035996121187 l mu 0 1 -0.08175331620398 l mu 0 2 -0.00265985854557 l mu 0 3 0.12338899700548 l mu 0 4 0.30761027436351 l mu 0 5 0.54835802887539 l mu 0 6 0.84161462073640 l mu 0 7 1.18509364549246 l mu 0 8 1.57776204555765 l mu 0 9 2.01888496334522 l mu 0 10 2.50751890091326 l mu 0 11 3.04231972142851 l mu 0 12 3.62182238179061 l mu 0 13 4.24479955848585 l mu 0 14 4.91015184582456 l mu 1 0 -0.58571145924833 l mu 1 1 -0.06012992000426 l mu 1 2 0.03713961148859 l mu 1 3 0.17768200820869 l mu 1 4 0.37196471711862 l mu 1 5 0.62036828544185 l mu 1 6 0.92096907157520 l mu 1 7 1.27135798445835 l mu 1 8 1.67013280884793 l mu 1 9 2.11666056954201 l mu 1 10 2.61051588554017 l mu 1 11 3.15099761953577 l mu 1 12 3.73713318516289 l mu 1 13 4.36816208588535 l mu 1 14 5.04370425900803 l mu 2 0 -0.04170608387588 l mu 2 1 0.02841990584934 l mu 2 2 0.13607148501195 l mu 2 3 0.29790857437570 l mu 2 4 0.51176250288481 l mu 2 5 0.77297541118356 l mu 2 6 1.08172632954959 l mu 2 7 1.43785573704082 l mu 2 8 1.83976184692543 l mu 2 9 2.28587182273751 l mu 2 10 2.77561112731239 l mu 2 11 3.30929704593072 l mu 2 12 3.88745114558309 l mu 2 13 4.51081153339460 l mu 2 14 5.18058845556678 l mu 3 0 0.04606245799081 l mu 3 1 0.15140335515564 l mu 3 2 0.30434923175620 l mu 3 3 0.49658362748295 l mu 3 4 0.72643622626854 l mu 3 5 0.99970117791147 l mu 3 6 1.31704450376535 l mu 3 7 1.67889413354130 l mu 3 8 2.08700345979700 l mu 3 9 2.54211966656202 l mu 3 10 3.04398071940287 l mu 3 11 3.59269602406389 l mu 3 12 4.18890641071443 l mu 3 13 4.83293034712284 l mu 3 14 5.52465225563894 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15