*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Fe6.0_2p_CH Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Fe6.0_2p_CH # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 26 max.occupied.N 4 total.electron 26.0 valence.electron 22.0 # # 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 0.400 # 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 6 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 0.70 # default=smalleset_cutoff_vps local.origin.ratio 4.70 # 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 90 # 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 0.10 # default=1.0 pcc.ratio.origin 8.00 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 6.0 # 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 55.000 # default=20.000 (Hartree) num.of.partition 2000 # default=300 matching.point.ratio 0.66 # default=0.67 PAO.potential.charge 1.5 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-897.4306846521201 (Hartree) NormRD=1823.8028508350708 SCF= 2 Eeigen=-897.5630652410784 (Hartree) NormRD=1817.9574885765664 SCF= 3 Eeigen=-879.1551777617740 (Hartree) NormRD=855.3072220969246 SCF= 4 Eeigen=-809.2087264906739 (Hartree) NormRD=264.1064124208436 SCF= 5 Eeigen=-769.4861215712084 (Hartree) NormRD= 97.7775855290555 SCF= 6 Eeigen=-750.2494607414495 (Hartree) NormRD= 28.7724165234545 SCF= 7 Eeigen=-744.0057910329652 (Hartree) NormRD= 9.8939445964908 SCF= 8 Eeigen=-741.5308930240928 (Hartree) NormRD= 3.4192265382122 SCF= 9 Eeigen=-740.0868427679060 (Hartree) NormRD= 1.1895258343389 SCF= 10 Eeigen=-739.2460979073898 (Hartree) NormRD= 0.4157590168954 SCF= 11 Eeigen=-738.7471298660945 (Hartree) NormRD= 0.1457667963645 SCF= 12 Eeigen=-738.4506669995200 (Hartree) NormRD= 0.0512066904826 SCF= 13 Eeigen=-738.2742983284319 (Hartree) NormRD= 0.0180096083736 SCF= 14 Eeigen=-738.1694803063276 (Hartree) NormRD= 0.0063382377717 SCF= 15 Eeigen=-738.1072490377550 (Hartree) NormRD= 0.0022313994362 SCF= 16 Eeigen=-738.0703492142508 (Hartree) NormRD= 0.0007856758915 SCF= 17 Eeigen=-738.0484971620551 (Hartree) NormRD= 0.0002766402383 SCF= 18 Eeigen=-738.0355730301890 (Hartree) NormRD= 0.0000974013355 SCF= 19 Eeigen=-738.0279390737572 (Hartree) NormRD= 0.0000342908962 SCF= 20 Eeigen=-738.0234358130781 (Hartree) NormRD= 0.0000120712781 SCF= 21 Eeigen=-738.0207829365427 (Hartree) NormRD= 0.0000042490337 SCF= 22 Eeigen=-738.0192223179955 (Hartree) NormRD= 0.0000014955301 SCF= 23 Eeigen=-738.0183055982845 (Hartree) NormRD= 0.0000005263516 SCF= 24 Eeigen=-738.0177679478830 (Hartree) NormRD= 0.0000001852428 SCF= 25 Eeigen=-738.0174531382798 (Hartree) NormRD= 0.0000000651930 SCF= 26 Eeigen=-738.0172691423402 (Hartree) NormRD= 0.0000000229438 SCF= 27 Eeigen=-738.0171618118462 (Hartree) NormRD= 0.0000000080750 SCF= 28 Eeigen=-738.0170993307426 (Hartree) NormRD= 0.0000000028422 SCF= 29 Eeigen=-738.0170630430965 (Hartree) NormRD= 0.0000000010004 SCF= 30 Eeigen=-738.0170420206210 (Hartree) NormRD= 0.0000000003522 SCF= 31 Eeigen=-738.0170298762224 (Hartree) NormRD= 0.0000000001240 SCF= 32 Eeigen=-738.0170274131252 (Hartree) NormRD= 0.0000000000910 SCF= 33 Eeigen=-738.0170271535294 (Hartree) NormRD= 0.0000000000878 SCF= 34 Eeigen=-738.0170271303268 (Hartree) NormRD= 0.0000000000875 SCF= 35 Eeigen=-738.0170271158164 (Hartree) NormRD= 0.0000000000874 SCF= 36 Eeigen=-738.0170271012471 (Hartree) NormRD= 0.0000000000872 SCF= 37 Eeigen=-738.0170270867283 (Hartree) NormRD= 0.0000000000870 SCF= 38 Eeigen=-738.0170270722089 (Hartree) NormRD= 0.0000000000868 SCF= 39 Eeigen=-738.0170270577236 (Hartree) NormRD= 0.0000000000867 