*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Xe11.0 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Xe11.0 # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 54 max.occupied.N 5 total.electron 54.0 valence.electron 8.0 # # parameters for solving 1D-differential equations # grid.xmin -9.5 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.2 # 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 5 Blochl.projector.num 5 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.30 # default=smallest_cutoff_vps local.origin.ratio 2.20 # 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 0.2 # default=1.0 pcc.ratio.origin 8.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 11.0 # 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 3000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-5041.5774783368997 (Hartree) NormRD=39145.9892040061895 SCF= 2 Eeigen=-5043.7047806672963 (Hartree) NormRD=39107.3711921439899 SCF= 3 Eeigen=-5200.6309362320453 (Hartree) NormRD=5219.1855290500771 SCF= 4 Eeigen=-4781.9892871085922 (Hartree) NormRD=945.5706350254482 SCF= 5 Eeigen=-4706.7524045118116 (Hartree) NormRD=267.6670463062223 SCF= 6 Eeigen=-4579.7286432592191 (Hartree) NormRD= 26.9815420836614 SCF= 7 Eeigen=-4574.9015748890006 (Hartree) NormRD= 3.7854176936427 SCF= 8 Eeigen=-4567.5971313309765 (Hartree) NormRD= 0.5472064319450 SCF= 9 Eeigen=-4567.0806020320861 (Hartree) NormRD= 0.0826337833172 SCF= 10 Eeigen=-4566.5462834702093 (Hartree) NormRD= 0.0125699533842 SCF= 11 Eeigen=-4566.4665575666941 (Hartree) NormRD= 0.0019297995489 SCF= 12 Eeigen=-4566.4150668317561 (Hartree) NormRD= 0.0002977736731 SCF= 13 Eeigen=-4566.4022678416386 (Hartree) NormRD= 0.0000461906307 SCF= 14 Eeigen=-4566.3959325903861 (Hartree) NormRD= 0.0000071926770 SCF= 15 Eeigen=-4566.3938406272373 (Hartree) NormRD= 0.0000011242502 SCF= 16 Eeigen=-4566.3929235300720 (Hartree) NormRD= 0.0000001762038 SCF= 17 Eeigen=-4566.3925800411889 (Hartree) NormRD= 0.0000000276869 SCF= 18 Eeigen=-4566.3924368314074 (Hartree) NormRD= 0.0000000043585 SCF= 19 Eeigen=-4566.3923806195862 (Hartree) NormRD= 0.0000000006873 SCF= 20 Eeigen=-4566.3923576902152 (Hartree) NormRD= 0.0000000001085 SCF= 21 Eeigen=-4566.3923513965819 (Hartree) NormRD= 0.0000000000373 SCF= 22 Eeigen=-4566.3923509934157 (Hartree) NormRD= 0.0000000000340 SCF= 23 Eeigen=-4566.3923509790475 (Hartree) NormRD= 0.0000000000339 SCF= 24 Eeigen=-4566.3923509704573 (Hartree) NormRD= 0.0000000000338 SCF= 25 Eeigen=-4566.3923509618680 (Hartree) NormRD= 0.0000000000337 SCF= 26 Eeigen=-4566.3923509533015 (Hartree) NormRD= 0.0000000000337 SCF= 27 Eeigen=-4566.3923509447368 (Hartree) NormRD= 0.0000000000336 SCF= 28 Eeigen=-4566.3923509361703 (Hartree) NormRD= 0.0000000000335 SCF= 29 Eeigen=-4566.3923509276237 (Hartree) NormRD= 0.0000000000335 SCF= 30 Eeigen=-4566.3923509190772 (Hartree) NormRD= 0.0000000000334 SCF= 31 Eeigen=-4566.3923509105471 (Hartree) NormRD= 0.0000000000333 SCF= 32 Eeigen=-4566.3923509020233 (Hartree) NormRD= 0.0000000000333 SCF= 33 Eeigen=-4566.3923508935122 (Hartree) NormRD= 0.0000000000332 SCF= 34 Eeigen=-4566.3923508849994 (Hartree) NormRD= 0.0000000000331 SCF= 35 Eeigen=-4566.3923508765020 (Hartree) NormRD= 0.0000000000331 SCF= 36 Eeigen=-4566.3923508680045 (Hartree) NormRD= 0.0000000000330 SCF= 37 Eeigen=-4566.3923508595244 (Hartree) NormRD= 0.0000000000329 SCF= 38 Eeigen=-4566.3923508510461 (Hartree) NormRD= 0.0000000000329 SCF= 39 Eeigen=-4566.3923508425842 (Hartree) NormRD= 0.0000000000328 SCF= 40 Eeigen=-4566.3923508341240 (Hartree) NormRD= 0.0000000000327 SCF= 41 Eeigen=-4566.3923508256776 (Hartree) NormRD= 0.0000000000327 SCF= 42 Eeigen=-4566.3923508172511 (Hartree) NormRD= 0.0000000000326 SCF= 43 Eeigen=-4566.3923508088210 (Hartree) NormRD= 0.0000000000325 SCF= 44 Eeigen=-4566.3923508003854 (Hartree) NormRD= 0.0000000000325 SCF= 45 Eeigen=-4566.3923507919635 (Hartree) NormRD= 0.0000000000324 SCF= 46 Eeigen=-4566.3923507835780 (Hartree) NormRD= 0.0000000000323 SCF= 47 Eeigen=-4566.3923507751833 (Hartree) NormRD= 0.0000000000323 SCF= 48 Eeigen=-4566.3923507667923 (Hartree) NormRD= 0.0000000000322 SCF= 49 Eeigen=-4566.3923507584113 (Hartree) NormRD= 0.0000000000321 SCF= 50 Eeigen=-4566.3923507500358 (Hartree) NormRD= 0.0000000000321 SCF= 51 Eeigen=-4566.3923507416748 (Hartree) NormRD= 0.0000000000320 SCF= 52 Eeigen=-4566.3923507333393 (Hartree) NormRD= 0.0000000000320 SCF= 53 Eeigen=-4566.3923507249892 (Hartree) NormRD= 0.0000000000319 SCF= 54 Eeigen=-4566.3923507166546 (Hartree) NormRD= 0.0000000000318 SCF= 55 Eeigen=-4566.3923507083300 (Hartree) NormRD= 0.0000000000318 SCF= 56 Eeigen=-4566.3923507000081 (Hartree) NormRD= 0.0000000000317 SCF= 57 Eeigen=-4566.3923506916753 (Hartree) NormRD= 0.0000000000316 SCF= 58 Eeigen=-4566.3923506833680 (Hartree) NormRD= 0.0000000000316 SCF= 59 Eeigen=-4566.3923506750789 (Hartree) NormRD= 0.0000000000315 SCF= 60 Eeigen=-4566.3923506667779 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -1261.5967030907900 n= 2 l= 0 -196.3408800944499 n= 2 l= 1 -176.2448277027119 n= 3 l= 0 -40.1622392977783 n= 3 l= 1 -33.6635910465438 n= 3 l= 2 -24.0029989593170 n= 4 l= 0 -7.2480785921892 n= 4 l= 1 -5.1887553104620 n= 4 l= 2 -2.1818794219866 n= 5 l= 0 -0.7246661102728 n= 5 l= 1 -0.3025646874125 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -4566.3923506667779 Ekin = 7866.6728894725729 EHart = 2935.1093194384816 Exc = -185.9327920213548 Eec = -18061.7015558435814 Etot = Ekin + EHart + Exc + Eec Etot = -7445.8521389538819 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.72467165366535 l mu 0 1 -0.00769185142597 l mu 0 2 0.17701100217496 l mu 0 3 0.47062502963455 l mu 0 4 0.87256578637505 l mu 0 5 1.37397794537141 l mu 0 6 1.96721122111428 l mu 0 7 2.64538127181132 l mu 0 8 3.40091001132839 l mu 0 9 4.22635713731817 l mu 0 10 5.11782771966266 l mu 0 11 6.07860128180748 l mu 0 12 7.11740004999632 l mu 0 13 8.24157287531513 l mu 0 14 9.45339043653182 l mu 1 0 -0.30256524906660 l mu 1 1 0.05166889116951 l mu 1 2 0.25612006201294 l mu 1 3 0.57275058201374 l mu 1 4 0.99069795659946 l mu 1 5 1.50466820059888 l mu 1 6 2.10812485534654 l mu 1 7 2.79518712657656 l mu 1 8 3.56143097786705 l mu 1 9 4.40518775727201 l mu 1 10 5.32830588703912 l mu 1 11 6.33455894421879 l mu 1 12 7.42673155599214 l mu 1 13 8.60516725567509 l mu 1 14 9.86851132225299 l mu 2 0 0.06303530930131 l mu 2 1 0.19503862493751 l mu 2 2 0.43382692447117 l mu 2 3 0.78139466160234 l mu 2 4 1.22633945402921 l mu 2 5 1.76272110626658 l mu 2 6 2.38551548109669 l mu 2 7 3.09057095750982 l mu 2 8 3.87729964206798 l mu 2 9 4.74847220123903 l mu 2 10 5.70708775089341 l mu 2 11 6.75373326785845 l mu 2 12 7.88673866854465 l mu 2 13 9.10405172871208 l mu 2 14 10.40481796855329 l mu 3 0 -17.17890627504247 l mu 3 1 0.35874843326609 l mu 3 2 0.56783923386751 l mu 3 3 0.80926566476984 l mu 3 4 1.16629785824811 l mu 3 5 1.63911912592487 l mu 3 6 2.21817728244668 l mu 3 7 2.89867052569064 l mu 3 8 3.67745978218709 l mu 3 9 4.55101301980321 l mu 3 10 5.51523918582794 l mu 3 11 6.56601784765258 l mu 3 12 7.70015762628657 l mu 3 13 8.91652468227828 l mu 3 14 10.21650566579143 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15