*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name La12.0 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile La12.0 # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 57 max.occupied.N 6 total.electron 57.0 valence.electron 11.0 # # 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 0.700 # 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 6 Blochl.projector.num 4 # 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 6.00 # 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 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 1.0 # default=1.0 pcc.ratio.origin 10.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 12.0 # 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 3000 # 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=-5717.6973639400139 (Hartree) NormRD=49850.7592527705492 SCF= 2 Eeigen=-5719.7582699507038 (Hartree) NormRD=49798.0504502906188 SCF= 3 Eeigen=-5948.4003927559015 (Hartree) NormRD=3371.1467648478988 SCF= 4 Eeigen=-5462.9674594777007 (Hartree) NormRD=577.9629116487517 SCF= 5 Eeigen=-5426.8291322870546 (Hartree) NormRD=311.5974250355437 SCF= 6 Eeigen=-5252.5327016116853 (Hartree) NormRD= 8.7947103853445 SCF= 7 Eeigen=-5295.2483465529967 (Hartree) NormRD= 1.0118589573894 SCF= 8 Eeigen=-5247.4175624699237 (Hartree) NormRD= 0.2093482740013 SCF= 9 Eeigen=-5282.9887221793333 (Hartree) NormRD= 0.1172780824303 SCF= 10 Eeigen=-5251.5593935705010 (Hartree) NormRD= 0.0940240209964 SCF= 11 Eeigen=-5281.1657640566009 (Hartree) NormRD= 0.0881236657601 SCF= 12 Eeigen=-5252.1630682205923 (Hartree) NormRD= 0.0855085481380 SCF= 13 Eeigen=-5280.8953392081494 (Hartree) NormRD= 0.0847211578527 SCF= 14 Eeigen=-5252.2514365140878 (Hartree) NormRD= 0.0843470696651 SCF= 15 Eeigen=-5280.8554685340614 (Hartree) NormRD= 0.0842313703176 SCF= 16 Eeigen=-5252.2644229919842 (Hartree) NormRD= 0.0841770301247 SCF= 17 Eeigen=-5280.8496002741667 (Hartree) NormRD= 0.0841597858605 SCF= 18 Eeigen=-5252.2663364845503 (Hartree) NormRD= 0.0841518778588 SCF= 19 Eeigen=-5280.8487356136266 (Hartree) NormRD= 0.0841493001237 SCF= 20 Eeigen=-5252.2666194739631 (Hartree) NormRD= 0.0841481425738 SCF= 21 Eeigen=-5280.8486076358304 (Hartree) NormRD= 0.0841477579331 SCF= 22 Eeigen=-5252.2666612518096 (Hartree) NormRD= 0.0841475887470 SCF= 23 Eeigen=-5280.8485887647994 (Hartree) NormRD= 0.0841475306289 SCF= 24 Eeigen=-5252.2666675936653 (Hartree) NormRD= 0.0841475047203 SCF= 25 Eeigen=-5280.8485858541744 (Hartree) NormRD= 0.0841474969453 SCF= 26 Eeigen=-5252.2666683460893 (Hartree) NormRD= 0.0841474940701 SCF= 27 Eeigen=-5280.8485855247236 (Hartree) NormRD= 0.0841474949185 SCF= 28 Eeigen=-5266.5342624506320 (Hartree) NormRD= 0.0056611741555 SCF= 29 Eeigen=-5261.9378600164528 (Hartree) NormRD= 0.0016497737061 SCF= 30 Eeigen=-5260.5104185812997 (Hartree) NormRD= 0.0004165156986 SCF= 31 Eeigen=-5260.7144582346436 (Hartree) NormRD= 0.0000245663031 SCF= 32 Eeigen=-5260.5516071313641 (Hartree) NormRD= 0.0000038009154 SCF= 33 Eeigen=-5260.6241064946571 (Hartree) NormRD= 0.0000004280117 SCF= 34 Eeigen=-5260.5891440197001 (Hartree) NormRD= 0.0000001153729 SCF= 35 Eeigen=-5260.6096681116396 (Hartree) NormRD= 0.0000000230357 SCF= 36 Eeigen=-5260.6002285611548 (Hartree) NormRD= 0.0000000066805 SCF= 37 Eeigen=-5260.6057128558268 (Hartree) NormRD= 0.0000000016311 SCF= 38 Eeigen=-5260.6031050233378 (Hartree) NormRD= 0.0000000004615 SCF= 39 Eeigen=-5260.6045673117078 (Hartree) NormRD= 0.0000000001202 SCF= 40 Eeigen=-5260.6042348920746 (Hartree) NormRD= 0.0000000000108 SCF= 41 Eeigen=-5260.6042234690703 (Hartree) NormRD= 0.0000000000091 SCF= 42 Eeigen=-5260.6042232006193 (Hartree) NormRD= 0.0000000000090 SCF= 43 Eeigen=-5260.6042229327531 (Hartree) NormRD= 0.0000000000090 SCF= 44 Eeigen=-5260.6042226654636 (Hartree) NormRD= 0.0000000000089 SCF= 45 