*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ne9.0 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ne9.0 # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # 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 off # 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 PAO.potential.charge 0.5 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -30.5189962469202 n= 2 l= 0 -1.3372119175618 n= 2 l= 1 -0.4900368300216 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -66.6526373090938 Ekin = 128.9360354399108 EHart = 65.9010308799431 Exc = -12.3817153549637 Eec = -311.4585544041048 Etot = Ekin + EHart + Exc + Eec Etot = -129.0032034392146 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -1.33722573147826 l mu 0 1 -0.13224121088457 l mu 0 2 0.11794590306227 l mu 0 3 0.49388782852766 l mu 0 4 1.02210679620945 l mu 0 5 1.69427778481369 l mu 0 6 2.50427018510541 l mu 0 7 3.44729701230281 l mu 0 8 4.51961588362781 l mu 0 9 5.71832153755568 l mu 0 10 7.04143097379019 l mu 0 11 8.48810217390692 l mu 0 12 10.05870649688303 l mu 0 13 11.75456830299849 l mu 0 14 13.57739888805474 l mu 1 0 -0.49004002446150 l mu 1 1 -0.03743632916542 l mu 1 2 0.20092630694848 l mu 1 3 0.59300848981229 l mu 1 4 1.13314634600123 l mu 1 5 1.81782910533095 l mu 1 6 2.64446707880443 l mu 1 7 3.61064180140810 l mu 1 8 4.71396950134073 l mu 1 9 5.95182727144448 l mu 1 10 7.32129456866059 l mu 1 11 8.81941007950556 l mu 1 12 10.44368733908956 l mu 1 13 12.19272976860894 l mu 1 14 14.06663112233998 l mu 2 0 0.07531943467322 l mu 2 1 0.32361829648158 l mu 2 2 0.70434312740695 l mu 2 3 1.20716472666839 l mu 2 4 1.83661103254289 l mu 2 5 2.59721283687913 l mu 2 6 3.49133504681151 l mu 2 7 4.52056016737593 l mu 2 8 5.68551472436724 l mu 2 9 6.98561378793874 l mu 2 10 8.41925867878686 l mu 2 11 9.98430277283504 l mu 2 12 11.67863180863763 l mu 2 13 13.50070358292715 l mu 2 14 15.44984297936155 l mu 3 0 0.20125935365392 l mu 3 1 0.53599001155202 l mu 3 2 1.01446075397865 l mu 3 3 1.63529167107712 l mu 3 4 2.39368477898358 l mu 3 5 3.27896377249600 l mu 3 6 4.27563503669680 l mu 3 7 5.37445481098331 l mu 3 8 6.58389255457128 l mu 3 9 7.92138552300302 l mu 3 10 9.39526442736430 l mu 3 11 11.00362727400213 l mu 3 12 12.74219255956521 l mu 3 13 14.60846139367058 l mu 3 14 16.60274656804268 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15