*************************************************** Input file *************************************************** *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Sm10.0_OC Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Sm10.0_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 10.0 # 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=-7050.2812636246390 (Hartree) NormRD=72143.6356264918286 SCF= 2 Eeigen=-7014.1541787699043 (Hartree) NormRD=71483.8123244581657 SCF= 3 Eeigen=-7458.1859033100063 (Hartree) NormRD=1971.9220182194877 SCF= 4 Eeigen=-6311.1161827185597 (Hartree) NormRD=2186.0732756703428 SCF= 5 Eeigen=-6221.5271384858006 (Hartree) NormRD=274.5584071406531 SCF= 6 Eeigen=-6471.1339669310919 (Hartree) NormRD= 58.4597140301264 SCF= 7 Eeigen=-6446.9539327524162 (Hartree) NormRD= 8.0424128732703 SCF= 8 Eeigen=-6468.3484800111064 (Hartree) NormRD= 0.7614225746632 SCF= 9 Eeigen=-6446.7772946313107 (Hartree) NormRD= 0.1072660068543 SCF= 10 Eeigen=-6474.6617466475254 (Hartree) NormRD= 0.2015863468163 SCF= 11 Eeigen=-6461.2692762356974 (Hartree) NormRD= 0.0079773750811 SCF= 12 Eeigen=-6458.3854879931569 (Hartree) NormRD= 0.0001602935476 SCF= 13 Eeigen=-6457.9792144046323 (Hartree) NormRD= 0.0000152405501 SCF= 14 Eeigen=-6457.9377936126957 (Hartree) NormRD= 0.0000057563053 SCF= 15 Eeigen=-6457.9484265839328 (Hartree) NormRD= 0.0000009058116 SCF= 16 Eeigen=-6457.9543379292263 (Hartree) NormRD= 0.0000000844003 SCF= 17 Eeigen=-6457.9539638422675 (Hartree) NormRD= 0.0000000041825 SCF= 18 Eeigen=-6457.9556827447677 (Hartree) NormRD= 0.0000000007179 SCF= 19 Eeigen=-6457.9538345447427 (Hartree) NormRD= 0.0000000009473 SCF= 20 Eeigen=-6457.9549979871208 (Hartree) NormRD= 0.0000000000019 SCF= 21 Eeigen=-6457.9549663875205 (Hartree) NormRD= 0.0000000000003 SCF= 22 Eeigen=-6457.9549664458627 (Hartree) NormRD= 0.0000000000003 SCF= 23 Eeigen=-6457.9549665038421 (Hartree) NormRD= 0.0000000000003 SCF= 24 Eeigen=-6457.9549665615295 (Hartree) NormRD= 0.0000000000003 SCF= 25 Eeigen=-6457.9549666190651 (Hartree) NormRD= 0.0000000000003 SCF= 26 Eeigen=-6457.9549666764269 (Hartree) NormRD= 0.0000000000003 SCF= 27 Eeigen=-6457.9549667335687 (Hartree) NormRD= 0.0000000000003 SCF= 28 Eeigen=-6457.9549667903912 (Hartree) NormRD= 0.0000000000003 SCF= 29 Eeigen=-6457.9549668471554 (Hartree) NormRD= 0.0000000000003 SCF= 30 Eeigen=-6457.9549669035632 (Hartree) NormRD= 0.0000000000002 SCF= 31 Eeigen=-6457.9549669597809 (Hartree) NormRD= 0.0000000000002 SCF= 32 Eeigen=-6457.9549670157558 (Hartree) NormRD= 0.0000000000002 SCF= 33 Eeigen=-6457.9549670715278 (Hartree) NormRD= 0.0000000000002 SCF= 34 Eeigen=-6457.9549671269933 (Hartree) NormRD= 0.0000000000002 SCF= 35 Eeigen=-6457.9549671822733 (Hartree) NormRD= 0.0000000000002 SCF= 36 Eeigen=-6457.9549672372341 (Hartree) NormRD= 0.0000000000002 SCF= 37 Eeigen=-6457.9549672920466 (Hartree) NormRD= 0.0000000000002 SCF= 38 Eeigen=-6457.9549673465226 (Hartree) NormRD= 0.0000000000002 SCF= 39 Eeigen=-6457.9549674007339 (Hartree) NormRD= 0.0000000000002 SCF= 40 Eeigen=-6457.9549674546679 (Hartree) NormRD= 0.0000000000002 SCF= 41 Eeigen=-6457.9549675083244 (Hartree) NormRD= 0.0000000000002 SCF= 42 Eeigen=-6457.9549675616827 (Hartree) NormRD= 0.0000000000002 SCF= 43 Eeigen=-6457.9549676147890 (Hartree) NormRD= 0.0000000000002 SCF= 44 Eeigen=-6457.9549676675906 (Hartree) NormRD= 0.0000000000002 SCF= 45 Eeigen=-6457.9549677201321 (Hartree) NormRD= 0.0000000000002 SCF= 46 Eeigen=-6457.9549677723953 (Hartree) NormRD= 0.0000000000002 SCF= 47 Eeigen=-6457.9549678243584 (Hartree) NormRD= 0.0000000000002 SCF= 48 