*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Tc_CA13 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Tc_CA13 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 43 max.occupied.N 5 total.electron 43.0 valence.electron 15.0 # # parameters for solving 1D-differential equations # grid.xmin -9.0 # 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 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 0.400 # 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 5 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.40 # default=smallest_cutoff_vps local.origin.ratio 2.00 # 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 0.12 # 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 7.0 # 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 3200 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 1.0 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-3510.7275032239254 (Hartree) NormRD=15144.4042033523801 SCF= 2 Eeigen=-2981.0456575934022 (Hartree) NormRD=14250.0931220191105 SCF= 3 Eeigen=-2962.9438389611582 (Hartree) NormRD=13908.1737824437259 SCF= 4 Eeigen=-2981.4587693515241 (Hartree) NormRD=4757.3697408492499 SCF= 5 Eeigen=-2717.3651710980230 (Hartree) NormRD=1468.9510991485090 SCF= 6 Eeigen=-2624.6807629929494 (Hartree) NormRD=504.1393296564474 SCF= 7 Eeigen=-2591.8521413611193 (Hartree) NormRD=173.1198504720122 SCF= 8 Eeigen=-2581.4458351959556 (Hartree) NormRD= 59.5828625259386 SCF= 9 Eeigen=-2577.7738181964123 (Hartree) NormRD= 20.5999451353042 SCF= 10 Eeigen=-2575.9143872055483 (Hartree) NormRD= 7.1593103396679 SCF= 11 Eeigen=-2574.7595386254202 (Hartree) NormRD= 2.4992876101606 SCF= 12 Eeigen=-2574.0317904293220 (Hartree) NormRD= 0.8755575908167 SCF= 13 Eeigen=-2573.5823227122287 (Hartree) NormRD= 0.3075767500349 SCF= 14 Eeigen=-2573.3102132180447 (Hartree) NormRD= 0.1082893259442 SCF= 15 Eeigen=-2573.1480744271962 (Hartree) NormRD= 0.0381947147656 SCF= 16 Eeigen=-2573.0525584260872 (Hartree) NormRD= 0.0134917346571 SCF= 17 Eeigen=-2572.9967322362068 (Hartree) NormRD= 0.0047716363388 SCF= 18 Eeigen=-2572.9642793861208 (Hartree) NormRD= 0.0016893089436 SCF= 19 Eeigen=-2572.9454855142030 (Hartree) NormRD= 0.0005985696052 SCF= 20 Eeigen=-2572.9346326536283 (Hartree) NormRD= 0.0002122351437 SCF= 21 Eeigen=-2572.9283801241604 (Hartree) NormRD= 0.0000752939202 SCF= 22 Eeigen=-2572.9247856522411 (Hartree) NormRD= 0.0000267235202 SCF= 23 Eeigen=-2572.9227237554805 (Hartree) NormRD= 0.0000094880542 SCF= 24 Eeigen=-2572.9215437400153 (Hartree) NormRD= 0.0000033695744 SCF= 25 Eeigen=-2572.9208702290834 (Hartree) NormRD= 0.0000011969003 SCF= 26 Eeigen=-2572.9204869438145 (Hartree) NormRD= 0.0000004252073 SCF= 27 Eeigen=-2572.9202696242692 (Hartree) NormRD= 0.0000001510718 SCF= 28 Eeigen=-2572.9201469001855 (Hartree) NormRD= 0.0000000536771 SCF= 29 Eeigen=-2572.9200779208923 (Hartree) NormRD= 0.0000000190724 SCF= 30 Eeigen=-2572.9200393680076 (Hartree) NormRD= 0.0000000067767 SCF= 31 Eeigen=-2572.9200179631284 (Hartree) NormRD= 0.0000000024078 SCF= 32 Eeigen=-2572.9200061661177 (Hartree) NormRD= 0.0000000008555 SCF= 33 Eeigen=-2572.9199997423393 (Hartree) NormRD= 0.0000000003039 