*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Dy12.0_OC Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Dy12.0_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 12.0 # 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=-8456.7264720611365 (Hartree) NormRD=101660.6279302249022 SCF= 2 Eeigen=-8185.3117118152204 (Hartree) NormRD=97053.6771970940172 SCF= 3 Eeigen=-8176.1668710700060 (Hartree) NormRD=92533.6278836911661 SCF= 4 Eeigen=-8291.5465260842539 (Hartree) NormRD=23114.7320841207875 SCF= 5 Eeigen=-7569.4113403956344 (Hartree) NormRD=2489.5098287874575 SCF= 6 Eeigen=-7571.3431883388466 (Hartree) NormRD=194.5080789783350 SCF= 7 Eeigen=-7443.8287166843329 (Hartree) NormRD= 38.8684040989844 SCF= 8 Eeigen=-8223.7118857598853 (Hartree) NormRD= 96.3658048335705 SCF= 9 Eeigen=-7892.7947510056465 (Hartree) NormRD= 22.7303084731363 SCF= 10 Eeigen=-7648.3607032694890 (Hartree) NormRD= 2.9572359552992 SCF= 11 Eeigen=-7542.3357978500208 (Hartree) NormRD= 1.2889401593274 SCF= 12 Eeigen=-7501.1459481192796 (Hartree) NormRD= 0.0512847524902 SCF= 13 Eeigen=-7508.6645673101802 (Hartree) NormRD= 0.0495369071146 SCF= 14 Eeigen=-7489.0088064722186 (Hartree) NormRD= 0.1722849978167 SCF= 15 Eeigen=-7497.1050073683828 (Hartree) NormRD= 0.0198543328949 SCF= 16 Eeigen=-7500.1190523079758 (Hartree) NormRD= 0.0016680810167 SCF= 17 Eeigen=-7501.0269397189077 (Hartree) NormRD= 0.0001166669489 SCF= 18 Eeigen=-7501.2464236441820 (Hartree) NormRD= 0.0000134606792 SCF= 19 Eeigen=-7501.2933497074910 (Hartree) NormRD= 0.0000038474707 SCF= 20 Eeigen=-7501.3049191594764 (Hartree) NormRD= 0.0000011384834 SCF= 21 Eeigen=-7501.3109070114069 (Hartree) NormRD= 0.0000001919082 SCF= 22 Eeigen=-7501.3158504621078 (Hartree) NormRD= 0.0000000187996 SCF= 23 Eeigen=-7501.3151350902481 (Hartree) NormRD= 0.0000000028661 SCF= 24 Eeigen=-7501.3188852467920 (Hartree) NormRD= 0.0000000048366 SCF= 25 Eeigen=-7501.3166758090592 (Hartree) NormRD= 0.0000000000332 SCF= 26 Eeigen=-7501.3168190904835 (Hartree) NormRD= 0.0000000000089 SCF= 27 Eeigen=-7501.3168194727214 (Hartree) NormRD= 0.0000000000087 SCF= 28 Eeigen=-7501.3168195068693 (Hartree) NormRD= 0.0000000000087 SCF= 29 Eeigen=-7501.3168195410135 (Hartree) NormRD= 0.0000000000086 SCF= 30 Eeigen=-7501.3168195752214 (Hartree) NormRD= 0.0000000000086 SCF= 31 Eeigen=-7501.3168196094030 (Hartree) NormRD= 0.0000000000086 SCF= 32 Eeigen=-7501.3168196435781 (Hartree) NormRD= 0.0000000000086 SCF= 33 Eeigen=-7501.3168196777988 (Hartree) NormRD= 0.0000000000086 SCF= 34 Eeigen=-7501.3168197120604 (Hartree) NormRD= 0.0000000000086 SCF= 35 Eeigen=-7501.3168197463228 (Hartree) NormRD= 0.0000000000085 SCF= 36 Eeigen=-7501.3168197805608 (Hartree) NormRD= 0.0000000000085 SCF= 37 Eeigen=-7501.3168198148387 (Hartree) NormRD= 0.0000000000085 SCF= 38 Eeigen=-7501.3168198491649 (Hartree) NormRD= 0.0000000000085 SCF= 39 Eeigen=-7501.3168198834928 (Hartree) NormRD= 0.0000000000085 SCF= 40 Eeigen=-7501.3168199177171 (Hartree) NormRD= 0.0000000000085 SCF= 41 Eeigen=-7501.3168199520833 (Hartree) NormRD= 0.0000000000085 SCF= 42 Eeigen=-7501.3168199864567 (Hartree) NormRD= 0.0000000000084 SCF= 43 Eeigen=-7501.3168200207638 (Hartree) NormRD= 0.0000000000084 SCF= 44 Eeigen=-7501.3168200551409 (Hartree) NormRD= 0.0000000000084 SCF= 45 Eeigen=-7501.3168200895543 (Hartree) NormRD= 0.0000000000084 SCF= 46 Eeigen=-7501.3168201238623 (Hartree) NormRD= 0.0000000000084 SCF= 47 Eeigen=-7501.3168201583367 (Hartree) NormRD= 0.0000000000084 SCF= 48 Eeigen=-7501.3168201927283 (Hartree) NormRD= 0.0000000000083 