*************************************************** Input file *************************************************** *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Si_CA13_SCH2p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Si_CA13_SCH2p # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 14 max.occupied.N 3 total.electron 14.0 valence.electron 5.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.5 # 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 0.500 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-12 # 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 1.50 # 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 70 # 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 0.1 # default=1.0 pcc.ratio.origin 10.0 # 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 2000 # 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=-216.3451778276257 (Hartree) NormRD=156.9273457718222 SCF= 2 Eeigen=-216.3158160061002 (Hartree) NormRD=156.4696882169844 SCF= 3 Eeigen=-211.7466366778442 (Hartree) NormRD= 74.5882364509796 SCF= 4 Eeigen=-196.8607529374857 (Hartree) NormRD= 17.8103523639558 SCF= 5 Eeigen=-176.8237616827699 (Hartree) NormRD= 5.0600860306962 SCF= 6 Eeigen=-169.6087054558922 (Hartree) NormRD= 0.9497990970378 SCF= 7 Eeigen=-167.9348277323552 (Hartree) NormRD= 0.2123982843059 SCF= 8 Eeigen=-167.4422082374944 (Hartree) NormRD= 0.0501607452613 SCF= 9 Eeigen=-167.2346052159930 (Hartree) NormRD= 0.0120378579709 SCF= 10 Eeigen=-167.1360474566545 (Hartree) NormRD= 0.0029090771836 SCF= 11 Eeigen=-167.0884015662823 (Hartree) NormRD= 0.0007057708800 SCF= 12 Eeigen=-167.0653131459788 (Hartree) NormRD= 0.0001716425171 SCF= 13 Eeigen=-167.0541066440443 (Hartree) NormRD= 0.0000418084685 SCF= 14 Eeigen=-167.0486578686615 (Hartree) NormRD= 0.0000101942925 SCF= 15 Eeigen=-167.0460048950802 (Hartree) NormRD= 0.0000024875179 SCF= 16 Eeigen=-167.0447120487995 (Hartree) NormRD= 0.0000006073051 SCF= 17 Eeigen=-167.0440817821822 (Hartree) NormRD= 0.0000001483291 SCF= 18 Eeigen=-167.0437745377466 (Hartree) NormRD= 0.0000000362403 SCF= 19 Eeigen=-167.0436248181859 (Hartree) NormRD= 0.0000000088569 SCF= 20 Eeigen=-167.0435519071232 (Hartree) NormRD= 0.0000000021651 SCF= 21 Eeigen=-167.0435164315261 (Hartree) NormRD= 0.0000000005294 SCF= 22 Eeigen=-167.0434991890733 (Hartree) NormRD= 0.0000000001295 SCF= 23 Eeigen=-167.0434947579467 (Hartree) NormRD= 0.0000000000695 SCF= 24 Eeigen=-167.0434943407296 (Hartree) NormRD= 0.0000000000647 SCF= 25 Eeigen=-167.0434943127756 (Hartree) NormRD= 0.0000000000644 SCF= 26 Eeigen=-167.0434943010613 (Hartree) NormRD= 0.0000000000643 SCF= 27 Eeigen=-167.0434942893595 (Hartree) NormRD= 0.0000000000642 SCF= 28 Eeigen=-167.0434942776695 (Hartree) NormRD= 0.0000000000640 SCF= 29 Eeigen=-167.0434942659914 (Hartree) NormRD= 0.0000000000639 SCF= 30 Eeigen=-167.0434942543253 (Hartree) NormRD= 0.0000000000638 SCF= 31 Eeigen=-167.0434942426715 (Hartree) NormRD= 0.0000000000636 SCF= 32 Eeigen=-167.0434942310298 (Hartree) NormRD= 0.0000000000635 SCF= 33 Eeigen=-167.0434942194002 (Hartree) NormRD= 0.0000000000634 SCF= 34 Eeigen=-167.0434942077820 (Hartree) NormRD= 0.0000000000633 SCF= 35 Eeigen=-167.0434941961765 (Hartree) NormRD= 0.0000000000631 SCF= 36 Eeigen=-167.0434941845824 (Hartree) NormRD= 0.0000000000630 SCF= 37 Eeigen=-167.0434941730007 (Hartree) NormRD= 0.0000000000629 SCF= 38 Eeigen=-167.0434941614300 (Hartree) NormRD= 0.0000000000627 SCF= 39 Eeigen=-167.0434941498727 (Hartree) NormRD= 0.0000000000626 SCF= 40 Eeigen=-167.0434941383259 (Hartree) NormRD= 0.0000000000625 SCF= 41 Eeigen=-167.0434941267922 (Hartree) NormRD= 0.0000000000624 SCF= 42 Eeigen=-167.0434941152698 (Hartree) NormRD= 0.0000000000622 SCF= 43 Eeigen=-167.0434941037591 (Hartree) NormRD= 0.0000000000621 SCF= 44 Eeigen=-167.0434940922606 (Hartree) NormRD= 0.0000000000620 SCF= 45 Eeigen=-167.0434940807737 (Hartree) NormRD= 0.0000000000619 SCF= 46 Eeigen=-167.0434940692985 (Hartree) NormRD= 0.0000000000617 SCF= 47 Eeigen=-167.0434940578357 (Hartree) NormRD= 0.0000000000616 SCF= 48 Eeigen=-167.0434940463842 (Hartree) NormRD= 0.0000000000615 SCF= 49 Eeigen=-167.0434940349453 (Hartree) NormRD= 0.0000000000614 SCF= 50 Eeigen=-167.0434940235173 (Hartree) NormRD= 0.0000000000612 SCF= 51 Eeigen=-167.0434940121013 (Hartree) NormRD= 0.0000000000611 SCF= 52 Eeigen=-167.0434940006972 (Hartree) NormRD= 0.0000000000610 SCF= 53 Eeigen=-167.0434939893054 (Hartree) NormRD= 0.0000000000609 SCF= 54 Eeigen=-167.0434939779244 (Hartree) NormRD= 0.0000000000608 SCF= 55 Eeigen=-167.0434939665556 (Hartree) NormRD= 0.0000000000606 SCF= 56 Eeigen=-167.0434939551986 (Hartree) NormRD= 0.0000000000605 SCF= 57 Eeigen=-167.0434939438532 (Hartree) NormRD= 0.0000000000604 SCF= 58 Eeigen=-167.0434939325196 (Hartree) NormRD= 0.0000000000603 SCF= 59 Eeigen=-167.0434939211971 (Hartree) NormRD= 0.0000000000601 SCF= 60 Eeigen=-167.0434939098872 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -66.4004019352031 -66.4004019352031 n= 2 l= 0 -5.7644377439706 -5.7644377439706 n= 2 l= 1 -4.2118619181994 -4.2375424169198 n= 3 l= 0 -0.4862116985439 -0.4862116985439 n= 3 l= 1 -0.2051064648334 -0.2068137462692 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -167.0434939098872 Ekin = 285.7380984569527 EHart = 124.1487168817689 Exc = -18.8266193836801 Eec = -676.2059153439765 Etot = Ekin + EHart + Exc + Eec Etot = -285.1457193889350 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 0.0616135577 0.0616135577 L=0, dif of log deris for semi local = 36.9601472159 36.9601472159 L=1, dif of log deris for all electrons = 0.3496582103 3.1945697300 L=1, dif of log deris for semi local = 67.6010547529 1801.8605870649 L=2, dif of log deris for all electrons = 7.1049321628 7.5619169487 L=2, dif of log deris for semi local = 1.6828667817 1.7684079362 *********************************************************** ** Core electron densities for PCC ** ***********************************************************