SCF= 34 Eeigen=-2572.9199967801242 (Hartree) NormRD= 0.0000000001302 SCF= 35 Eeigen=-2572.9199962416019 (Hartree) NormRD= 0.0000000001043 SCF= 36 Eeigen=-2572.9199961802365 (Hartree) NormRD= 0.0000000001014 SCF= 37 Eeigen=-2572.9199961739441 (Hartree) NormRD= 0.0000000001011 SCF= 38 Eeigen=-2572.9199961694912 (Hartree) NormRD= 0.0000000001009 SCF= 39 Eeigen=-2572.9199961650424 (Hartree) NormRD= 0.0000000001007 SCF= 40 Eeigen=-2572.9199961606082 (Hartree) NormRD= 0.0000000001005 SCF= 41 Eeigen=-2572.9199961561662 (Hartree) NormRD= 0.0000000001003 SCF= 42 Eeigen=-2572.9199961517356 (Hartree) NormRD= 0.0000000001001 SCF= 43 Eeigen=-2572.9199961473178 (Hartree) NormRD= 0.0000000000999 SCF= 44 Eeigen=-2572.9199961428894 (Hartree) NormRD= 0.0000000000997 SCF= 45 Eeigen=-2572.9199961384811 (Hartree) NormRD= 0.0000000000995 SCF= 46 Eeigen=-2572.9199961340701 (Hartree) NormRD= 0.0000000000993 SCF= 47 Eeigen=-2572.9199961296690 (Hartree) NormRD= 0.0000000000991 SCF= 48 Eeigen=-2572.9199961252721 (Hartree) NormRD= 0.0000000000989 SCF= 49 Eeigen=-2572.9199961208728 (Hartree) NormRD= 0.0000000000987 SCF= 50 Eeigen=-2572.9199961164827 (Hartree) NormRD= 0.0000000000985 SCF= 51 Eeigen=-2572.9199961121030 (Hartree) NormRD= 0.0000000000983 SCF= 52 Eeigen=-2572.9199961077220 (Hartree) NormRD= 0.0000000000981 SCF= 53 Eeigen=-2572.9199961033514 (Hartree) NormRD= 0.0000000000979 SCF= 54 Eeigen=-2572.9199960989877 (Hartree) NormRD= 0.0000000000977 SCF= 55 Eeigen=-2572.9199960946244 (Hartree) NormRD= 0.0000000000975 SCF= 56 Eeigen=-2572.9199960902688 (Hartree) NormRD= 0.0000000000973 SCF= 57 Eeigen=-2572.9199960859182 (Hartree) NormRD= 0.0000000000971 SCF= 58 Eeigen=-2572.9199960815649 (Hartree) NormRD= 0.0000000000969 SCF= 59 Eeigen=-2572.9199960772289 (Hartree) NormRD= 0.0000000000967 SCF= 60 Eeigen=-2572.9199960728920 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -764.7913538364376 -764.7913538364376 n= 2 l= 0 -108.9477291591172 -108.9477291591172 n= 2 l= 1 -96.1646786895535 -100.4951087486771 n= 3 l= 0 -18.8483459325145 -18.8483459325145 n= 3 l= 1 -14.8790487001901 -15.6033369366308 n= 3 l= 2 -8.9807621588279 -9.1199009055500 n= 4 l= 0 -2.5793506216042 -2.5793506216042 n= 4 l= 1 -1.5237562013670 -1.6321424633418 n= 4 l= 2 -0.1662388116998 -0.1757531927829 n= 5 l= 0 -0.1629304189262 -0.1629304189262 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -2572.9199960728920 Ekin = 4461.7904885397211 EHart = 1754.5549191512766 Exc = -124.4760734433307 Eec = -10378.8022635037833 Etot = Ekin + EHart + Exc + Eec Etot = -4286.9329292561160 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 7.8215886119 7.8215886119 L=0, dif of log deris for semi local = 711.5615177358 711.5615177358 L=1, dif of log deris for all electrons = 571.9369054731 75.8903125585 L=1, dif of log deris for semi local = 7388.8262818236 14642.1454105359 L=2, dif of log deris for all electrons = 0.4248644200 0.0002929903 L=2, dif of log deris for semi local = 0.2940615249 0.0000875604 *********************************************************** ** Core electron densities for PCC ** ***********************************************************