*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Be7.0_1s Log.print Off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Be7.0_1s # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 4 max.occupied.N 2 total.electron 4.0 valence.electron 4.0 # # parameters for solving 1D-differential equations # grid.xmin -7.5 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 2.8 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 9000 # 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 0.800 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 9 # default=6 scf.criterion 1.0e-13 # default=1.0e-9 # # Pseudopotetial, 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 1 # default=0 local.cutoff 0.50 # default=smallest_cutoff_vps local.origin.ratio 5.00 # default=3.0 log.deri.RadF.calc off # ON|OFF log.deri.MinE -5.0 # 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 0.25 # default=1.0 pcc.ratio.origin 5.00 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 7.0 # 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 4000 # default=300 matching.point.ratio 0.65 # default=0.67 PAO.potential.charge 1.5 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-12.5655179473481 (Hartree) NormRD= 3.1964855300307 SCF= 2 Eeigen=-12.8414368354780 (Hartree) NormRD= 3.3085429366518 SCF= 3 Eeigen=-12.8382278264031 (Hartree) NormRD= 3.2985713150266 SCF= 4 Eeigen=-10.9734998851775 (Hartree) NormRD= 1.1774503917572 SCF= 5 Eeigen= -9.2035949274013 (Hartree) NormRD= 0.1601179721534 SCF= 6 Eeigen= -8.4311155379863 (Hartree) NormRD= 0.0115610470972 SCF= 7 Eeigen= -8.2055669556957 (Hartree) NormRD= 0.0006245967531 SCF= 8 Eeigen= -8.1540696115622 (Hartree) NormRD= 0.0000373342375 SCF= 9 Eeigen= -8.1442835814661 (Hartree) NormRD= 0.0000026017908 SCF= 10 Eeigen= -8.1428650752217 (Hartree) NormRD= 0.0000001475176 SCF= 11 Eeigen= -8.1427703927687 (Hartree) NormRD= 0.0000000072058 SCF= 12 Eeigen= -8.1427826413607 (Hartree) NormRD= 0.0000000003626 SCF= 13 Eeigen= -8.1427916547441 (Hartree) NormRD= 0.0000000000190 SCF= 14 Eeigen= -8.1427928876709 (Hartree) NormRD= 0.0000000000099 SCF= 15 Eeigen= -8.1427929052975 (Hartree) NormRD= 0.0000000000098 SCF= 16 Eeigen= -8.1427929084777 (Hartree) NormRD= 0.0000000000098 SCF= 17 Eeigen= -8.1427929116545 (Hartree) NormRD= 0.0000000000098 SCF= 18 Eeigen= -8.1427929148303 (Hartree) NormRD= 0.0000000000097 SCF= 19 Eeigen= -8.1427929180064 (Hartree) NormRD= 0.0000000000097 SCF= 20 Eeigen= -8.1427929211787 (Hartree) NormRD= 0.0000000000097 SCF= 21 Eeigen= -8.1427929243426 (Hartree) NormRD= 0.0000000000097 SCF= 22 Eeigen= -8.1427929275090 (Hartree) NormRD= 0.0000000000097 SCF= 23 Eeigen= -8.1427929306725 (Hartree) NormRD= 0.0000000000097 SCF= 24 Eeigen= -8.1427929338294 (Hartree) NormRD= 0.0000000000096 SCF= 25 Eeigen= -8.1427929369893 (Hartree) NormRD= 0.0000000000096 SCF= 26 Eeigen= -8.1427929401465 (Hartree) NormRD= 0.0000000000096 SCF= 27 Eeigen= -8.1427929432919 (Hartree) NormRD= 0.0000000000096 SCF= 28 Eeigen= -8.1427929464390 (Hartree) NormRD= 0.0000000000096 SCF= 29 Eeigen= -8.1427929495884 (Hartree) NormRD= 0.0000000000095 SCF= 30 Eeigen= -8.1427929527286 (Hartree) NormRD= 0.0000000000095 SCF= 31 Eeigen= -8.1427929558699 (Hartree) NormRD= 0.0000000000095 SCF= 32 Eeigen= -8.1427929590050 (Hartree) NormRD= 0.0000000000095 SCF= 33 Eeigen= -8.1427929621384 (Hartree) NormRD= 0.0000000000095 SCF= 34 Eeigen= -8.1427929652751 (Hartree) NormRD= 0.0000000000094 SCF= 35 Eeigen= -8.1427929683993 (Hartree) NormRD= 0.0000000000094 SCF= 36 Eeigen= -8.1427929715280 (Hartree) NormRD= 0.0000000000094 SCF= 37 