*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Nd_CA13_OC Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Nd_CA13_OC # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 60 max.occupied.N 6 total.electron 60.0 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 0.700 # 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 4 # 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 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 1.0 # 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 8.0 # 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 0.5 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-6494.3465133163354 (Hartree) NormRD=62516.5593067556038 SCF= 2 Eeigen=-6472.9407832607358 (Hartree) NormRD=62838.3013866716647 SCF= 3 Eeigen=-6473.7222319508755 (Hartree) NormRD=62705.1878092770930 SCF= 4 Eeigen=-6747.1953924908466 (Hartree) NormRD=16192.8647154861374 SCF= 5 Eeigen=-6782.6958836207550 (Hartree) NormRD=1989.1370019999113 SCF= 6 Eeigen=-6195.5193131438245 (Hartree) NormRD=408.1382519118915 SCF= 7 Eeigen=-5788.6083027974801 (Hartree) NormRD=176.5936931375493 SCF= 8 Eeigen=-6180.4754605751432 (Hartree) NormRD= 35.5956869901053 SCF= 9 Eeigen=-5897.4914450656333 (Hartree) NormRD= 7.2737876158921 SCF= 10 Eeigen=-6129.6554949192023 (Hartree) NormRD= 5.6863723165123 SCF= 11 Eeigen=-5919.5135980106097 (Hartree) NormRD= 4.8368197615520 SCF= 12 Eeigen=-6120.0623837262638 (Hartree) NormRD= 4.6874874997754 SCF= 13 Eeigen=-5921.2644815516251 (Hartree) NormRD= 3.5653318537168 SCF= 14 Eeigen=-6074.8757368613069 (Hartree) NormRD= 2.6872797824151 SCF= 15 Eeigen=-5928.6051194433257 (Hartree) NormRD= 3.5370659362946 SCF= 16 Eeigen=-6008.8095752047693 (Hartree) NormRD= 0.1807605761680 SCF= 17 Eeigen=-5983.6567160792947 (Hartree) NormRD= 0.0457425699952 SCF= 18 Eeigen=-5971.7988174392103 (Hartree) NormRD= 0.0184961890314 SCF= 19 Eeigen=-5969.4847011242982 (Hartree) NormRD= 0.0005154523546 SCF= 20 Eeigen=-5969.4640262529219 (Hartree) NormRD= 0.0000342210490 SCF= 21 Eeigen=-5969.1866100119041 (Hartree) NormRD= 0.0000103008579 SCF= 22 Eeigen=-5969.3429466424068 (Hartree) NormRD= 0.0000028312980 SCF= 23 Eeigen=-5969.2287621246933 (Hartree) NormRD= 0.0000015040558 SCF= 24 Eeigen=-5969.3091544964254 (Hartree) NormRD= 0.0000006822021 SCF= 25 Eeigen=-5969.2535435670088 (Hartree) NormRD= 0.0000003419981 SCF= 26 Eeigen=-5969.2928549351609 (Hartree) NormRD= 0.0000001655729 SCF= 27 Eeigen=-5969.2654994188179 (Hartree) NormRD= 0.0000000815698 SCF= 28 Eeigen=-5969.2847203675246 (Hartree) NormRD= 0.0000000398873 SCF= 29 Eeigen=-5969.2712893750677 (Hartree) NormRD= 0.0000000195742 SCF= 30 Eeigen=-5969.2807026991350 (Hartree) NormRD= 0.0000000095902 SCF= 31 Eeigen=-5969.2741155400599 (Hartree) NormRD= 0.0000000047017 SCF= 32 Eeigen=-5969.2787286151606 (Hartree) NormRD= 0.0000000023045 SCF= 33 Eeigen=-5969.2754992951714 (Hartree) NormRD= 0.0000000011299 SCF= 34 Eeigen=-5969.2777605171241 (Hartree) NormRD= 0.0000000005539 SCF= 35 Eeigen=-5969.2761773489819 (Hartree) NormRD= 0.0000000002715 SCF= 36 Eeigen=-5969.2767913147954 (Hartree) NormRD= 0.0000000000009 SCF= 37 Eeigen=-5969.2768010607924 (Hartree) NormRD= 0.0000000000005 SCF= 38 