*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Dy10.0_OC Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Dy10.0_OC # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 66 max.occupied.N 6 total.electron 66.0 valence.electron 11.0 # # parameters for solving 1D-differential equations # grid.xmin -10.0 # 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 1000 # 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 0.900 # 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 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.80 # default=smallest_cutoff_vps local.origin.ratio 1.70 # 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 0.8 # default=1.0 pcc.ratio.origin 8.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 10.0 # 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 PAO.potential.charge 1.0 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-8456.7266852788234 (Hartree) NormRD=101652.4862315518258 SCF= 2 Eeigen=-8185.2798560060064 (Hartree) NormRD=97053.8864295668318 SCF= 3 Eeigen=-8176.1537811283752 (Hartree) NormRD=92526.2744895504438 SCF= 4 Eeigen=-8291.4488330094628 (Hartree) NormRD=23107.6462577359780 SCF= 5 Eeigen=-7568.3641949869989 (Hartree) NormRD=2489.6885066926957 SCF= 6 Eeigen=-7573.3748865510042 (Hartree) NormRD=194.6577966539065 SCF= 7 Eeigen=-7441.6675037357518 (Hartree) NormRD= 40.7362260252332 SCF= 8 Eeigen=-8215.8570501559461 (Hartree) NormRD= 98.0579366685710 SCF= 9 Eeigen=-7879.8877154099055 (Hartree) NormRD= 22.4927622769038 SCF= 10 Eeigen=-7638.5112719685358 (Hartree) NormRD= 3.1102265801194 SCF= 11 Eeigen=-7536.2954215772561 (Hartree) NormRD= 1.3649035190142 SCF= 12 Eeigen=-7501.0948690189389 (Hartree) NormRD= 0.0461361974926 SCF= 13 Eeigen=-7506.1478399867428 (Hartree) NormRD= 0.0229893880171 SCF= 14 Eeigen=-7492.3131877503401 (Hartree) NormRD= 0.0815606955580 SCF= 15 Eeigen=-7497.8386845580562 (Hartree) NormRD= 0.0102956226992 SCF= 16 Eeigen=-7500.0762592068804 (Hartree) NormRD= 0.0008263573289 SCF= 17 Eeigen=-7500.7669601675361 (Hartree) NormRD= 0.0000514085061 SCF= 18 Eeigen=-7500.9413175320506 (Hartree) NormRD= 0.0000066529786 SCF= 19 Eeigen=-7500.9844385515062 (Hartree) NormRD= 0.0000025541120 SCF= 20 Eeigen=-7500.9987384145998 (Hartree) NormRD= 0.0000006989380 SCF= 21 Eeigen=-7501.0040599372369 (Hartree) NormRD= 0.0000000924552 SCF= 22 Eeigen=-7501.0095486300679 (Hartree) NormRD= 0.0000000086961 SCF= 23 Eeigen=-7501.0064016501019 (Hartree) NormRD= 0.0000000079589 SCF= 24 Eeigen=-7501.0141265884058 (Hartree) NormRD= 0.0000000249323 SCF= 25 Eeigen=-7501.0108508583453 (Hartree) NormRD= 0.0000000025009 SCF= 26 Eeigen=-7501.0097071270957 (Hartree) NormRD= 0.0000000001475 SCF= 27 Eeigen=-7501.0094231484900 (Hartree) NormRD= 0.0000000000074 SCF= 28 Eeigen=-7501.0094160195013 (Hartree) NormRD= 0.0000000000060 SCF= 29 Eeigen=-7501.0094158566608 (Hartree) NormRD= 0.0000000000060 SCF= 30 Eeigen=-7501.0094156944560 (Hartree) NormRD= 0.0000000000060 SCF= 31 Eeigen=-7501.0094155326906 (Hartree) NormRD= 0.0000000000059 SCF= 32 Eeigen=-7501.0094153715791 (Hartree) NormRD= 0.0000000000059 SCF= 33 Eeigen=-7501.0094152109859 (Hartree) NormRD= 0.0000000000059 SCF= 34 Eeigen=-7501.0094150510140 (Hartree) NormRD= 0.0000000000058 SCF= 35 Eeigen=-7501.0094148915969 (Hartree) NormRD= 0.0000000000058 SCF= 36 Eeigen=-7501.0094147328318 (Hartree) NormRD= 0.0000000000058 SCF= 37 Eeigen=-7501.0094145745879 (Hartree) NormRD= 0.0000000000058 SCF= 38 Eeigen=-7501.0094144168870 (Hartree) NormRD= 0.0000000000057 SCF= 39 Eeigen=-7501.0094142596918 (Hartree) NormRD= 0.0000000000057 SCF= 40 Eeigen=-7501.0094141030741 (Hartree) NormRD= 0.0000000000057 SCF= 41 Eeigen=-7501.0094139471594 (Hartree) NormRD= 0.0000000000057 SCF= 42 Eeigen=-7501.0094137916503 (Hartree) NormRD= 0.0000000000056 SCF= 43 Eeigen=-7501.0094136367206 (Hartree) NormRD= 0.0000000000056 SCF= 44 Eeigen=-7501.0094134824003 (Hartree) NormRD= 0.0000000000056 SCF= 45 Eeigen=-7501.0094133286520 (Hartree) NormRD= 0.0000000000055 SCF= 46 Eeigen=-7501.0094131753494 (Hartree) NormRD= 0.0000000000055 SCF= 47 Eeigen=-7501.0094130225889 (Hartree) NormRD= 0.0000000000055 SCF= 48 Eeigen=-7501.0094128704050 (Hartree) NormRD= 0.0000000000055 SCF= 49 Eeigen=-7501.0094127188986 (Hartree) NormRD= 0.0000000000054 SCF= 50 Eeigen=-7501.0094125678706 (Hartree) NormRD= 0.0000000000054 SCF= 51 Eeigen=-7501.0094124174038 (Hartree) NormRD= 0.0000000000054 SCF= 52 Eeigen=-7501.0094122673372 (Hartree) NormRD= 0.0000000000054 SCF= 53 Eeigen=-7501.0094121179563 (Hartree) NormRD= 0.0000000000053 SCF= 54 Eeigen=-7501.0094119690511 (Hartree) NormRD= 0.0000000000053 SCF= 55 Eeigen=-7501.0094118207107 (Hartree) NormRD= 0.0000000000053 SCF= 56 Eeigen=-7501.0094116729133 (Hartree) NormRD= 0.0000000000053 SCF= 57 Eeigen=-7501.0094115255370 (Hartree) NormRD= 0.0000000000052 SCF= 58 Eeigen=-7501.0094113788691 (Hartree) NormRD= 0.0000000000052 SCF= 59 Eeigen=-7501.0094112325578 (Hartree) NormRD= 0.0000000000052 SCF= 60 Eeigen=-7501.0094110868931 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -1969.0625452257154 n= 2 l= 0 -328.0761225687729 n= 2 l= 1 -291.2763183920449 n= 3 l= 0 -73.2534804002434 n= 3 l= 1 -61.9435731804318 n= 3 l= 2 -47.3486392849084 n= 4 l= 0 -14.6997988882821 n= 4 l= 1 -10.9681365464216 n= 4 l= 2 -5.8719990033821 n= 4 l= 3 -0.3330222269896 n= 5 l= 0 -1.9318535265503 n= 5 l= 1 -1.0410426882154 n= 5 l= 2 -0.0797802356985 n= 6 l= 0 -0.1520109317877 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -7501.0094110868931 Ekin = 13213.2715172398093 EHart = 4731.2357429118383 Exc = -260.9900396408947 Eec = -29837.5437714423388 Etot = Ekin + EHart + Exc + Eec Etot = -12154.0265509315868 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -1.93187684570774 l mu 0 1 -0.15366064903073 l mu 0 2 -0.11548038906005 l mu 0 3 0.18288388525285 l mu 0 4 0.62410725765050 l mu 0 5 1.19483733308752 l mu 0 6 1.88719109534512 l mu 0 7 2.69485666852598 l mu 0 8 3.61221405792283 l mu 0 9 4.63393642985603 l mu 0 10 5.75423463237017 l mu 0 11 6.96707587293248 l mu 0 12 8.26759817982640 l mu 0 13 9.65408969366139 l mu 0 14 11.12911125491394 l mu 1 0 -1.04105362770682 l mu 1 1 -0.30404328429430 l mu 1 2 -0.02998800076095 l mu 1 3 0.29735477109870 l mu 1 4 0.76159287184389 l mu 1 5 1.35187226049799 l mu 1 6 2.06107229851361 l mu 1 7 2.88381546109446 l mu 1 8 3.81522906355496 l mu 1 9 4.85134005606409 l mu 1 10 5.98895262458765 l mu 1 11 7.22568710993481 l mu 1 12 8.56045313633208 l mu 1 13 9.99368775145211 l mu 1 14 11.52680074871199 l mu 2 0 -0.07977515748791 l mu 2 1 -0.10524550328577 l mu 2 2 0.13889765488290 l mu 2 3 0.51757795650436 l mu 2 4 1.01784222844670 l mu 2 5 1.63496808661795 l mu 2 6 2.36461495394585 l mu 2 7 3.20377662075806 l mu 2 8 4.14993365010156 l mu 2 9 5.20151800028266 l mu 2 10 6.35817952404296 l mu 2 11 7.62000706797375 l mu 2 12 8.98680435507095 l mu 2 13 10.45801251571904 l mu 2 14 12.03294970859479 l mu 3 0 -0.03229726127296 l mu 3 1 0.16469618141212 l mu 3 2 0.48161099030803 l mu 3 3 0.89956497365894 l mu 3 4 1.39032522225731 l mu 3 5 1.96458081906659 l mu 3 6 2.68649248506643 l mu 3 7 3.56233619306418 l mu 3 8 4.56034889278729 l mu 3 9 5.65093047456922 l mu 3 10 6.82845996270692 l mu 3 11 8.11305850851307 l mu 3 12 9.51599694415493 l mu 3 13 11.02684843528650 l mu 3 14 12.63657927864868 l mu 4 0 0.11124382427144 l mu 4 1 0.38538056513839 l mu 4 2 0.77681778619658 l mu 4 3 1.27881036416478 l mu 4 4 1.89262922541142 l mu 4 5 2.61324106971272 l mu 4 6 3.42844424060394 l mu 4 7 4.33322156387278 l mu 4 8 5.34126900433093 l mu 4 9 6.46841895990783 l mu 4 10 7.71403382764849 l mu 4 11 9.06912917841020 l mu 4 12 10.52986212937282 l mu 4 13 12.09849281158526 l mu 4 14 13.77609945266629 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15