Eeigen=-6457.9549678759631 (Hartree) NormRD= 0.0000000000002 SCF= 49 Eeigen=-6457.9549679273541 (Hartree) NormRD= 0.0000000000002 SCF= 50 Eeigen=-6457.9549679783831 (Hartree) NormRD= 0.0000000000002 SCF= 51 Eeigen=-6457.9549680291384 (Hartree) NormRD= 0.0000000000002 SCF= 52 Eeigen=-6457.9549680796881 (Hartree) NormRD= 0.0000000000002 SCF= 53 Eeigen=-6457.9549681298722 (Hartree) NormRD= 0.0000000000002 SCF= 54 Eeigen=-6457.9549681797398 (Hartree) NormRD= 0.0000000000002 SCF= 55 Eeigen=-6457.9549682293109 (Hartree) NormRD= 0.0000000000002 SCF= 56 Eeigen=-6457.9549682785791 (Hartree) NormRD= 0.0000000000002 SCF= 57 Eeigen=-6457.9549683275245 (Hartree) NormRD= 0.0000000000001 SCF= 58 Eeigen=-6457.9549683762161 (Hartree) NormRD= 0.0000000000001 SCF= 59 Eeigen=-6457.9549684245421 (Hartree) NormRD= 0.0000000000001 SCF= 60 Eeigen=-6457.9549684725935 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -1713.0721695917709 n= 2 l= 0 -280.1199493793276 n= 2 l= 1 -250.0179854117197 n= 3 l= 0 -61.5938487379450 n= 3 l= 1 -52.1725026847453 n= 3 l= 2 -39.3764899912263 n= 4 l= 0 -12.4387748669806 n= 4 l= 1 -9.3345015469151 n= 4 l= 2 -4.9675037958990 n= 4 l= 3 -0.2870684367470 n= 5 l= 0 -1.7073231571977 n= 5 l= 1 -0.9480270069589 n= 5 l= 2 -0.0948886905665 n= 6 l= 0 -0.1412841792812 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -6457.9549684725935 Ekin = 11217.3714439753403 EHart = 4036.6825416683823 Exc = -233.5342413414230 Eec = -25445.2176259523294 Etot = Ekin + EHart + Exc + Eec Etot = -10424.6978816500305 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -1.70734203420160 l mu 0 1 -0.14292787720556 l mu 0 2 -0.10465112444633 l mu 0 3 0.20244452661793 l mu 0 4 0.65353261112522 l mu 0 5 1.23316410056902 l mu 0 6 1.93312721475121 l mu 0 7 2.74619561829717 l mu 0 8 3.66574640819836 l mu 0 9 4.68515853475072 l mu 0 10 5.79741188072551 l mu 0 11 6.99657933841602 l mu 0 12 8.28050166834851 l mu 0 13 9.65233718825953 l mu 0 14 11.11882087848118 l mu 1 0 -0.94803615511242 l mu 1 1 -0.29288799650602 l mu 1 2 -0.02117342029235 l mu 1 3 0.31365371732661 l mu 1 4 0.78589669131562 l mu 1 5 1.38304818251394 l mu 1 6 2.09741036724469 l mu 1 7 2.92264202314889 l mu 1 8 3.85322332698357 l mu 1 9 4.88515650846489 l mu 1 10 6.01594272901505 l mu 1 11 7.24487653713465 l mu 1 12 8.57306933939125 l mu 1 13 10.00241827670510 l mu 1 14 11.53421649323184 l mu 2 0 -0.09488217299696 l mu 2 1 -0.10529605844490 l mu 2 2 0.14414785359839 l mu 2 3 0.52788413638220 l mu 2 4 1.03219304536139 l mu 2 5 1.65124828812854 l mu 2 6 2.37953286547787 l mu 2 7 3.21355823281443 l mu 2 8 4.15162665322962 l mu 2 9 5.19462092186434 l mu 2 10 6.34463826090716 l mu 2 11 7.60274362893792 l mu 2 12 8.96823569269652 l mu 2 13 10.43926656941059 l mu 2 14 12.01379534951452 l mu 3 0 -0.03835202953866 l mu 3 1 0.16118600646305 l mu 3 2 0.47895473773415 l mu 3 3 0.90563574290519 l mu 3 4 1.43417050240030 l mu 3 5 2.06190088733440 l mu 3 6 2.80332858228684 l mu 3 7 3.67030375830388 l mu 3 8 4.65857556423418 l mu 3 9 5.75576633427134 l mu 3 10 6.95373422314118 l mu 3 11 8.25388121081502 l mu 3 12 9.66131378368674 l mu 3 13 11.17641882755335 l mu 3 14 12.79561285504950 l mu 4 0 0.10626829055814 l mu 4 1 0.37827682419225 l mu 4 2 0.76992380739464 l mu 4 3 1.27081141548059 l mu 4 4 1.88076124941113 l mu 4 5 2.59425888330204 l mu 4 6 3.40694212275818 l mu 4 7 4.32275775566021 l mu 4 8 5.35024830534231 l mu 4 9 6.49262471291782 l mu 4 10 7.74687501985393 l mu 4 11 9.10950183372650 l mu 4 12 10.57926940959737 l mu 4 13 12.15584928305083 l mu 4 14 13.83835359383911 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15