*************************************************** Input file *************************************************** *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Sm12.0_OC Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Sm12.0_OC # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 62 max.occupied.N 6 total.electron 62.0 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 0.010 # default=0.001 scf.Max.Mixing.Weight 0.900 # 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 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 1.70 # 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 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 0.9 # default=1.0 pcc.ratio.origin 8.0 # 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=-7050.2808927996803 (Hartree) NormRD=72142.5904265692661 SCF= 2 Eeigen=-7014.1479905161259 (Hartree) NormRD=71483.6838645753742 SCF= 3 Eeigen=-7458.1792922565674 (Hartree) NormRD=1970.0821027905026 SCF= 4 Eeigen=-6311.6195808058974 (Hartree) NormRD=2182.5458681868195 SCF= 5 Eeigen=-6216.4310238730413 (Hartree) NormRD=274.3836502843473 SCF= 6 Eeigen=-6469.7579829317256 (Hartree) NormRD= 58.4059121445294 SCF= 7 Eeigen=-6448.2260135413426 (Hartree) NormRD= 8.0577645271440 SCF= 8 Eeigen=-6479.2817734611508 (Hartree) NormRD= 1.0339248336865 SCF= 9 Eeigen=-6435.2261307080707 (Hartree) NormRD= 0.4481783305748 SCF= 10 Eeigen=-6496.9818091012430 (Hartree) NormRD= 0.9414002140531 SCF= 11 Eeigen=-6469.2563505233793 (Hartree) NormRD= 0.0713375685340 SCF= 12 Eeigen=-6460.2156236887758 (Hartree) NormRD= 0.0018362782768 SCF= 13 Eeigen=-6458.4736125898980 (Hartree) NormRD= 0.0001603985878 SCF= 14 Eeigen=-6458.2327119262372 (Hartree) NormRD= 0.0000652346488 SCF= 15 Eeigen=-6458.2560315813125 (Hartree) NormRD= 0.0000040470934 SCF= 16 Eeigen=-6458.2901582925333 (Hartree) NormRD= 0.0000003703601 SCF= 17 Eeigen=-6458.2792672559362 (Hartree) NormRD= 0.0000000675661 SCF= 18 Eeigen=-6458.2950044080380 (Hartree) NormRD= 0.0000000539569 SCF= 19 Eeigen=-6458.2747559740828 (Hartree) NormRD= 0.0000001052836 SCF= 20 Eeigen=-6458.2844111769873 (Hartree) NormRD= 0.0000000037054 SCF= 21 Eeigen=-6458.2862865392162 (Hartree) NormRD= 0.0000000000967 SCF= 22 Eeigen=-6458.2865943443849 (Hartree) NormRD= 0.0000000000031 SCF= 23 Eeigen=-6458.2865986551869 (Hartree) NormRD= 0.0000000000027 SCF= 24 Eeigen=-6458.2865999196893 (Hartree) NormRD= 0.0000000000026 SCF= 25 Eeigen=-6458.2866011527103 (Hartree) NormRD= 0.0000000000025 SCF= 26 Eeigen=-6458.2866023550650 (Hartree) NormRD= 0.0000000000024 SCF= 27 Eeigen=-6458.2866035276111 (Hartree) NormRD= 0.0000000000023 SCF= 28 Eeigen=-6458.2866046709441 (Hartree) NormRD= 0.0000000000023 SCF= 29 Eeigen=-6458.2866057859674 (Hartree) NormRD= 0.0000000000022 SCF= 30 Eeigen=-6458.2866068734093 (Hartree) NormRD= 0.0000000000021 SCF= 31 Eeigen=-6458.2866079339065 (Hartree) NormRD= 0.0000000000020 SCF= 32 Eeigen=-6458.2866089682557 (Hartree) NormRD= 0.0000000000020 SCF= 33 Eeigen=-6458.2866099770663 (Hartree) NormRD= 0.0000000000019 SCF= 34 Eeigen=-6458.2866109610150 (Hartree) NormRD= 0.0000000000018 SCF= 35 Eeigen=-6458.2866119208584 (Hartree) NormRD= 0.0000000000018 SCF= 36 Eeigen=-6458.2866128570940 (Hartree) NormRD= 0.0000000000017 SCF= 37 Eeigen=-6458.2866137702704 (Hartree) NormRD= 0.0000000000016 SCF= 38 Eeigen=-6458.2866146610440 (Hartree) NormRD= 0.0000000000016 SCF= 39 Eeigen=-6458.2866155300671 (Hartree) NormRD= 0.0000000000015 SCF= 40 Eeigen=-6458.2866163778872 (Hartree) NormRD= 0.0000000000015 SCF= 41 Eeigen=-6458.2866172050381 (Hartree) NormRD= 0.0000000000014 SCF= 42 Eeigen=-6458.2866180119872 (Hartree) NormRD= 0.0000000000014 SCF= 43 Eeigen=-6458.2866187992913 (Hartree) NormRD= 0.0000000000013 SCF= 44 Eeigen=-6458.2866195675915 (Hartree) NormRD= 0.0000000000013 SCF= 45 