*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ti_CA11 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ti_CA11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 22 max.occupied.N 4 total.electron 22.0 valence.electron 12.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.3 # 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-14 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 7 Blochl.projector.num 3 # 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 2.20 # default=3.0 log.deri.RadF.calc on # ON|OFF log.deri.MinE -3.0 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 60 # 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 0.10 # 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 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 44.000 # default=20.000 (Hartree) num.of.partition 1200 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-512.0588037559581 (Hartree) NormRD= 1.5920052602844 SCF= 2 Eeigen=-511.4594790284867 (Hartree) NormRD= 1.4664546165290 SCF= 3 Eeigen=-511.3681282626879 (Hartree) NormRD= 1.4268348023571 SCF= 4 Eeigen=-509.6681258657066 (Hartree) NormRD= 0.3163908473381 SCF= 5 Eeigen=-508.7100020269543 (Hartree) NormRD= 0.1030351192730 SCF= 6 Eeigen=-507.8735458248984 (Hartree) NormRD= 0.0112706370677 SCF= 7 Eeigen=-507.9226168052816 (Hartree) NormRD= 0.0015605043480 SCF= 8 Eeigen=-507.8240346290593 (Hartree) NormRD= 0.0002081018643 SCF= 9 Eeigen=-507.8443227837889 (Hartree) NormRD= 0.0000317095027 SCF= 10 Eeigen=-507.8306056087557 (Hartree) NormRD= 0.0000045497705 SCF= 11 Eeigen=-507.8349359113518 (Hartree) NormRD= 0.0000007125824 SCF= 12 Eeigen=-507.8328223773910 (Hartree) NormRD= 0.0000001051519 SCF= 13 Eeigen=-507.8336287909814 (Hartree) NormRD= 0.0000000166273 SCF= 14 Eeigen=-507.8332849219137 (Hartree) NormRD= 0.0000000024843 SCF= 15 Eeigen=-507.8334280071743 (Hartree) NormRD= 0.0000000003947 SCF= 16 Eeigen=-507.8333705140150 (Hartree) NormRD= 0.0000000000593 SCF= 17 Eeigen=-507.8333803351950 (Hartree) NormRD= 0.0000000000341 SCF= 18 Eeigen=-507.8333805979695 (Hartree) NormRD= 0.0000000000331 SCF= 19 Eeigen=-507.8333806160635 (Hartree) NormRD= 0.0000000000331 SCF= 20 Eeigen=-507.8333806341176 (Hartree) NormRD= 0.0000000000330 SCF= 21 Eeigen=-507.8333806521302 (Hartree) NormRD= 0.0000000000329 SCF= 22 Eeigen=-507.8333806701003 (Hartree) NormRD= 0.0000000000329 SCF= 23 Eeigen=-507.8333806880303 (Hartree) NormRD= 0.0000000000328 SCF= 24 Eeigen=-507.8333807059186 (Hartree) NormRD= 0.0000000000327 SCF= 25 Eeigen=-507.8333807237669 (Hartree) NormRD= 0.0000000000327 SCF= 26 Eeigen=-507.8333807415727 (Hartree) NormRD= 0.0000000000326 SCF= 27 Eeigen=-507.8333807593384 (Hartree) NormRD= 0.0000000000325 SCF= 28 Eeigen=-507.8333807770648 (Hartree) NormRD= 0.0000000000325 SCF= 29 Eeigen=-507.8333807947485 (Hartree) NormRD= 0.0000000000324 SCF= 30 Eeigen=-507.8333808123936 (Hartree) NormRD= 0.0000000000323 SCF= 31 Eeigen=-507.8333808299973 (Hartree) NormRD= 0.0000000000323 SCF= 32 Eeigen=-507.8333808475602 (Hartree) NormRD= 0.0000000000322 SCF= 33 Eeigen=-507.8333808650843 (Hartree) NormRD= 0.0000000000322 