*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Nb_CA13 Log.print OFF # ON|OFF System.UseRestartfile YES # NO|YES, default=NO System.Restartfile Nb_CA13 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 41 max.occupied.N 5 total.electron 41.0 valence.electron 13.0 # # parameters for solving 1D-differential equations # grid.xmin -8.2 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.6 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 12000 # default=4000 grid.num.output 500 # default=2000 # # SCF # scf.maxIter 70 # 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 0.800 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-12 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 8 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.60 # default=smallest_cutoff_vps local.origin.ratio 2.30 # default=3.0 log.deri.RadF.calc on # ON|OFF log.deri.MinE -2.5 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 50 # 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 0.1 # default=1.0 pcc.ratio.origin 10.0 # 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 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 30.000 # 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=-3070.7561087292561 (Hartree) NormRD=12416.9871488764547 SCF= 2 Eeigen=-2647.8639734140997 (Hartree) NormRD=11714.2365868842207 SCF= 3 Eeigen=-2645.6863954464375 (Hartree) NormRD=11280.9593438382944 SCF= 4 Eeigen=-2668.9767933334088 (Hartree) NormRD=2790.5010502882792 SCF= 5 Eeigen=-2346.4706529950868 (Hartree) NormRD=317.6865739177113 SCF= 6 Eeigen=-2305.4388578469175 (Hartree) NormRD= 24.6088681770459 SCF= 7 Eeigen=-2282.4620018942237 (Hartree) NormRD= 1.0463629384269 SCF= 8 Eeigen=-2293.0387099249424 (Hartree) NormRD= 0.0809928992984 SCF= 9 Eeigen=-2284.8633910997783 (Hartree) NormRD= 0.0150535385363 SCF= 10 Eeigen=-2291.1978044578241 (Hartree) NormRD= 0.0091841926940 SCF= 11 Eeigen=-2286.0718488086209 (Hartree) NormRD= 0.0055882120926 SCF= 12 Eeigen=-2290.2064978325270 (Hartree) NormRD= 0.0036792064058 SCF= 13 Eeigen=-2286.8293785693272 (Hartree) NormRD= 0.0024235061053 SCF= 14 Eeigen=-2289.5700623927860 (Hartree) NormRD= 0.0016067078902 SCF= 15 Eeigen=-2287.3310462355316 (Hartree) NormRD= 0.0010659490863 SCF= 16 Eeigen=-2289.1511889317326 (Hartree) NormRD= 0.0007076576838 SCF= 17 Eeigen=-2287.6652888902668 (Hartree) NormRD= 0.0004698422453 SCF= 18 Eeigen=-2288.8742345482606 (Hartree) NormRD= 0.0003119782581 SCF= 19 Eeigen=-2287.8878813386364 (Hartree) NormRD= 0.0002071540587 SCF= 20 Eeigen=-2288.6908135045628 (Hartree) NormRD= 0.0001375546656 SCF= 21 Eeigen=-2288.0359871786809 (Hartree) NormRD= 0.0000913378607 SCF= 22 Eeigen=-2288.5692267828449 (Hartree) NormRD= 0.0000606503170 SCF= 23 Eeigen=-2288.1344662727511 (Hartree) NormRD= 0.0000402726701 SCF= 24 Eeigen=-2288.4885820746504 (Hartree) NormRD= 0.0000267418869 SCF= 25 Eeigen=-2288.1999176282170 (Hartree) NormRD= 0.0000177570384 SCF= 26 Eeigen=-2288.4350725690765 (Hartree) NormRD= 0.0000117910294 SCF= 27 Eeigen=-2288.2434047899424 (Hartree) NormRD= 0.0000078294417 SCF= 28 Eeigen=-2288.3995588944290 (Hartree) NormRD= 0.0000051989060 SCF= 29 Eeigen=-2288.2722926394795 (Hartree) NormRD= 0.0000034521651 SCF= 30 Eeigen=-2288.3759849291041 (Hartree) NormRD= 0.0000022923029 SCF= 31 Eeigen=-2288.2914798512693 (Hartree) NormRD= 0.0000015221302 SCF= 32 Eeigen=-2288.3603347955832 (Hartree) NormRD= 0.0000010107233 SCF= 33 Eeigen=-2288.3042227706433 (Hartree) NormRD= 0.0000006711372 SCF= 34 Eeigen=-2288.3499442973616 (Hartree) NormRD= 0.0000004456473 SCF= 35 Eeigen=-2288.3126853011258 (Hartree) NormRD= 0.0000002959178 SCF= 36 Eeigen=-2288.3430454845434 (Hartree) NormRD= 0.0000001964945 SCF= 37 Eeigen=-2288.3183050341909 (Hartree) NormRD= 0.0000001304758 SCF= 38 Eeigen=-2288.3384648381052 (Hartree) NormRD= 0.0000000866389 SCF= 39 Eeigen=-2288.3220367855142 (Hartree) NormRD= 0.0000000575303 SCF= 40 Eeigen=-2288.3354233774771 (Hartree) NormRD= 0.0000000382013 SCF= 41 Eeigen=-2288.3245148343062 (Hartree) NormRD= 0.0000000253665 SCF= 42 Eeigen=-2288.3334038390776 (Hartree) NormRD= 0.0000000168438 SCF= 43 Eeigen=-2288.3261603565384 (Hartree) NormRD= 0.0000000111846 SCF= 44 Eeigen=-2288.3320628400879 (Hartree) NormRD= 0.0000000074268 SCF= 45 Eeigen=-2288.3272530341956 (Hartree) NormRD= 0.0000000049315 SCF= 46 Eeigen=-2288.3311723926813 (Hartree) NormRD= 0.0000000032746 SCF= 47 Eeigen=-2288.3279786061184 (Hartree) NormRD= 0.0000000021744 SCF= 48 Eeigen=-2288.3305811224345 (Hartree) NormRD= 0.0000000014439 SCF= 49 Eeigen=-2288.3284603833868 (Hartree) NormRD= 0.0000000009587 SCF= 50 Eeigen=-2288.3301885256869 (Hartree) NormRD= 0.0000000006366 SCF= 51 Eeigen=-2288.3288383924050 (Hartree) NormRD= 0.0000000003486 SCF= 52 Eeigen=-2288.3294744430477 (Hartree) NormRD= 0.0000000000041 SCF= 53 Eeigen=-2288.3294505505642 (Hartree) NormRD= 0.0000000000015 SCF= 54 Eeigen=-2288.3294504648693 (Hartree) NormRD= 0.0000000000015 SCF= 55 Eeigen=-2288.3294503789584 (Hartree) NormRD= 0.0000000000015 SCF= 56 Eeigen=-2288.3294502932340 (Hartree) NormRD= 0.0000000000015 SCF= 57 Eeigen=-2288.3294502077047 (Hartree) NormRD= 0.0000000000015 SCF= 58 Eeigen=-2288.3294501223686 (Hartree) NormRD= 0.0000000000015 SCF= 59 Eeigen=-2288.3294500372285 (Hartree) NormRD= 0.0000000000015 SCF= 60 Eeigen=-2288.3294499522781 (Hartree) NormRD= 0.0000000000015 SCF= 61 Eeigen=-2288.3294498675250 (Hartree) NormRD= 0.0000000000015 SCF= 62 Eeigen=-2288.3294497829615 (Hartree) NormRD= 0.0000000000015 SCF= 63 Eeigen=-2288.3294496985945 (Hartree) NormRD= 0.0000000000015 SCF= 64 Eeigen=-2288.3294496144108 (Hartree) NormRD= 0.0000000000014 SCF= 65 Eeigen=-2288.3294495304317 (Hartree) NormRD= 0.0000000000014 SCF= 66 Eeigen=-2288.3294494466268 (Hartree) NormRD= 0.0000000000014 SCF= 67 Eeigen=-2288.3294493630237 (Hartree) NormRD= 0.0000000000014 SCF= 68 Eeigen=-2288.3294492796049 (Hartree) NormRD= 0.0000000000014 SCF= 69 Eeigen=-2288.3294491963757 (Hartree) NormRD= 0.0000000000014 SCF= 70 Eeigen=-2288.3294491133342 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -689.1449074590732 -689.1449074590732 n= 2 l= 0 -96.4387567767070 -96.4387567767070 n= 2 l= 1 -85.0809400656023 -88.5881196834345 n= 3 l= 0 -16.1377277247543 -16.1377277247543 n= 3 l= 1 -12.6089621323570 -13.1775035099993 n= 3 l= 2 -7.2467719332128 -7.3525700066186 n= 4 l= 0 -2.2280073229758 -2.2280073229758 n= 4 l= 1 -1.3246000505810 -1.4038299240404 n= 4 l= 2 -0.1717582978295 -0.1781861253043 n= 5 l= 0 -0.1785790572060 -0.1785790572060 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -2288.3294491133342 Ekin = 3957.8842653185502 EHart = 1568.2652437414265 Exc = -114.8492470472832 Eec = -9230.5048463932708 Etot = Ekin + EHart + Exc + Eec Etot = -3819.2045843805772 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 0.3131384294 0.3131384294 L=0, dif of log deris for semi local = 565.8915424618 565.8915424618 L=1, dif of log deris for all electrons = 0.2548219093 1.9381645510 L=1, dif of log deris for semi local = 2.4940380713 103.6021696736 L=2, dif of log deris for all electrons = 0.1416426120 1.4324953961 L=2, dif of log deris for semi local = 0.2128826593 2.2451595330 L=3, dif of log deris for all electrons = 272.3222689849 713.0382624999 L=3, dif of log deris for semi local = 375.8151437860 531.1359890366 *********************************************************** ** Core electron densities for PCC ** ***********************************************************