Eeigen=-5969.2768011296985 (Hartree) NormRD= 0.0000000000005 SCF= 39 Eeigen=-5969.2768011984726 (Hartree) NormRD= 0.0000000000005 SCF= 40 Eeigen=-5969.2768012670922 (Hartree) NormRD= 0.0000000000005 SCF= 41 Eeigen=-5969.2768013355553 (Hartree) NormRD= 0.0000000000005 SCF= 42 Eeigen=-5969.2768014038238 (Hartree) NormRD= 0.0000000000005 SCF= 43 Eeigen=-5969.2768014719277 (Hartree) NormRD= 0.0000000000005 SCF= 44 Eeigen=-5969.2768015398915 (Hartree) NormRD= 0.0000000000005 SCF= 45 Eeigen=-5969.2768016076598 (Hartree) NormRD= 0.0000000000005 SCF= 46 Eeigen=-5969.2768016752807 (Hartree) NormRD= 0.0000000000005 SCF= 47 Eeigen=-5969.2768017427497 (Hartree) NormRD= 0.0000000000005 SCF= 48 Eeigen=-5969.2768018100232 (Hartree) NormRD= 0.0000000000005 SCF= 49 Eeigen=-5969.2768018771530 (Hartree) NormRD= 0.0000000000005 SCF= 50 Eeigen=-5969.2768019441273 (Hartree) NormRD= 0.0000000000005 SCF= 51 Eeigen=-5969.2768020109261 (Hartree) NormRD= 0.0000000000005 SCF= 52 Eeigen=-5969.2768020775684 (Hartree) NormRD= 0.0000000000005 SCF= 53 Eeigen=-5969.2768021440561 (Hartree) NormRD= 0.0000000000005 SCF= 54 Eeigen=-5969.2768022103637 (Hartree) NormRD= 0.0000000000005 SCF= 55 Eeigen=-5969.2768022765149 (Hartree) NormRD= 0.0000000000005 SCF= 56 Eeigen=-5969.2768023424996 (Hartree) NormRD= 0.0000000000005 SCF= 57 Eeigen=-5969.2768024083462 (Hartree) NormRD= 0.0000000000005 SCF= 58 Eeigen=-5969.2768024740126 (Hartree) NormRD= 0.0000000000005 SCF= 59 Eeigen=-5969.2768025395208 (Hartree) NormRD= 0.0000000000005 SCF= 60 Eeigen=-5969.2768026048998 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1592.0386930862633 -1592.0386930862633 n= 2 l= 0 -257.6372622909581 -257.6372622909581 n= 2 l= 1 -224.7788879549065 -243.8646808466086 n= 3 l= 0 -56.0977302162189 -56.0977302162189 n= 3 l= 1 -46.3938227727796 -50.2011003421170 n= 3 l= 2 -35.2572971019729 -36.0809173692390 n= 4 l= 0 -11.3392811980755 -11.3392811980755 n= 4 l= 1 -8.2758246768456 -9.1115570597545 n= 4 l= 2 -4.4552521163800 -4.6036963042126 n= 4 l= 3 -0.2541813186854 -0.2709608924251 n= 5 l= 0 -1.6082020670931 -1.6082020670931 n= 5 l= 1 -0.8730171093153 -0.9940623090668 n= 5 l= 2 -0.1092376140623 -0.1176305117754 n= 6 l= 0 -0.1474956232026 -0.1474956232026 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -5969.2768026048998 Ekin = 10374.1900600687386 EHart = 3723.7759100125600 Exc = -215.8232339162317 Eec = -23504.6659365508021 Etot = Ekin + EHart + Exc + Eec Etot = -9622.5232003857345 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1809.0520135672 1809.0520135672 L=0, dif of log deris for semi local = 9756.2258909745 9756.2258909745 L=1, dif of log deris for all electrons = 111077.9638167095 33218.9819973049 L=1, dif of log deris for semi local = 146.9039640692 85.7116306292 L=2, dif of log deris for all electrons = 5.8659461787 0.6028737290 L=2, dif of log deris for semi local = 128.8957515933 1.0863071948 L=3, dif of log deris for all electrons = 32.5213832026 278.1399197358 L=3, dif of log deris for semi local = 4.1165736079 13.3039673969 *********************************************************** ** Core electron densities for PCC ** ***********************************************************