SCF= 40 Eeigen=-738.0170270432376 (Hartree) NormRD= 0.0000000000865 SCF= 41 Eeigen=-738.0170270287773 (Hartree) NormRD= 0.0000000000863 SCF= 42 Eeigen=-738.0170270143586 (Hartree) NormRD= 0.0000000000861 SCF= 43 Eeigen=-738.0170269998998 (Hartree) NormRD= 0.0000000000860 SCF= 44 Eeigen=-738.0170269855051 (Hartree) NormRD= 0.0000000000858 SCF= 45 Eeigen=-738.0170269710777 (Hartree) NormRD= 0.0000000000856 SCF= 46 Eeigen=-738.0170269567176 (Hartree) NormRD= 0.0000000000854 SCF= 47 Eeigen=-738.0170269422958 (Hartree) NormRD= 0.0000000000853 SCF= 48 Eeigen=-738.0170269279399 (Hartree) NormRD= 0.0000000000851 SCF= 49 Eeigen=-738.0170269135857 (Hartree) NormRD= 0.0000000000849 SCF= 50 Eeigen=-738.0170268992828 (Hartree) NormRD= 0.0000000000847 SCF= 51 Eeigen=-738.0170268849685 (Hartree) NormRD= 0.0000000000846 SCF= 52 Eeigen=-738.0170268706649 (Hartree) NormRD= 0.0000000000844 SCF= 53 Eeigen=-738.0170268563601 (Hartree) NormRD= 0.0000000000842 SCF= 54 Eeigen=-738.0170268420982 (Hartree) NormRD= 0.0000000000841 SCF= 55 Eeigen=-738.0170268278830 (Hartree) NormRD= 0.0000000000839 SCF= 56 Eeigen=-738.0170268136311 (Hartree) NormRD= 0.0000000000837 SCF= 57 Eeigen=-738.0170267994118 (Hartree) NormRD= 0.0000000000835 SCF= 58 Eeigen=-738.0170267852473 (Hartree) NormRD= 0.0000000000834 SCF= 59 Eeigen=-738.0170267710747 (Hartree) NormRD= 0.0000000000832 SCF= 60 Eeigen=-738.0170267568959 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -258.5987379143036 n= 2 l= 0 -31.2029756252085 n= 2 l= 1 -27.0818012935428 n= 3 l= 0 -3.5047231560022 n= 3 l= 1 -2.2747888673452 n= 3 l= 2 -0.2927274562757 n= 4 l= 0 -0.1486607500763 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -738.0170267568959 Ekin = 1256.6701395179366 EHart = 521.6478898613225 Exc = -52.4380865819798 Eec = -2970.5475271068840 Etot = Ekin + EHart + Exc + Eec Etot = -1244.6675843096048 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -3.50478492367491 l mu 0 1 -0.15265978288566 l mu 0 2 -0.11595851414731 l mu 0 3 0.75611818438062 l mu 0 4 2.00871622853675 l mu 0 5 3.59804052494872 l mu 0 6 5.49609512636157 l mu 0 7 7.68139209485782 l mu 0 8 10.13894022424574 l mu 0 9 12.86511101927540 l mu 0 10 15.86917950303866 l mu 0 11 19.16586263384797 l mu 0 12 22.76486408253643 l mu 0 13 26.66693303710468 l mu 0 14 30.86672227457201 l mu 1 0 -27.08177109611611 l mu 1 1 -1.28187297335073 l mu 1 2 -0.48856894508367 l mu 1 3 0.17107531068829 l mu 1 4 1.15120287641475 l mu 1 5 2.50835682141259 l mu 1 6 4.21345970008289 l mu 1 7 6.25359483522855 l mu 1 8 8.61941849404628 l mu 1 9 11.30359079312743 l mu 1 10 14.29940040109126 l mu 1 11 17.60035180754294 l mu 1 12 21.20037657391803 l mu 1 13 25.09427403694146 l mu 1 14 29.27832224985206 l mu 2 0 -0.29271606902820 l mu 2 1 -0.25148256943569 l mu 2 2 0.33190244608102 l mu 2 3 1.26231418211166 l mu 2 4 2.54606109828697 l mu 2 5 4.16425117577676 l mu 2 6 6.10976129770475 l mu 2 7 8.37819110740355 l mu 2 8 10.96602612677057 l mu 2 9 13.86901285432732 l mu 2 10 17.08211660960514 l mu 2 11 20.59999789158628 l mu 2 12 24.41758171588309 l mu 2 13 28.53084817039732 l mu 2 14 32.93761926758944 l mu 3 0 0.09534967142319 l mu 3 1 0.71362851659688 l mu 3 2 1.62023961839398 l mu 3 3 2.83438070359640 l mu 3 4 4.37749334767197 l mu 3 5 6.25683911118306 l mu 3 6 8.46664240402077 l mu 3 7 10.99397784448801 l mu 3 8 13.82576844770454 l mu 3 9 16.95573192807685 l mu 3 10 20.38421326245555 l mu 3 11 24.11192955375362 l mu 3 12 28.13654920287112 l mu 3 13 32.45523863105832 l mu 3 14 37.06727836608285 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15