Eeigen=-6458.2866203170634 (Hartree) NormRD= 0.0000000000013 SCF= 46 Eeigen=-6458.2866210485045 (Hartree) NormRD= 0.0000000000012 SCF= 47 Eeigen=-6458.2866217622368 (Hartree) NormRD= 0.0000000000012 SCF= 48 Eeigen=-6458.2866224586951 (Hartree) NormRD= 0.0000000000011 SCF= 49 Eeigen=-6458.2866231384360 (Hartree) NormRD= 0.0000000000011 SCF= 50 Eeigen=-6458.2866238018469 (Hartree) NormRD= 0.0000000000011 SCF= 51 Eeigen=-6458.2866244492498 (Hartree) NormRD= 0.0000000000010 SCF= 52 Eeigen=-6458.2866250811358 (Hartree) NormRD= 0.0000000000010 SCF= 53 Eeigen=-6458.2866256979160 (Hartree) NormRD= 0.0000000000010 SCF= 54 Eeigen=-6458.2866262999296 (Hartree) NormRD= 0.0000000000009 SCF= 55 Eeigen=-6458.2866268875632 (Hartree) NormRD= 0.0000000000009 SCF= 56 Eeigen=-6458.2866274612361 (Hartree) NormRD= 0.0000000000009 SCF= 57 Eeigen=-6458.2866280213111 (Hartree) NormRD= 0.0000000000009 SCF= 58 Eeigen=-6458.2866285680693 (Hartree) NormRD= 0.0000000000008 SCF= 59 Eeigen=-6458.2866291018390 (Hartree) NormRD= 0.0000000000008 SCF= 60 Eeigen=-6458.2866296229840 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -1713.0711136101927 n= 2 l= 0 -280.1249569632872 n= 2 l= 1 -250.0236733940894 n= 3 l= 0 -61.5993645593521 n= 3 l= 1 -52.1781558916347 n= 3 l= 2 -39.3821608493795 n= 4 l= 0 -12.4443973755690 n= 4 l= 1 -9.3401586442292 n= 4 l= 2 -4.9731659754427 n= 4 l= 3 -0.2927016055427 n= 5 l= 0 -1.7129468052584 n= 5 l= 1 -0.9535651032872 n= 5 l= 2 -0.0996822397921 n= 6 l= 0 -0.1456471402462 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -6458.2866296229840 Ekin = 11217.3144552786634 EHart = 4036.3351898025148 Exc = -233.5118215233456 Eec = -25444.8248707063321 Etot = Ekin + EHart + Exc + Eec Etot = -10424.6870471484981 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -1.71296426422439 l mu 0 1 -0.14726529969478 l mu 0 2 -0.13124867915441 l mu 0 3 0.06645137579732 l mu 0 4 0.35693942167546 l mu 0 5 0.73972056676703 l mu 0 6 1.20796764900465 l mu 0 7 1.75772078112748 l mu 0 8 2.38556730733501 l mu 0 9 3.08837387408302 l mu 0 10 3.86315150532382 l mu 0 11 4.70672882009822 l mu 0 12 5.61576370039825 l mu 0 13 6.58728409697318 l mu 0 14 7.61959021643796 l mu 1 0 -0.95357372595972 l mu 1 1 -0.29674077893185 l mu 1 2 -0.06996478500418 l mu 1 3 0.14415228730581 l mu 1 4 0.45183571864686 l mu 1 5 0.84879560838290 l mu 1 6 1.32914104795441 l mu 1 7 1.88927836084860 l mu 1 8 2.52620027256524 l mu 1 9 3.23713399550037 l mu 1 10 4.01980848850694 l mu 1 11 4.87249956033602 l mu 1 12 5.79403304200093 l mu 1 13 6.78392544684470 l mu 1 14 7.84245646491417 l mu 2 0 -0.09967565315373 l mu 2 1 -0.11990280546074 l mu 2 2 0.04544141709794 l mu 2 3 0.29644682539430 l mu 2 4 0.63329928817596 l mu 2 5 1.05137539613102 l mu 2 6 1.54742632269166 l mu 2 7 2.11874405308009 l mu 2 8 2.76344656332297 l mu 2 9 3.48024184136837 l mu 2 10 4.26874150749418 l mu 2 11 5.12956180636470 l mu 2 12 6.06368709900833 l mu 2 13 7.07171820404333 l mu 2 14 8.15356493739426 l mu 3 0 -0.05558783269747 l mu 3 1 0.07734634163103 l mu 3 2 0.29277127250438 l mu 3 3 0.58310269781851 l mu 3 4 0.94837374133963 l mu 3 5 1.38311254096239 l mu 3 6 1.88553439057676 l mu 3 7 2.46219314214551 l mu 3 8 3.12134899146645 l mu 3 9 3.86506631944074 l mu 3 10 4.68912032413757 l mu 3 11 5.58726771511266 l mu 3 12 6.55520767194164 l mu 3 13 7.59269280602478 l mu 3 14 8.70236244422128 l mu 4 0 0.05295002289808 l mu 4 1 0.23598418823442 l mu 4 2 0.49894137816633 l mu 4 3 0.84037936750803 l mu 4 4 1.25650159627364 l mu 4 5 1.74741354950526 l mu 4 6 2.31061752488859 l mu 4 7 2.94316478488319 l mu 4 8 3.64472895645019 l mu 4 9 4.41856824095107 l mu 4 10 5.26878424347891 l mu 4 11 6.19690538516798 l mu 4 12 7.20173319322964 l mu 4 13 8.28134573513962 l mu 4 14 9.43458355118801 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15