*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ne_CA19 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ne_CA19 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 10 max.occupied.N 2 total.electron 10.0 valence.electron 8.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.0 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 10000 # 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 0.700 # 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 1.50 # default=smallest_cutoff_vps local.origin.ratio 2.70 # 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 0.06 # default=1.0 pcc.ratio.origin 7.0 # 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 60.000 # default=20.000 (Hartree) num.of.partition 2000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-66.2171317287852 (Hartree) NormRD= 0.0083624341580 SCF= 2 Eeigen=-66.3049598351122 (Hartree) NormRD= 0.0048296834157 SCF= 3 Eeigen=-66.3051242978768 (Hartree) NormRD= 0.0048058899465 SCF= 4 Eeigen=-66.3525396871899 (Hartree) NormRD= 0.0012284216776 SCF= 5 Eeigen=-66.3256502448554 (Hartree) NormRD= 0.0001304176394 SCF= 6 Eeigen=-66.3315511785950 (Hartree) NormRD= 0.0000113043727 SCF= 7 Eeigen=-66.3232244922561 (Hartree) NormRD= 0.0000011049594 SCF= 8 Eeigen=-66.3280893737951 (Hartree) NormRD= 0.0000003026156 SCF= 9 Eeigen=-66.3242672472295 (Hartree) NormRD= 0.0000001170715 SCF= 10 Eeigen=-66.3269333765917 (Hartree) NormRD= 0.0000000613316 SCF= 11 Eeigen=-66.3249874441170 (Hartree) NormRD= 0.0000000311397 SCF= 12 Eeigen=-66.3263828291261 (Hartree) NormRD= 0.0000000162665 SCF= 13 Eeigen=-66.3253753268124 (Hartree) NormRD= 0.0000000084235 SCF= 14 Eeigen=-66.3261008077721 (Hartree) NormRD= 0.0000000043790 SCF= 15 Eeigen=-66.3255778460894 (Hartree) NormRD= 0.0000000022730 SCF= 16 Eeigen=-66.3259546602439 (Hartree) NormRD= 0.0000000011806 SCF= 17 Eeigen=-66.3256831028590 (Hartree) NormRD= 0.0000000006131 SCF= 18 Eeigen=-66.3258787904446 (Hartree) NormRD= 0.0000000003184 SCF= 19 Eeigen=-66.3257923381823 (Hartree) NormRD= 0.0000000000010 SCF= 20 Eeigen=-66.3257938472364 (Hartree) NormRD= 0.0000000000004 SCF= 21 Eeigen=-66.3257938546205 (Hartree) NormRD= 0.0000000000004 SCF= 22 Eeigen=-66.3257938619384 (Hartree) NormRD= 0.0000000000004 SCF= 23 Eeigen=-66.3257938692385 (Hartree) NormRD= 0.0000000000004 SCF= 24 Eeigen=-66.3257938765210 (Hartree) NormRD= 0.0000000000004 SCF= 25 Eeigen=-66.3257938837852 (Hartree) NormRD= 0.0000000000004 SCF= 26 Eeigen=-66.3257938910318 (Hartree) NormRD= 0.0000000000004 SCF= 27 Eeigen=-66.3257938982602 (Hartree) NormRD= 0.0000000000004 SCF= 28 Eeigen=-66.3257939054713 (Hartree) NormRD= 0.0000000000004 SCF= 29 Eeigen=-66.3257939126642 (Hartree) NormRD= 0.0000000000004 SCF= 30 Eeigen=-66.3257939198399 (Hartree) NormRD= 0.0000000000004 SCF= 31 Eeigen=-66.3257939269978 (Hartree) NormRD= 0.0000000000004 SCF= 32 Eeigen=-66.3257939341379 (Hartree) NormRD= 0.0000000000004 SCF= 33 Eeigen=-66.3257939412606 (Hartree) NormRD= 0.0000000000004 SCF= 34 Eeigen=-66.3257939483657 (Hartree) NormRD= 0.0000000000004 SCF= 35 Eeigen=-66.3257939554533 (Hartree) NormRD= 0.0000000000004 SCF= 36 Eeigen=-66.3257939625238 (Hartree) NormRD= 0.0000000000004 SCF= 37 Eeigen=-66.3257939695765 (Hartree) NormRD= 0.0000000000004 SCF= 38 Eeigen=-66.3257939766123 (Hartree) NormRD= 0.0000000000004 SCF= 39 Eeigen=-66.3257939836302 (Hartree) NormRD= 0.0000000000004 SCF= 40 Eeigen=-66.3257939906314 (Hartree) NormRD= 0.0000000000004 SCF= 41 Eeigen=-66.3257939976154 (Hartree) NormRD= 0.0000000000004 SCF= 42 Eeigen=-66.3257940045817 (Hartree) NormRD= 0.0000000000004 SCF= 43 Eeigen=-66.3257940115314 (Hartree) NormRD= 0.0000000000004 SCF= 44 Eeigen=-66.3257940184640 (Hartree) NormRD= 0.0000000000004 SCF= 45 Eeigen=-66.3257940253792 (Hartree) NormRD= 0.0000000000004 SCF= 46 Eeigen=-66.3257940322776 (Hartree) NormRD= 0.0000000000004 SCF= 47 Eeigen=-66.3257940391591 (Hartree) NormRD= 0.0000000000004 SCF= 48 Eeigen=-66.3257940460236 (Hartree) NormRD= 0.0000000000004 SCF= 49 Eeigen=-66.3257940528714 (Hartree) NormRD= 0.0000000000004 SCF= 50 Eeigen=-66.3257940597023 (Hartree) NormRD= 0.0000000000004 SCF= 51 Eeigen=-66.3257940665163 (Hartree) NormRD= 0.0000000000004 SCF= 52 Eeigen=-66.3257940733134 (Hartree) NormRD= 0.0000000000004 SCF= 53 Eeigen=-66.3257940800939 (Hartree) NormRD= 0.0000000000004 SCF= 54 Eeigen=-66.3257940868579 (Hartree) NormRD= 0.0000000000004 SCF= 55 Eeigen=-66.3257940936050 (Hartree) NormRD= 0.0000000000004 SCF= 56 Eeigen=-66.3257941003357 (Hartree) NormRD= 0.0000000000004 SCF= 57 Eeigen=-66.3257941070498 (Hartree) NormRD= 0.0000000000004 SCF= 58 Eeigen=-66.3257941137475 (Hartree) NormRD= 0.0000000000004 SCF= 59 Eeigen=-66.3257941204286 (Hartree) NormRD= 0.0000000000003 SCF= 60 Eeigen=-66.3257941270935 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -30.3442312633633 -30.3442312633633 n= 2 l= 0 -1.3265008729745 -1.3265008729745 n= 2 l= 1 -0.4954833174482 -0.4992933006911 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -66.3257941270935 Ekin = 128.1741820578420 EHart = 65.7916548285377 Exc = -11.7202461510140 Eec = -310.6202676044051 Etot = Ekin + EHart + Exc + Eec Etot = -128.3746768690393 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 355.0358180962 355.0358180962 L=0, dif of log deris for semi local = 115530804.0613996685 115530804.0613996685 L=1, dif of log deris for all electrons = 0.0061521770 0.3424295503 L=1, dif of log deris for semi local = 1.4159341704 1.7165590177 L=2, dif of log deris for all electrons = 0.3768963888 0.3837176550 L=2, dif of log deris for semi local = 0.0000099611 0.0000099450 *********************************************************** ** Core electron densities for PCC ** ***********************************************************