SCF= 49 Eeigen=-7501.3168202271418 (Hartree) NormRD= 0.0000000000083 SCF= 50 Eeigen=-7501.3168202615861 (Hartree) NormRD= 0.0000000000083 SCF= 51 Eeigen=-7501.3168202959987 (Hartree) NormRD= 0.0000000000083 SCF= 52 Eeigen=-7501.3168203304785 (Hartree) NormRD= 0.0000000000083 SCF= 53 Eeigen=-7501.3168203649020 (Hartree) NormRD= 0.0000000000083 SCF= 54 Eeigen=-7501.3168203993946 (Hartree) NormRD= 0.0000000000083 SCF= 55 Eeigen=-7501.3168204338799 (Hartree) NormRD= 0.0000000000082 SCF= 56 Eeigen=-7501.3168204683534 (Hartree) NormRD= 0.0000000000082 SCF= 57 Eeigen=-7501.3168205028569 (Hartree) NormRD= 0.0000000000082 SCF= 58 Eeigen=-7501.3168205373377 (Hartree) NormRD= 0.0000000000082 SCF= 59 Eeigen=-7501.3168205717730 (Hartree) NormRD= 0.0000000000082 SCF= 60 Eeigen=-7501.3168206062674 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -1969.0592267601382 n= 2 l= 0 -328.0803061582480 n= 2 l= 1 -291.2813126817040 n= 3 l= 0 -73.2582938995141 n= 3 l= 1 -61.9485519404878 n= 3 l= 2 -47.3536439751695 n= 4 l= 0 -14.7047536720666 n= 4 l= 1 -10.9731348677455 n= 4 l= 2 -5.8770076012276 n= 4 l= 3 -0.3380195671753 n= 5 l= 0 -1.9368585955784 n= 5 l= 1 -1.0459694739278 n= 5 l= 2 -0.0840602764890 n= 6 l= 0 -0.1556882534744 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -7501.3168206062674 Ekin = 13213.2137911999016 EHart = 4730.9084231433862 Exc = -260.9643042733250 Eec = -29837.1689996507921 Etot = Ekin + EHart + Exc + Eec Etot = -12154.0110895808284 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -1.93688413787959 l mu 0 1 -0.15732251728652 l mu 0 2 -0.13825813200589 l mu 0 3 0.05542507952103 l mu 0 4 0.33922143318142 l mu 0 5 0.71572821507855 l mu 0 6 1.17808504855133 l mu 0 7 1.72256049473045 l mu 0 8 2.34614710484293 l mu 0 9 3.04614883314747 l mu 0 10 3.82009785073109 l mu 0 11 4.66548471806532 l mu 0 12 5.57956269524017 l mu 0 13 6.55945215691167 l mu 0 14 7.60256958171505 l mu 1 0 -1.04597940062226 l mu 1 1 -0.30733679980786 l mu 1 2 -0.07456051443830 l mu 1 3 0.13501483035032 l mu 1 4 0.43742214237229 l mu 1 5 0.82927119958317 l mu 1 6 1.30503374399075 l mu 1 7 1.86141658715831 l mu 1 8 2.49585914324573 l mu 1 9 3.20598943419152 l mu 1 10 3.98972419990317 l mu 1 11 4.84531327613262 l mu 1 12 5.77126564755266 l mu 1 13 6.76638051434596 l mu 1 14 7.82991377342741 l mu 2 0 -0.08405511790460 l mu 2 1 -0.11888742112582 l mu 2 2 0.04367157275087 l mu 2 3 0.29094890550969 l mu 2 4 0.62478263705539 l mu 2 5 1.04028635896830 l mu 2 6 1.53489339528129 l mu 2 7 2.10646765369606 l mu 2 8 2.75347453972273 l mu 2 9 3.47461879114463 l mu 2 10 4.26881093019112 l mu 2 11 5.13543083470448 l mu 2 12 6.07432350503569 l mu 2 13 7.08552167081511 l mu 2 14 8.16898228275632 l mu 3 0 -0.05017836669110 l mu 3 1 0.08117728528100 l mu 3 2 0.29524833722926 l mu 3 3 0.58456298036029 l mu 3 4 0.94081866379507 l mu 3 5 1.34574852291264 l mu 3 6 1.80607383614233 l mu 3 7 2.36079476117945 l mu 3 8 3.02161322720941 l mu 3 9 3.77539685740518 l mu 3 10 4.60557047120474 l mu 3 11 5.49882773990612 l mu 3 12 6.45210232430675 l mu 3 13 7.47500965809629 l mu 3 14 8.57768341677447 l mu 4 0 0.05666129390753 l mu 4 1 0.24200522986943 l mu 4 2 0.50495380574880 l mu 4 3 0.84660590297816 l mu 4 4 1.26356196863745 l mu 4 5 1.75693024661954 l mu 4 6 2.32492599111376 l mu 4 7 2.96198537277284 l mu 4 8 3.66236399084232 l mu 4 9 4.42644593789237 l mu 4 10 5.26270534969214 l mu 4 11 6.17935745337013 l mu 4 12 7.17714830138435 l mu 4 13 8.25174028562119 l mu 4 14 9.39934426437051 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15