*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ta_CA19 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ta_CA19 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 73 max.occupied.N 6 total.electron 73.0 valence.electron 13.0 # # parameters for solving 1D-differential equations # grid.xmin -10.0 # 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 1000 # 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-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 1.80 # default=smallest_cutoff_vps local.origin.ratio 2.21 # 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 0.6 # 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 50.000 # default=20.000 (Hartree) num.of.partition 4000 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 2.0 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-11933.0872722171080 (Hartree) NormRD=165964.9390951964306 SCF= 2 Eeigen=-10559.2573363607662 (Hartree) NormRD=154618.6880961408315 SCF= 3 Eeigen=-10554.8411109974786 (Hartree) NormRD=149827.4094173646008 SCF= 4 Eeigen=-10869.3241834650580 (Hartree) NormRD=38584.5293314172377 SCF= 5 Eeigen=-9699.2055104959436 (Hartree) NormRD=8288.5803193905685 SCF= 6 Eeigen=-9673.0564816063397 (Hartree) NormRD=1950.9162834199985 SCF= 7 Eeigen=-9639.5813892902061 (Hartree) NormRD=466.8382011756653 SCF= 8 Eeigen=-9637.2172130455310 (Hartree) NormRD=112.9435703607016 SCF= 9 Eeigen=-9632.3346729651075 (Hartree) NormRD= 27.4853015891619 SCF= 10 Eeigen=-9633.9815058081822 (Hartree) NormRD= 6.7305730766322 SCF= 11 Eeigen=-9632.8127123116901 (Hartree) NormRD= 1.6500424383908 SCF= 12 Eeigen=-9633.2699361084397 (Hartree) NormRD= 0.4064143437739 SCF= 13 Eeigen=-9632.8456167852892 (Hartree) NormRD= 0.0999348139510 SCF= 14 Eeigen=-9632.9663813549232 (Hartree) NormRD= 0.0246812054263 SCF= 15 Eeigen=-9632.8271799077993 (Hartree) NormRD= 0.0060717039192 SCF= 16 Eeigen=-9632.8638382352910 (Hartree) NormRD= 0.0015014899667 SCF= 17 Eeigen=-9632.8207077285861 (Hartree) NormRD= 0.0003690586479 SCF= 18 Eeigen=-9632.8327609862536 (Hartree) NormRD= 0.0000913439720 SCF= 19 Eeigen=-9632.8197328453371 (Hartree) NormRD= 0.0000224169933 SCF= 20 Eeigen=-9632.8237981987768 (Hartree) NormRD= 0.0000055535381 SCF= 21 Eeigen=-9632.8198994618597 (Hartree) NormRD= 0.0000013601599 SCF= 22 Eeigen=-9632.8212683650072 (Hartree) NormRD= 0.0000003374093 SCF= 23 Eeigen=-9632.8201024324244 (Hartree) NormRD= 0.0000000824365 SCF= 24 Eeigen=-9632.8205584068855 (Hartree) NormRD= 0.0000000204891 SCF= 25 Eeigen=-9632.8202083475790 (Hartree) NormRD= 0.0000000049914 SCF= 26 Eeigen=-9632.8203583250761 (Hartree) NormRD= 0.0000000012440 SCF= 27 Eeigen=-9632.8202526097048 (Hartree) NormRD= 0.0000000003020 SCF= 28 Eeigen=-9632.8203014561004 (Hartree) NormRD= 0.0000000000756 SCF= 29 Eeigen=-9632.8202917551716 (Hartree) NormRD= 0.0000000000540 SCF= 30 Eeigen=-9632.8202913520945 (Hartree) NormRD= 0.0000000000527 SCF= 31 Eeigen=-9632.8202913179357 (Hartree) NormRD= 0.0000000000526 SCF= 32 Eeigen=-9632.8202912838606 (Hartree) NormRD= 0.0000000000525 SCF= 33 Eeigen=-9632.8202912499128 (Hartree) NormRD= 0.0000000000524 SCF= 34 Eeigen=-9632.8202912160468 (Hartree) NormRD= 0.0000000000523 SCF= 35 Eeigen=-9632.8202911822755 (Hartree) NormRD= 