*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Na_CA13 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Na_CA13 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 11 max.occupied.N 3 total.electron 11.0 valence.electron 9.0 # # parameters for solving 1D-differential equations # grid.xmin -8.5 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.5 # 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 0.050 # 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-14 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 6 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 0 # default=0 local.cutoff 1.50 # 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 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 0.08 # 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 9.0 # 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 40.000 # 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=-86.5178207637302 (Hartree) NormRD= 0.0164307386926 SCF= 2 Eeigen=-86.5646150491790 (Hartree) NormRD= 0.0108409410061 SCF= 3 Eeigen=-86.5631862006967 (Hartree) NormRD= 0.0107759059235 SCF= 4 Eeigen=-86.3331303636010 (Hartree) NormRD= 0.0025958905492 SCF= 5 Eeigen=-86.2050345664045 (Hartree) NormRD= 0.0002843962911 SCF= 6 Eeigen=-86.1636319949441 (Hartree) NormRD= 0.0000176909935 SCF= 7 Eeigen=-86.1542847496760 (Hartree) NormRD= 0.0000007201833 SCF= 8 Eeigen=-86.1523572896006 (Hartree) NormRD= 0.0000000222130 SCF= 9 Eeigen=-86.1520415916089 (Hartree) NormRD= 0.0000000007835 SCF= 10 Eeigen=-86.1519363098497 (Hartree) NormRD= 0.0000000000276 SCF= 11 Eeigen=-86.1519356961115 (Hartree) NormRD= 0.0000000000043 SCF= 12 Eeigen=-86.1519354268520 (Hartree) NormRD= 0.0000000000041 SCF= 13 Eeigen=-86.1519354116570 (Hartree) NormRD= 0.0000000000041 SCF= 14 Eeigen=-86.1519353964824 (Hartree) NormRD= 0.0000000000041 SCF= 15 Eeigen=-86.1519353813282 (Hartree) NormRD= 0.0000000000041 SCF= 16 Eeigen=-86.1519353661951 (Hartree) NormRD= 0.0000000000041 SCF= 17 Eeigen=-86.1519353510831 (Hartree) NormRD= 0.0000000000041 SCF= 18 Eeigen=-86.1519353359921 (Hartree) NormRD= 0.0000000000040 SCF= 19 Eeigen=-86.1519353209218 (Hartree) NormRD= 0.0000000000040 SCF= 20 Eeigen=-86.1519353058724 (Hartree) NormRD= 0.0000000000040 SCF= 21 Eeigen=-86.1519352908434 (Hartree) NormRD= 0.0000000000040 SCF= 22 Eeigen=-86.1519352758355 (Hartree) NormRD= 0.0000000000040 SCF= 23 Eeigen=-86.1519352608480 (Hartree) NormRD= 0.0000000000040 SCF= 24 Eeigen=-86.1519352458816 (Hartree) NormRD= 0.0000000000040 SCF= 25 Eeigen=-86.1519352309357 (Hartree) NormRD= 0.0000000000040 SCF= 26 Eeigen=-86.1519352160100 (Hartree) NormRD= 0.0000000000040 SCF= 27 Eeigen=-86.1519352011054 (Hartree) NormRD= 0.0000000000040 SCF= 28 Eeigen=-86.1519351862210 (Hartree) NormRD= 0.0000000000040 SCF= 29 Eeigen=-86.1519351713576 (Hartree) NormRD= 0.0000000000039 SCF= 30 Eeigen=-86.1519351565141 (Hartree) NormRD= 0.0000000000039 SCF= 31 Eeigen=-86.1519351416914 (Hartree) NormRD= 0.0000000000039 SCF= 32 Eeigen=-86.1519351268887 (Hartree) NormRD= 0.0000000000039 SCF= 33 Eeigen=-86.1519351121071 (Hartree) NormRD= 0.0000000000039 SCF= 34 Eeigen=-86.1519350973454 (Hartree) NormRD= 0.0000000000039 SCF= 35 Eeigen=-86.1519350826044 (Hartree) NormRD= 0.0000000000039 SCF= 36 Eeigen=-86.1519350678827 (Hartree) NormRD= 0.0000000000039 SCF= 37 Eeigen=-86.1519350531821 (Hartree) NormRD= 0.0000000000039 SCF= 38 Eeigen=-86.1519350385014 (Hartree) NormRD= 0.0000000000039 SCF= 39 Eeigen=-86.1519350238414 (Hartree) NormRD= 0.0000000000039 SCF= 40 Eeigen=-86.1519350092005 (Hartree) NormRD= 0.0000000000038 SCF= 41 Eeigen=-86.1519349945802 (Hartree) NormRD= 0.0000000000038 SCF= 42 Eeigen=-86.1519349799806 (Hartree) NormRD= 0.0000000000038 SCF= 43 Eeigen=-86.1519349654006 (Hartree) NormRD= 0.0000000000038 SCF= 44 Eeigen=-86.1519349508409 (Hartree) NormRD= 0.0000000000038 SCF= 45 Eeigen=-86.1519349363006 (Hartree) NormRD= 0.0000000000038 SCF= 46 Eeigen=-86.1519349217807 (Hartree) NormRD= 0.0000000000038 SCF= 47 Eeigen=-86.1519349072805 (Hartree) NormRD= 0.0000000000038 SCF= 48 Eeigen=-86.1519348928004 (Hartree) NormRD= 0.0000000000038 SCF= 49 Eeigen=-86.1519348783403 (Hartree) NormRD= 0.0000000000038 SCF= 50 Eeigen=-86.1519348638995 (Hartree) NormRD= 0.0000000000038 SCF= 51 Eeigen=-86.1519348494790 (Hartree) NormRD= 0.0000000000038 SCF= 52 Eeigen=-86.1519348350782 (Hartree) NormRD= 0.0000000000037 SCF= 53 Eeigen=-86.1519348206970 (Hartree) NormRD= 0.0000000000037 SCF= 54 Eeigen=-86.1519348063356 (Hartree) NormRD= 0.0000000000037 SCF= 55 Eeigen=-86.1519347919935 (Hartree) NormRD= 0.0000000000037 SCF= 56 Eeigen=-86.1519347776717 (Hartree) NormRD= 0.0000000000037 SCF= 57 Eeigen=-86.1519347633690 (Hartree) NormRD= 0.0000000000037 SCF= 58 Eeigen=-86.1519347490861 (Hartree) NormRD= 0.0000000000037 SCF= 59 Eeigen=-86.1519347348229 (Hartree) NormRD= 0.0000000000037 SCF= 60 Eeigen=-86.1519347205791 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -37.7771686072512 -37.7771686072512 n= 2 l= 0 -2.0689992784516 -2.0689992784516 n= 2 l= 1 -1.0560230760656 -1.0626039499551 n= 3 l= 0 -0.1037178711116 -0.1037178711116 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -86.1519347205791 Ekin = 161.5696377971264 EHart = 79.8405815202071 Exc = -13.5395584364111 Eec = -389.5295004676157 Etot = Ekin + EHart + Exc + Eec Etot = -161.6588395866933 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1.7509281888 1.7509281888 L=0, dif of log deris for semi local = 166239.1218654083 166239.1218654083 L=1, dif of log deris for all electrons = 3586045.1808405076 73635204960.5051422119 L=1, dif of log deris for semi local = 37729.0639495383 73571854268.2594757080 L=2, dif of log deris for all electrons = 182.4575444065 230.3293439138 L=2, dif of log deris for semi local = 0.0074008085 0.0016246504 *********************************************************** ** Core electron densities for PCC ** ***********************************************************