Eeigen=-5260.6042223988406 (Hartree) NormRD= 0.0000000000089 SCF= 46 Eeigen=-5260.6042221327762 (Hartree) NormRD= 0.0000000000089 SCF= 47 Eeigen=-5260.6042218673110 (Hartree) NormRD= 0.0000000000088 SCF= 48 Eeigen=-5260.6042216024725 (Hartree) NormRD= 0.0000000000088 SCF= 49 Eeigen=-5260.6042213382580 (Hartree) NormRD= 0.0000000000088 SCF= 50 Eeigen=-5260.6042210746018 (Hartree) NormRD= 0.0000000000087 SCF= 51 Eeigen=-5260.6042208115059 (Hartree) NormRD= 0.0000000000087 SCF= 52 Eeigen=-5260.6042205490885 (Hartree) NormRD= 0.0000000000086 SCF= 53 Eeigen=-5260.6042202871868 (Hartree) NormRD= 0.0000000000086 SCF= 54 Eeigen=-5260.6042200258726 (Hartree) NormRD= 0.0000000000086 SCF= 55 Eeigen=-5260.6042197652005 (Hartree) NormRD= 0.0000000000085 SCF= 56 Eeigen=-5260.6042195051032 (Hartree) NormRD= 0.0000000000085 SCF= 57 Eeigen=-5260.6042192456052 (Hartree) NormRD= 0.0000000000085 SCF= 58 Eeigen=-5260.6042189866785 (Hartree) NormRD= 0.0000000000084 SCF= 59 Eeigen=-5260.6042187283410 (Hartree) NormRD= 0.0000000000084 SCF= 60 Eeigen=-5260.6042184706166 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -1421.9942085266930 n= 2 l= 0 -226.2268921361896 n= 2 l= 1 -202.8317296344532 n= 3 l= 0 -48.2426046894974 n= 3 l= 1 -40.7618827483351 n= 3 l= 2 -29.9853534339613 n= 4 l= 0 -9.6087312914703 n= 4 l= 1 -7.1777813740480 n= 4 l= 2 -3.6549687271709 n= 4 l= 3 -0.0362775190040 n= 5 l= 0 -1.3378429997388 n= 5 l= 1 -0.7469528110624 n= 5 l= 2 -0.0763877635874 n= 6 l= 0 -0.1172210944226 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -5260.6042184706166 Ekin = 9030.5969430678633 EHart = 3291.3734393196873 Exc = -202.1745064458025 Eec = -20611.2751502990213 Etot = Ekin + EHart + Exc + Eec Etot = -8491.4792743572743 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -1.33785234294228 l mu 0 1 -0.11890912704365 l mu 0 2 -0.11606823654313 l mu 0 3 0.08973869587090 l mu 0 4 0.39224734716203 l mu 0 5 0.78442118931966 l mu 0 6 1.25952280758564 l mu 0 7 1.81240464162095 l mu 0 8 2.43814842838747 l mu 0 9 3.13201506694250 l mu 0 10 3.88947043560502 l mu 0 11 4.70749240741249 l mu 0 12 5.58639456626131 l mu 0 13 6.52980538761961 l mu 0 14 7.54224133816260 l mu 1 0 -0.74695822900097 l mu 1 1 -0.26388357897858 l mu 1 2 -0.05607779667225 l mu 1 3 0.16779447781031 l mu 1 4 0.48668370062707 l mu 1 5 0.89365428560709 l mu 1 6 1.38274634072896 l mu 1 7 1.94992000696186 l mu 1 8 2.59167628767529 l mu 1 9 3.30523051084272 l mu 1 10 4.08846236338888 l mu 1 11 4.93995911267865 l mu 1 12 5.85939183974391 l mu 1 13 6.84744555108561 l mu 1 14 7.90516549186816 l mu 2 0 -0.07638456828652 l mu 2 1 -0.11202800109645 l mu 2 2 0.05961993637049 l mu 2 3 0.32007537557464 l mu 2 4 0.66449510377552 l mu 2 5 1.08929017044021 l mu 2 6 1.59078989221489 l mu 2 7 2.16638383592031 l mu 2 8 2.81463470955883 l mu 2 9 3.53542740504307 l mu 2 10 4.32965394849913 l mu 2 11 5.19796551724902 l mu 2 12 6.14012926900395 l mu 2 13 7.15522868042051 l mu 2 14 8.24211697417122 l mu 3 0 -0.03627576732821 l mu 3 1 -0.06271807211433 l mu 3 2 0.07257022990764 l mu 3 3 0.28964772269624 l mu 3 4 0.58915401479727 l mu 3 5 0.97537552855242 l mu 3 6 1.44534768436393 l mu 3 7 1.99707276353530 l mu 3 8 2.62895024675567 l mu 3 9 3.33950767425774 l mu 3 10 4.12690956488438 l mu 3 11 4.98892639019993 l mu 3 12 5.92344575369442 l mu 3 13 6.92888667680783 l mu 3 14 8.00452563810912 l mu 4 0 0.04670903100513 l mu 4 1 0.23052615816007 l mu 4 2 0.50099523127054 l mu 4 3 0.85319772224177 l mu 4 4 1.28781074300358 l mu 4 5 1.80165341335037 l mu 4 6 2.38373195058517 l mu 4 7 3.01959819541675 l mu 4 8 3.70469115204390 l mu 4 9 4.45526574140836 l mu 4 10 5.28813303814578 l mu 4 11 6.20292061227090 l mu 4 12 7.19220371120973 l mu 4 13 8.25254530048676 l mu 4 14 9.38530844328983 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15