*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Kr_CA11 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Kr_CA11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 36 max.occupied.N 4 total.electron 36.0 valence.electron 8.0 # # parameters for solving 1D-differential equations # grid.xmin -8.2 # 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 0.700 # 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 2 # 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 0.08 # default=1.0 pcc.ratio.origin 6.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 10.0 # 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=-2106.2391087461351 (Hartree) NormRD=6596.1767345255848 SCF= 2 Eeigen=-1963.6441430111445 (Hartree) NormRD=6685.3375524343528 SCF= 3 Eeigen=-1963.7315783109646 (Hartree) NormRD=6671.3987493892919 SCF= 4 Eeigen=-1946.6691428263430 (Hartree) NormRD=1554.3637849410545 SCF= 5 Eeigen=-1622.3620078320841 (Hartree) NormRD=240.7938797603453 SCF= 6 Eeigen=-1667.1872194445814 (Hartree) NormRD= 18.1556127851019 SCF= 7 Eeigen=-1624.5807158803589 (Hartree) NormRD= 1.5330683949647 SCF= 8 Eeigen=-1642.2382480967301 (Hartree) NormRD= 0.2543200338340 SCF= 9 Eeigen=-1631.7498439031788 (Hartree) NormRD= 0.0386237447569 SCF= 10 Eeigen=-1636.9578831859078 (Hartree) NormRD= 0.0107315412705 SCF= 11 Eeigen=-1634.0596791679170 (Hartree) NormRD= 0.0026211782748 SCF= 12 Eeigen=-1635.5741491034589 (Hartree) NormRD= 0.0007765672128 SCF= 13 Eeigen=-1634.7533045823939 (Hartree) NormRD= 0.0002140802379 SCF= 14 Eeigen=-1635.1892128646627 (Hartree) NormRD= 0.0000621991137 SCF= 15 Eeigen=-1634.9550597451750 (Hartree) NormRD= 0.0000176233846 SCF= 16 Eeigen=-1635.0800409691503 (Hartree) NormRD= 0.0000050686719 SCF= 17 Eeigen=-1635.0130963331051 (Hartree) NormRD= 0.0000014464600 SCF= 18 Eeigen=-1635.0488851271723 (Hartree) NormRD= 0.0000004145923 SCF= 19 Eeigen=-1635.0297320555774 (Hartree) NormRD= 0.0000001185529 SCF= 20 Eeigen=-1635.0399762470640 (Hartree) NormRD= 0.0000000339446 SCF= 21 Eeigen=-1635.0344952924706 (Hartree) NormRD= 0.0000000097126 SCF= 22 Eeigen=-1635.0374273111033 (Hartree) NormRD= 0.0000000027801 SCF= 23 Eeigen=-1635.0358587191417 (Hartree) NormRD= 0.0000000007956 SCF= 24 Eeigen=-1635.0366978533682 (Hartree) NormRD= 0.0000000002277 SCF= 25 Eeigen=-1635.0363407046739 (Hartree) NormRD= 0.0000000000111 SCF= 26 Eeigen=-1635.0363586874405 (Hartree) NormRD= 0.0000000000058 SCF= 27 Eeigen=-1635.0363588321877 (Hartree) NormRD= 0.0000000000058 SCF= 28 Eeigen=-1635.0363589342903 (Hartree) NormRD= 0.0000000000057 SCF= 29 Eeigen=-1635.0363590361708 (Hartree) NormRD= 0.0000000000057 SCF= 30 Eeigen=-1635.0363591378273 (Hartree) NormRD= 0.0000000000057 SCF= 31 Eeigen=-1635.0363592392594 (Hartree) NormRD= 0.0000000000057 SCF= 32 Eeigen=-1635.0363593404716 (Hartree) NormRD= 0.0000000000056 SCF= 33 Eeigen=-1635.0363594414596 (Hartree) NormRD= 0.0000000000056 SCF= 34 Eeigen=-1635.0363595422264 (Hartree) NormRD= 0.0000000000056 SCF= 35 Eeigen=-1635.0363596427728 (Hartree) NormRD= 0.0000000000056 