0.0000000000522 SCF= 36 Eeigen=-9632.8202911486078 (Hartree) NormRD= 0.0000000000521 SCF= 37 Eeigen=-9632.8202911150602 (Hartree) NormRD= 0.0000000000520 SCF= 38 Eeigen=-9632.8202910815817 (Hartree) NormRD= 0.0000000000519 SCF= 39 Eeigen=-9632.8202910482269 (Hartree) NormRD= 0.0000000000517 SCF= 40 Eeigen=-9632.8202910149466 (Hartree) NormRD= 0.0000000000516 SCF= 41 Eeigen=-9632.8202909817501 (Hartree) NormRD= 0.0000000000515 SCF= 42 Eeigen=-9632.8202909486772 (Hartree) NormRD= 0.0000000000514 SCF= 43 Eeigen=-9632.8202909156971 (Hartree) NormRD= 0.0000000000513 SCF= 44 Eeigen=-9632.8202908827916 (Hartree) NormRD= 0.0000000000512 SCF= 45 Eeigen=-9632.8202908500098 (Hartree) NormRD= 0.0000000000511 SCF= 46 Eeigen=-9632.8202908173153 (Hartree) NormRD= 0.0000000000510 SCF= 47 Eeigen=-9632.8202907847080 (Hartree) NormRD= 0.0000000000509 SCF= 48 Eeigen=-9632.8202907521882 (Hartree) NormRD= 0.0000000000508 SCF= 49 Eeigen=-9632.8202907197665 (Hartree) NormRD= 0.0000000000507 SCF= 50 Eeigen=-9632.8202906874340 (Hartree) NormRD= 0.0000000000506 SCF= 51 Eeigen=-9632.8202906552269 (Hartree) NormRD= 0.0000000000505 SCF= 52 Eeigen=-9632.8202906230781 (Hartree) NormRD= 0.0000000000504 SCF= 53 Eeigen=-9632.8202905910312 (Hartree) NormRD= 0.0000000000503 SCF= 54 Eeigen=-9632.8202905590751 (Hartree) NormRD= 0.0000000000502 SCF= 55 Eeigen=-9632.8202905272228 (Hartree) NormRD= 0.0000000000501 SCF= 56 Eeigen=-9632.8202904954542 (Hartree) NormRD= 0.0000000000500 SCF= 57 Eeigen=-9632.8202904637765 (Hartree) NormRD= 0.0000000000499 SCF= 58 Eeigen=-9632.8202904321915 (Hartree) NormRD= 0.0000000000498 SCF= 59 Eeigen=-9632.8202904007139 (Hartree) NormRD= 0.0000000000497 SCF= 60 Eeigen=-9632.8202903693109 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -2466.7903395592357 -2466.7903395592357 n= 2 l= 0 -423.1144591200264 -423.1144591200264 n= 2 l= 1 -357.7977320193320 -404.2537019113172 n= 3 l= 0 -96.8349957868491 -96.8349957868491 n= 3 l= 1 -78.4989406457302 -88.4919500267585 n= 3 l= 2 -62.2478601751636 -64.4213652684345 n= 4 l= 0 -19.6951452783061 -19.6951452783061 n= 4 l= 1 -13.9592981044854 -16.2671616047657 n= 4 l= 2 -7.9089905050643 -8.3317596079042 n= 4 l= 3 -0.8483736305675 -0.9203560777716 n= 5 l= 0 -2.6635561481640 -2.6635561481640 n= 5 l= 1 -1.3489331106812 -1.6706637421387 n= 5 l= 2 -0.1276591538418 -0.1487912183503 n= 6 l= 0 -0.2062468945136 -0.2062468945136 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -9632.8202903693109 Ekin = 17731.6258381912776 EHart = 6145.6477940419672 Exc = -309.8644081622774 Eec = -39244.4240820425621 Etot = Ekin + EHart + Exc + Eec Etot = -15677.0148579715951 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 9.7957006773 9.7957006773 L=0, dif of log deris for semi local = 1409.4228621319 1409.4228621319 L=1, dif of log deris for all electrons = 205.7649045622 53.2912387835 L=1, dif of log deris for semi local = 3476.4508235085 114373.1716768891 L=2, dif of log deris for all electrons = 676.1064761468 2.8251005923 L=2, dif of log deris for semi local = 302.7526570860 2.0984832274 *********************************************************** ** Core electron densities for PCC ** ***********************************************************