***************************************************** ***************************************************** The numerical atomic orbitals were generated by the variational optimization with OpenMX, and a patch work with mpao. A set of contraction coefficients can be found below. ***************************************************** ***************************************************** number.optpao 2 # # Cd_opt11.dat, Cd11a_1.pao # # # Cdfcc_opt11.dat, Cd11b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Cd11.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Cd11.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 48 max.occupied.N 5 total.electron 48.0 valence.electron 12.0 # # parameters for solving 1D-differential equations # grid.xmin -9.5 # 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 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-14 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 4 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.20 # default=smallest_cutoff_vps local.origin.ratio 2.30 # 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 0.7 # default=1.0 pcc.ratio.origin 5.5 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 11.0 # 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 1200 # 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=-4707.7644461594482 (Hartree) NormRD=23645.5882611056877 SCF= 2 Eeigen=-3921.8811018421811 (Hartree) NormRD=22514.6581976538655 SCF= 3 Eeigen=-3831.6159885761099 (Hartree) NormRD=22443.4441951659646 SCF= 4 Eeigen=-3818.8150212263490 (Hartree) NormRD=7636.1151970848068 SCF= 5 Eeigen=-3555.6639579247644 (Hartree) NormRD=2330.4558816905310 SCF= 6 Eeigen=-3441.9469657785485 (Hartree) NormRD=796.9212773074120 SCF= 7 Eeigen=-3401.3535194487267 (Hartree) NormRD=272.8828167232458 SCF= 8 Eeigen=-3387.9743583385016 (Hartree) NormRD= 93.6858072456683 SCF= 9 Eeigen=-3382.1471789364964 (Hartree) NormRD= 32.3397620667944 SCF= 10 Eeigen=-3378.6749589362576 (Hartree) NormRD= 11.2294756737659 SCF= 11 Eeigen=-3376.5191777829623 (Hartree) NormRD= 3.9177200775687 SCF= 12 Eeigen=-3375.2089986520377 (Hartree) NormRD= 1.3717480438692 SCF= 13 Eeigen=-3374.4264800059873 (Hartree) NormRD= 0.4816446108007 SCF= 14 Eeigen=-3373.9649622156985 (Hartree) NormRD= 0.1694859017164 SCF= 15 Eeigen=-3373.6951923255738 (Hartree) NormRD= 0.0597460175315 SCF= 16 Eeigen=-3373.5384753696158 (Hartree) NormRD= 0.0210919102901 SCF= 17 Eeigen=-3373.4478046646250 (Hartree) NormRD= 0.0074550527536 SCF= 18 Eeigen=-3373.3954789260638 (Hartree) NormRD= 0.0026377407210 SCF= 19 Eeigen=-3373.3653254156620 (Hartree) NormRD= 0.0009341019160 SCF= 20 Eeigen=-3373.3479610468262 (Hartree) NormRD= 0.0003310414953 SCF= 21 Eeigen=-3373.3379634228700 (Hartree) NormRD= 0.0001173951224 SCF= 22 Eeigen=-3373.3322066677988 (Hartree) NormRD= 0.0000416540219 SCF= 23 Eeigen=-3373.3288909858802 (Hartree) NormRD= 0.0000147865914 SCF= 24 Eeigen=-3373.3269807100123 (Hartree) NormRD= 0.0000052511316 SCF= 25 Eeigen=-3373.3258797898916 (Hartree) NormRD= 0.0000018654537 SCF= 26 Eeigen=-3373.3252451608691 (Hartree) NormRD= 0.0000006628868 SCF= 27 Eeigen=-3373.3248792794302 (Hartree) NormRD= 0.0000002356115 SCF= 28 Eeigen=-3373.3246683631851 (Hartree) NormRD= 0.0000000837604 SCF= 29 Eeigen=-3373.3245467894517 (Hartree) NormRD= 0.0000000297817 SCF= 30 Eeigen=-3373.3244766894954 (Hartree) NormRD= 0.0000000105905 SCF= 31 Eeigen=-3373.3244363735917 (Hartree) NormRD= 0.0000000037664 SCF= 32 Eeigen=-3373.3244131548317 (Hartree) NormRD= 0.0000000013396 SCF= 33 Eeigen=-3373.3243997991576 (Hartree) NormRD= 0.0000000004765 SCF= 34 Eeigen=-3373.3243921250873 (Hartree) NormRD= 0.0000000001695 SCF= 35 Eeigen=-3373.3243900270036 (Hartree) NormRD= 0.0000000001106 SCF= 36 Eeigen=-3373.3243897437919 (Hartree) NormRD= 0.0000000001035 SCF= 37 Eeigen=-3373.3243897135799 (Hartree) NormRD= 0.0000000001027 SCF= 38 Eeigen=-3373.3243897051470 (Hartree) NormRD= 0.0000000001025 SCF= 39 Eeigen=-3373.3243896967347 (Hartree) NormRD= 0.0000000001023 SCF= 40 Eeigen=-3373.3243896883291 (Hartree) NormRD= 0.0000000001021 SCF= 41 Eeigen=-3373.3243896799263 (Hartree) NormRD= 0.0000000001019 SCF= 42 Eeigen=-3373.3243896715362 (Hartree) NormRD= 0.0000000001017 SCF= 43 Eeigen=-3373.3243896631502 (Hartree) NormRD= 0.0000000001015 SCF= 44 Eeigen=-3373.3243896547747 (Hartree) NormRD= 0.0000000001013 SCF= 45 Eeigen=-3373.3243896463828 (Hartree) NormRD= 0.0000000001011 SCF= 46 Eeigen=-3373.3243896380345 (Hartree) NormRD= 0.0000000001009 SCF= 47 Eeigen=-3373.3243896296844 (Hartree) NormRD= 0.0000000001007 SCF= 48 Eeigen=-3373.3243896213439 (Hartree) NormRD= 0.0000000001005 SCF= 49 Eeigen=-3373.3243896130102 (Hartree) NormRD= 0.0000000001003 SCF= 50 Eeigen=-3373.3243896046888 (Hartree) NormRD= 0.0000000001001 SCF= 51 Eeigen=-3373.3243895963669 (Hartree) NormRD= 0.0000000000999 SCF= 52 Eeigen=-3373.3243895880610 (Hartree) NormRD= 0.0000000000997 SCF= 53 Eeigen=-3373.3243895797614 (Hartree) NormRD= 0.0000000000995 SCF= 54 Eeigen=-3373.3243895714568 (Hartree) NormRD= 0.0000000000993 SCF= 55 Eeigen=-3373.3243895631822 (Hartree) NormRD= 0.0000000000991 SCF= 56 Eeigen=-3373.3243895549117 (Hartree) NormRD= 0.0000000000989 SCF= 57 Eeigen=-3373.3243895466580 (Hartree) NormRD= 0.0000000000987 SCF= 58 Eeigen=-3373.3243895384126 (Hartree) NormRD= 0.0000000000985 SCF= 59 Eeigen=-3373.3243895301725 (Hartree) NormRD= 0.0000000000983 SCF= 60 Eeigen=-3373.3243895219389 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -973.7002157900913 n= 2 l= 0 -144.5621158684855 n= 2 l= 1 -129.7622526082569 n= 3 l= 0 -26.9443148770734 n= 3 l= 1 -22.0826109505896 n= 3 l= 2 -14.4581727322653 n= 4 l= 0 -3.8879453757721 n= 4 l= 1 -2.4596741736294 n= 4 l= 2 -0.4311056853348 n= 5 l= 0 -0.2075975641191 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -3373.3243895219389 Ekin = 5841.0632192341282 EHart = 2266.3413726088502 Exc = -153.7685400919195 Eec = -13547.3173517994073 Etot = Ekin + EHart + Exc + Eec Etot = -5593.6813000483489 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.20759771612026 l mu 0 1 -0.15024787911182 l mu 0 2 0.06506196054726 l mu 0 3 0.37678325988271 l mu 0 4 0.78620626386854 l mu 0 5 1.27082286896991 l mu 0 6 1.80732752799492 l mu 0 7 2.39895223766716 l mu 0 8 3.08342898525750 l mu 0 9 3.87801376952736 l mu 0 10 4.77245881253610 l mu 0 11 5.75265583321270 l mu 0 12 6.80958624804885 l mu 0 13 7.94202083838018 l mu 0 14 9.15526186521928 l mu 1 0 -0.35886303778371 l mu 1 1 -0.07903918653251 l mu 1 2 0.15144892902675 l mu 1 3 0.48875451434352 l mu 1 4 0.92617312373217 l mu 1 5 1.45395257575198 l mu 1 6 2.06317316614774 l mu 1 7 2.74824980473173 l mu 1 8 3.50943226171003 l mu 1 9 4.35119176763219 l mu 1 10 5.27706879974809 l mu 1 11 6.28743183835662 l mu 1 12 7.38140895915645 l mu 1 13 8.55891436135143 l mu 1 14 9.82057402592627 l mu 2 0 -0.43107354121504 l mu 2 1 -0.12571356028518 l mu 2 2 0.04185536669722 l mu 2 3 0.29991409611229 l mu 2 4 0.66191842311133 l mu 2 5 1.12167776824874 l mu 2 6 1.67671040884291 l mu 2 7 2.32485096823323 l mu 2 8 3.06440224081596 l mu 2 9 3.89408278304015 l mu 2 10 4.81288410458130 l mu 2 11 5.82000029348923 l mu 2 12 6.91480803633978 l mu 2 13 8.09685318693349 l mu 2 14 9.36583161197245 l mu 3 0 0.00178422170991 l mu 3 1 0.18392894935253 l mu 3 2 0.45919856223903 l mu 3 3 0.83397185965579 l mu 3 4 1.30760350458437 l mu 3 5 1.87860237589650 l mu 3 6 2.54337129699136 l mu 3 7 3.29694245299232 l mu 3 8 4.13482910666338 l mu 3 9 5.05419255135992 l mu 3 10 6.05386134955998 l mu 3 11 7.13383512153269 l mu 3 12 8.29524274690281 l mu 3 13 9.54026948831169 l mu 3 14 10.87107824759913 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15