SCF= 34 Eeigen=-507.8333808825669 (Hartree) NormRD= 0.0000000000321 SCF= 35 Eeigen=-507.8333809000100 (Hartree) NormRD= 0.0000000000320 SCF= 36 Eeigen=-507.8333809174135 (Hartree) NormRD= 0.0000000000320 SCF= 37 Eeigen=-507.8333809347774 (Hartree) NormRD= 0.0000000000319 SCF= 38 Eeigen=-507.8333809521005 (Hartree) NormRD= 0.0000000000318 SCF= 39 Eeigen=-507.8333809693846 (Hartree) NormRD= 0.0000000000318 SCF= 40 Eeigen=-507.8333809866289 (Hartree) NormRD= 0.0000000000317 SCF= 41 Eeigen=-507.8333810038344 (Hartree) NormRD= 0.0000000000316 SCF= 42 Eeigen=-507.8333810209995 (Hartree) NormRD= 0.0000000000316 SCF= 43 Eeigen=-507.8333810381267 (Hartree) NormRD= 0.0000000000315 SCF= 44 Eeigen=-507.8333810552139 (Hartree) NormRD= 0.0000000000314 SCF= 45 Eeigen=-507.8333810722626 (Hartree) NormRD= 0.0000000000314 SCF= 46 Eeigen=-507.8333810892710 (Hartree) NormRD= 0.0000000000313 SCF= 47 Eeigen=-507.8333811062420 (Hartree) NormRD= 0.0000000000313 SCF= 48 Eeigen=-507.8333811231727 (Hartree) NormRD= 0.0000000000312 SCF= 49 Eeigen=-507.8333811400663 (Hartree) NormRD= 0.0000000000311 SCF= 50 Eeigen=-507.8333811569204 (Hartree) NormRD= 0.0000000000311 SCF= 51 Eeigen=-507.8333811737359 (Hartree) NormRD= 0.0000000000310 SCF= 52 Eeigen=-507.8333811905127 (Hartree) NormRD= 0.0000000000309 SCF= 53 Eeigen=-507.8333812072523 (Hartree) NormRD= 0.0000000000309 SCF= 54 Eeigen=-507.8333812239513 (Hartree) NormRD= 0.0000000000308 SCF= 55 Eeigen=-507.8333812406139 (Hartree) NormRD= 0.0000000000307 SCF= 56 Eeigen=-507.8333812572397 (Hartree) NormRD= 0.0000000000307 SCF= 57 Eeigen=-507.8333812738245 (Hartree) NormRD= 0.0000000000306 SCF= 58 Eeigen=-507.8333812903746 (Hartree) NormRD= 0.0000000000306 SCF= 59 Eeigen=-507.8333813068841 (Hartree) NormRD= 0.0000000000305 SCF= 60 Eeigen=-507.8333813233584 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -178.3523713033734 -178.3523713033734 n= 2 l= 0 -19.6602557047189 -19.6602557047189 n= 2 l= 1 -16.2286067190336 -16.4399676563406 n= 3 l= 0 -2.2856415843116 -2.2856415843116 n= 3 l= 1 -1.4154075625848 -1.4398303231277 n= 3 l= 2 -0.1628290794582 -0.1645379433855 n= 4 l= 0 -0.1690201662235 -0.1690201662235 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -507.8333813233584 Ekin = 859.9616436811195 EHart = 357.0055381016891 Exc = -40.0782968147965 Eec = -2028.7744718450297 Etot = Ekin + EHart + Exc + Eec Etot = -851.8855868770175 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 0.0020120624 0.0020120624 L=0, dif of log deris for semi local = 398.5346297354 398.5346297354 L=1, dif of log deris for all electrons = 0.5163756990 2.8357560870 L=1, dif of log deris for semi local = 71.5836639667 3561.4203290232 L=2, dif of log deris for all electrons = 3.9761511422 7.9019095962 L=2, dif of log deris for semi local = 295.7677128580 367.2923232446 L=3, dif of log deris for all electrons = 0.0645671848 0.0061715746 L=3, dif of log deris for semi local = 0.1109864229 0.0368254834 *********************************************************** ** Core electron densities for PCC ** ***********************************************************