*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Cd_CA11 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Cd_CA11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 48 max.occupied.N 5 total.electron 48.0 valence.electron 12.0 # # 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 0.400 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-14 # default=1.0e-9 # # Pseudo potetial, 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 1.20 # default=smallest_cutoff_vps local.origin.ratio 2.30 # default=3.0 log.deri.RadF.calc on # 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 0.7 # default=1.0 pcc.ratio.origin 5.5 # 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 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 1200 # 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=-4709.4490847618235 (Hartree) NormRD=23720.4639025739343 SCF= 2 Eeigen=-3925.7891944177054 (Hartree) NormRD=22306.5779418206803 SCF= 3 Eeigen=-3838.6336659352960 (Hartree) NormRD=22520.9928857204213 SCF= 4 Eeigen=-3834.5674248265800 (Hartree) NormRD=22108.1161143221034 SCF= 5 Eeigen=-3883.5269374164750 (Hartree) NormRD=7595.0895391034592 SCF= 6 Eeigen=-3544.1977420661256 (Hartree) NormRD=2303.7396471055035 SCF= 7 Eeigen=-3441.6553893865125 (Hartree) NormRD=789.4345184485005 SCF= 8 Eeigen=-3405.3687390155324 (Hartree) NormRD=270.8449753208034 SCF= 9 Eeigen=-3392.3185778203160 (Hartree) NormRD= 93.2333517003473 SCF= 10 Eeigen=-3386.0304287979420 (Hartree) NormRD= 32.2736358645997 SCF= 11 Eeigen=-3382.2890227343760 (Hartree) NormRD= 11.2328991786448 SCF= 12 Eeigen=-3380.0222717007850 (Hartree) NormRD= 3.9264371353325 SCF= 13 Eeigen=-3378.6716881334160 (Hartree) NormRD= 1.3769958909333 SCF= 14 Eeigen=-3377.8782206376586 (Hartree) NormRD= 0.4841441667397 SCF= 15 Eeigen=-3377.4169620485413 (Hartree) NormRD= 0.1705662327931 SCF= 16 Eeigen=-3377.1508333493130 (Hartree) NormRD= 0.0601891493782 SCF= 17 Eeigen=-3376.9980775289177 (Hartree) NormRD= 0.0212678521953 SCF= 18 Eeigen=-3376.9106945168237 (Hartree) NormRD= 0.0075233644446 SCF= 19 Eeigen=-3376.8608160090657 (Hartree) NormRD= 0.0026638291377 SCF= 20 Eeigen=-3376.8323823625219 (Hartree) NormRD= 0.0009439371701 SCF= 21 Eeigen=-3376.8161853198135 (Hartree) NormRD= 0.0003347104357 SCF= 22 Eeigen=-3376.8069634349426 (Hartree) NormRD= 0.0001187515993 SCF= 23 Eeigen=-3376.8017148124477 (Hartree) NormRD= 0.0000421516703 SCF= 24 Eeigen=-3376.7987286035927 (Hartree) NormRD= 0.0000149679025 SCF= 25 Eeigen=-3376.7970304339742 (Hartree) NormRD= 0.0000053167741 SCF= 26 Eeigen=-3376.7960653599812 (Hartree) NormRD= 0.0000018890816 SCF= 27 Eeigen=-3376.7955173850573 (Hartree) NormRD= 0.0000006713448 SCF= 28 Eeigen=-3376.7952066892949 (Hartree) NormRD= 0.0000002386237 SCF= 29 Eeigen=-3376.7950307574793 (Hartree) NormRD= 0.0000000848277 SCF= 30 Eeigen=-3376.7949313382028 (Hartree) NormRD= 0.0000000301580 SCF= 31 Eeigen=-3376.7948752519246 (Hartree) NormRD= 0.0000000107225 SCF= 32 Eeigen=-3376.7948437719533 (Hartree) NormRD= 0.0000000038125 SCF= 33 Eeigen=-3376.7948261258434 (Hartree) NormRD= 0.0000000013556 SCF= 34 Eeigen=-3376.7948162802713 (Hartree) NormRD= 0.0000000004820 SCF= 35 Eeigen=-3376.7948108152896 (Hartree) NormRD= 0.0000000001714 SCF= 36 Eeigen=-3376.7948093621812 (Hartree) NormRD= 0.0000000001112 SCF= 37 Eeigen=-3376.7948091674748 (Hartree) NormRD= 0.0000000001039 SCF= 38 Eeigen=-3376.7948091466360 (Hartree) NormRD= 0.0000000001031 SCF= 39 Eeigen=-3376.7948091409980 (Hartree) NormRD= 0.0000000001029 SCF= 40 Eeigen=-3376.7948091353537 (Hartree) NormRD= 0.0000000001027 SCF= 41 Eeigen=-3376.7948091297139 (Hartree) NormRD= 0.0000000001025 SCF= 42 Eeigen=-3376.7948091240851 (Hartree) NormRD= 0.0000000001023 SCF= 43 Eeigen=-3376.7948091184667 (Hartree) NormRD= 0.0000000001021 SCF= 44 Eeigen=-3376.7948091128505 (Hartree) NormRD= 0.0000000001019 SCF= 45 Eeigen=-3376.7948091072458 (Hartree) NormRD= 0.0000000001017 SCF= 46 Eeigen=-3376.7948091016356 (Hartree) NormRD= 0.0000000001015 SCF= 47 Eeigen=-3376.7948090960435 (Hartree) NormRD= 0.0000000001013 SCF= 48 Eeigen=-3376.7948090904551 (Hartree) NormRD= 0.0000000001011 SCF= 49 Eeigen=-3376.7948090848677 (Hartree) NormRD= 0.0000000001008 SCF= 50 Eeigen=-3376.7948090792906 (Hartree) NormRD= 0.0000000001006 SCF= 51 Eeigen=-3376.7948090737218 (Hartree) NormRD= 0.0000000001004 SCF= 52 Eeigen=-3376.7948090681525 (Hartree) NormRD= 0.0000000001002 SCF= 53 Eeigen=-3376.7948090625928 (Hartree) NormRD= 0.0000000001000 SCF= 54 Eeigen=-3376.7948090570499 (Hartree) NormRD= 0.0000000000998 SCF= 55 Eeigen=-3376.7948090514928 (Hartree) NormRD= 0.0000000000996 SCF= 56 Eeigen=-3376.7948090459622 (Hartree) NormRD= 0.0000000000994 SCF= 57 Eeigen=-3376.7948090404257 (Hartree) NormRD= 0.0000000000992 SCF= 58 Eeigen=-3376.7948090348973 (Hartree) NormRD= 0.0000000000990 SCF= 59 Eeigen=-3376.7948090293798 (Hartree) NormRD= 0.0000000000988 SCF= 60 Eeigen=-3376.7948090238679 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -972.2725548793719 -972.2725548793719 n= 2 l= 0 -144.2390472244549 -144.2390472244549 n= 2 l= 1 -127.2578465034196 -134.3048788985321 n= 3 l= 0 -26.8501070070769 -26.8501070070769 n= 3 l= 1 -21.6176812013490 -22.8755500645680 n= 3 l= 2 -14.3123037474705 -14.5677750477165 n= 4 l= 0 -3.8764807563030 -3.8764807563030 n= 4 l= 1 -2.3843569641452 -2.6004194053761 n= 4 l= 2 -0.4229904990077 -0.4485846841268 n= 5 l= 0 -0.2189801428383 -0.2189801428383 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -3376.7948090238679 Ekin = 5888.0491873582478 EHart = 2271.6531261121104 Exc = -149.9691808132758 Eec = -13609.2829996949931 Etot = Ekin + EHart + Exc + Eec Etot = -5599.5498670379111 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 30412.3358308663 30412.3358308663 L=0, dif of log deris for semi local = 13887.0740431903 13887.0740431903 L=1, dif of log deris for all electrons = 1200.0340000540 17.7506921325 L=1, dif of log deris for semi local = 12.9574585676 1.5963482626 L=2, dif of log deris for all electrons = 0.0090511822 0.0601558758 L=2, dif of log deris for semi local = 0.2311901235 0.5382766946 *********************************************************** ** Core electron densities for PCC ** ***********************************************************