SCF= 36 Eeigen=-1635.0363597430942 (Hartree) NormRD= 0.0000000000055 SCF= 37 Eeigen=-1635.0363598432032 (Hartree) NormRD= 0.0000000000055 SCF= 38 Eeigen=-1635.0363599430912 (Hartree) NormRD= 0.0000000000055 SCF= 39 Eeigen=-1635.0363600427604 (Hartree) NormRD= 0.0000000000055 SCF= 40 Eeigen=-1635.0363601422066 (Hartree) NormRD= 0.0000000000055 SCF= 41 Eeigen=-1635.0363602414363 (Hartree) NormRD= 0.0000000000054 SCF= 42 Eeigen=-1635.0363603404485 (Hartree) NormRD= 0.0000000000054 SCF= 43 Eeigen=-1635.0363604392458 (Hartree) NormRD= 0.0000000000054 SCF= 44 Eeigen=-1635.0363605378243 (Hartree) NormRD= 0.0000000000054 SCF= 45 Eeigen=-1635.0363606361891 (Hartree) NormRD= 0.0000000000053 SCF= 46 Eeigen=-1635.0363607343365 (Hartree) NormRD= 0.0000000000053 SCF= 47 Eeigen=-1635.0363608322691 (Hartree) NormRD= 0.0000000000053 SCF= 48 Eeigen=-1635.0363609299877 (Hartree) NormRD= 0.0000000000053 SCF= 49 Eeigen=-1635.0363610274931 (Hartree) NormRD= 0.0000000000052 SCF= 50 Eeigen=-1635.0363611247808 (Hartree) NormRD= 0.0000000000052 SCF= 51 Eeigen=-1635.0363612218578 (Hartree) NormRD= 0.0000000000052 SCF= 52 Eeigen=-1635.0363613187189 (Hartree) NormRD= 0.0000000000052 SCF= 53 Eeigen=-1635.0363614153689 (Hartree) NormRD= 0.0000000000051 SCF= 54 Eeigen=-1635.0363615118079 (Hartree) NormRD= 0.0000000000051 SCF= 55 Eeigen=-1635.0363616080376 (Hartree) NormRD= 0.0000000000051 SCF= 56 Eeigen=-1635.0363617040528 (Hartree) NormRD= 0.0000000000051 SCF= 57 Eeigen=-1635.0363617998601 (Hartree) NormRD= 0.0000000000051 SCF= 58 Eeigen=-1635.0363618954532 (Hartree) NormRD= 0.0000000000050 SCF= 59 Eeigen=-1635.0363619908414 (Hartree) NormRD= 0.0000000000050 SCF= 60 Eeigen=-1635.0363620860182 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -518.8011452333233 -518.8011452333233 n= 2 l= 0 -68.2919295676985 -68.2919295676985 n= 2 l= 1 -59.8011852073190 -61.7724839541338 n= 3 l= 0 -9.6412284922153 -9.6412284922153 n= 3 l= 1 -7.0477923218609 -7.3383884178153 n= 3 l= 2 -2.9673765111789 -3.0151327041145 n= 4 l= 0 -0.8486647221932 -0.8486647221932 n= 4 l= 1 -0.3344642110896 -0.3583125473451 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1635.0363620860182 Ekin = 2866.0715818585868 EHart = 1184.0719328479756 Exc = -93.2537679468179 Eec = -6745.6870714790193 Etot = Ekin + EHart + Exc + Eec Etot = -2788.7973247192749 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 0.0834322733 0.0834322733 L=0, dif of log deris for semi local = 11.8402021660 11.8402021660 L=1, dif of log deris for all electrons = 0.0470835197 0.0322175547 L=1, dif of log deris for semi local = 0.1542475681 0.1045317922 L=2, dif of log deris for all electrons = 0.0176316762 0.0884404153 L=2, dif of log deris for semi local = 0.0151214993 0.0725724530 L=3, dif of log deris for all electrons = 11.4573852191 10.8459545614 L=3, dif of log deris for semi local = 0.0034688055 0.0005406258 *********************************************************** ** Core electron densities for PCC ** ***********************************************************