Eeigen= -8.1427929746532 (Hartree) NormRD= 0.0000000000094 SCF= 38 Eeigen= -8.1427929777726 (Hartree) NormRD= 0.0000000000094 SCF= 39 Eeigen= -8.1427929808905 (Hartree) NormRD= 0.0000000000094 SCF= 40 Eeigen= -8.1427929840040 (Hartree) NormRD= 0.0000000000093 SCF= 41 Eeigen= -8.1427929871186 (Hartree) NormRD= 0.0000000000093 SCF= 42 Eeigen= -8.1427929902281 (Hartree) NormRD= 0.0000000000093 SCF= 43 Eeigen= -8.1427929933371 (Hartree) NormRD= 0.0000000000093 SCF= 44 Eeigen= -8.1427929964408 (Hartree) NormRD= 0.0000000000093 SCF= 45 Eeigen= -8.1427929995474 (Hartree) NormRD= 0.0000000000093 SCF= 46 Eeigen= -8.1427930026452 (Hartree) NormRD= 0.0000000000092 SCF= 47 Eeigen= -8.1427930057435 (Hartree) NormRD= 0.0000000000092 SCF= 48 Eeigen= -8.1427930088362 (Hartree) NormRD= 0.0000000000092 SCF= 49 Eeigen= -8.1427930119265 (Hartree) NormRD= 0.0000000000092 SCF= 50 Eeigen= -8.1427930150178 (Hartree) NormRD= 0.0000000000092 SCF= 51 Eeigen= -8.1427930181027 (Hartree) NormRD= 0.0000000000091 SCF= 52 Eeigen= -8.1427930211849 (Hartree) NormRD= 0.0000000000091 SCF= 53 Eeigen= -8.1427930242654 (Hartree) NormRD= 0.0000000000091 SCF= 54 Eeigen= -8.1427930273445 (Hartree) NormRD= 0.0000000000091 SCF= 55 Eeigen= -8.1427930304200 (Hartree) NormRD= 0.0000000000091 SCF= 56 Eeigen= -8.1427930334931 (Hartree) NormRD= 0.0000000000091 SCF= 57 Eeigen= -8.1427930365608 (Hartree) NormRD= 0.0000000000090 SCF= 58 Eeigen= -8.1427930396313 (Hartree) NormRD= 0.0000000000090 SCF= 59 Eeigen= -8.1427930426941 (Hartree) NormRD= 0.0000000000090 SCF= 60 Eeigen= -8.1427930457596 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -3.8776429425317 n= 2 l= 0 -0.1937535803481 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -8.1427930457596 Ekin = 14.5731506059956 EHart = 7.2223615006300 Exc = -2.7206003509728 Eec = -33.6922977580482 Etot = Ekin + EHart + Exc + Eec Etot = -14.6173860023955 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -3.87774643620888 l mu 0 1 -0.19288131468012 l mu 0 2 -0.35460394704675 l mu 0 3 0.15329433721557 l mu 0 4 0.91098833056661 l mu 0 5 1.92043116825612 l mu 0 6 3.17038847675557 l mu 0 7 4.65421095573629 l mu 0 8 6.36748198143137 l mu 0 9 8.30654894006121 l mu 0 10 10.46820656377925 l mu 0 11 12.85000017649765 l mu 0 12 15.45058866925352 l mu 0 13 18.26967448438331 l mu 0 14 21.30736778492986 l mu 1 0 -1.12207190708532 l mu 1 1 -0.30076181550966 l mu 1 2 0.17391645045529 l mu 1 3 0.89080656244499 l mu 1 4 1.84857750587336 l mu 1 5 3.04034760248454 l mu 1 6 4.46146587009073 l mu 1 7 6.10819000464738 l mu 1 8 7.97687043220243 l mu 1 9 10.06425723936147 l mu 1 10 12.36797807102275 l mu 1 11 14.88662551774252 l mu 1 12 17.61935690248145 l mu 1 13 20.56540029327741 l mu 1 14 23.72394199892133 l mu 2 0 -0.24961096550247 l mu 2 1 0.14412022066061 l mu 2 2 0.76506164976989 l mu 2 3 1.61636132794260 l mu 2 4 2.69105018300491 l mu 2 5 3.98682625445822 l mu 2 6 5.50466659899582 l mu 2 7 7.24624083325588 l mu 2 8 9.21225836931326 l mu 2 9 11.40147779456901 l mu 2 10 13.81086224071334 l mu 2 11 16.43665324502251 l mu 2 12 19.27575901886829 l mu 2 13 22.32670928364653 l mu 2 14 25.58965107182343 l mu 3 0 0.04490857666713 l mu 3 1 0.53781630945156 l mu 3 2 1.28321866217643 l mu 3 3 2.26267573225278 l mu 3 4 3.47165990175285 l mu 3 5 4.90476591925643 l mu 3 6 6.55625709843840 l mu 3 7 8.42105382826405 l mu 3 8 10.49645004040484 l mu 3 9 12.78295610371826 l mu 3 10 15.28299756155117 l mu 3 11 17.99853915912595 l mu 3 12 20.92979967286872 l mu 3 13 24.07576433004946 l mu 3 14 27.43539293008781 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15