***************************************************** ***************************************************** 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 # # Tc_opt11.dat, Tc11a_1.pao # # # Tcfcc_opt11.dat, Tc11b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Tc11.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Tc11.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 43 max.occupied.N 5 total.electron 43.0 valence.electron 15.0 # # parameters for solving 1D-differential equations # grid.xmin -9.0 # 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 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 5 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.40 # default=smallest_cutoff_vps local.origin.ratio 2.00 # 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 0.12 # default=1.0 pcc.ratio.origin 7.0 # 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 3200 # 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=-3509.7248433544441 (Hartree) NormRD=15116.1723547752899 SCF= 2 Eeigen=-2979.8416559870439 (Hartree) NormRD=14342.9167814017455 SCF= 3 Eeigen=-2959.2904737112326 (Hartree) NormRD=13902.8564909482957 SCF= 4 Eeigen=-2938.7132679750644 (Hartree) NormRD=4728.0086092545662 SCF= 5 Eeigen=-2716.6165326998680 (Hartree) NormRD=1465.3740119839799 SCF= 6 Eeigen=-2624.4232548695691 (Hartree) NormRD=502.0025998847171 SCF= 7 Eeigen=-2590.8868177511004 (Hartree) NormRD=172.1987826510278 SCF= 8 Eeigen=-2580.3593113033180 (Hartree) NormRD= 59.2034964991507 SCF= 9 Eeigen=-2576.7993417208277 (Hartree) NormRD= 20.4456756205565 SCF= 10 Eeigen=-2575.0050818833388 (Hartree) NormRD= 7.0984648941553 SCF= 11 Eeigen=-2573.8669264650139 (Hartree) NormRD= 2.4759160541761 SCF= 12 Eeigen=-2573.1365540899201 (Hartree) NormRD= 0.8667446470181 SCF= 13 Eeigen=-2572.6786018998541 (Hartree) NormRD= 0.3042983583321 SCF= 14 Eeigen=-2572.3976290462938 (Hartree) NormRD= 0.1070827272700 SCF= 15 Eeigen=-2572.2280989663350 (Hartree) NormRD= 0.0377546011782 SCF= 16 Eeigen=-2572.1269973803269 (Hartree) NormRD= 0.0133324774653 SCF= 17 Eeigen=-2572.0671746424446 (Hartree) NormRD= 0.0047144330647 SCF= 18 Eeigen=-2572.0319590383519 (Hartree) NormRD= 0.0016689069922 SCF= 19 Eeigen=-2572.0112993260173 (Hartree) NormRD= 0.0005913432925 SCF= 20 Eeigen=-2571.9992068788074 (Hartree) NormRD= 0.0002096932306 SCF= 21 Eeigen=-2571.9921407180955 (Hartree) NormRD= 0.0000744060420 SCF= 22 Eeigen=-2571.9880169118592 (Hartree) NormRD= 0.0000264156368 SCF= 23 Eeigen=-2571.9856129769378 (Hartree) NormRD= 0.0000093821033 SCF= 24 Eeigen=-2571.9842131566647 (Hartree) NormRD= 0.0000033334130 SCF= 25 Eeigen=-2571.9833989224730 (Hartree) NormRD= 0.0000011846683 SCF= 26 Eeigen=-2571.9829259122907 (Hartree) NormRD= 0.0000004211115 SCF= 27 Eeigen=-2571.9826514842703 (Hartree) NormRD= 0.0000001497161 SCF= 28 Eeigen=-2571.9824925069461 (Hartree) NormRD= 0.0000000532344 SCF= 29 Eeigen=-2571.9824005888217 (Hartree) NormRD= 0.0000000189302 SCF= 30 Eeigen=-2571.9823475314038 (Hartree) NormRD= 0.0000000067320 SCF= 31 Eeigen=-2571.9823169332649 (Hartree) NormRD= 0.0000000023941 SCF= 32 Eeigen=-2571.9822994097822 (Hartree) NormRD= 0.0000000008515 SCF= 33 Eeigen=-2571.9822893524479 (Hartree) NormRD= 0.0000000003028 SCF= 34 Eeigen=-2571.9822844603186 (Hartree) NormRD= 0.0000000001304 SCF= 35 Eeigen=-2571.9822835223863 (Hartree) NormRD= 0.0000000001047 SCF= 36 Eeigen=-2571.9822834137344 (Hartree) NormRD= 0.0000000001019 SCF= 37 Eeigen=-2571.9822834025308 (Hartree) NormRD= 0.0000000001016 SCF= 38 Eeigen=-2571.9822833945759 (Hartree) NormRD= 0.0000000001014 SCF= 39 Eeigen=-2571.9822833866378 (Hartree) NormRD= 0.0000000001012 SCF= 40 Eeigen=-2571.9822833787043 (Hartree) NormRD= 0.0000000001010 SCF= 41 Eeigen=-2571.9822833707890 (Hartree) NormRD= 0.0000000001008 SCF= 42 Eeigen=-2571.9822833628709 (Hartree) NormRD= 0.0000000001006 SCF= 43 Eeigen=-2571.9822833549811 (Hartree) NormRD= 0.0000000001004 SCF= 44 Eeigen=-2571.9822833470903 (Hartree) NormRD= 0.0000000001002 SCF= 45 Eeigen=-2571.9822833391995 (Hartree) NormRD= 0.0000000001000 SCF= 46 Eeigen=-2571.9822833313178 (Hartree) NormRD= 0.0000000000998 SCF= 47 Eeigen=-2571.9822833234507 (Hartree) NormRD= 0.0000000000996 SCF= 48 Eeigen=-2571.9822833155895 (Hartree) NormRD= 0.0000000000994 SCF= 49 Eeigen=-2571.9822833077433 (Hartree) NormRD= 0.0000000000992 SCF= 50 Eeigen=-2571.9822832998939 (Hartree) NormRD= 0.0000000000990 SCF= 51 Eeigen=-2571.9822832920572 (Hartree) NormRD= 0.0000000000988 SCF= 52 Eeigen=-2571.9822832842169 (Hartree) NormRD= 0.0000000000986 SCF= 53 Eeigen=-2571.9822832764066 (Hartree) NormRD= 0.0000000000984 SCF= 54 Eeigen=-2571.9822832685941 (Hartree) NormRD= 0.0000000000982 SCF= 55 Eeigen=-2571.9822832607947 (Hartree) NormRD= 0.0000000000980 SCF= 56 Eeigen=-2571.9822832529976 (Hartree) NormRD= 0.0000000000978 SCF= 57 Eeigen=-2571.9822832452132 (Hartree) NormRD= 0.0000000000976 SCF= 58 Eeigen=-2571.9822832374307 (Hartree) NormRD= 0.0000000000974 SCF= 59 Eeigen=-2571.9822832296663 (Hartree) NormRD= 0.0000000000972 SCF= 60 Eeigen=-2571.9822832219038 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -766.0618688605941 n= 2 l= 0 -109.1925687318414 n= 2 l= 1 -97.7435738147705 n= 3 l= 0 -18.9213111478009 n= 3 l= 1 -15.1579323010906 n= 3 l= 2 -9.0574132717774 n= 4 l= 0 -2.5814379211638 n= 4 l= 1 -1.5583558222148 n= 4 l= 2 -0.1637076126749 n= 5 l= 0 -0.1523598768232 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -2571.9822832219038 Ekin = 4436.2870980732814 EHart = 1751.2819287505617 Exc = -128.1907601520335 Eec = -10344.3620018114507 Etot = Ekin + EHart + Exc + Eec Etot = -4284.9837351396409 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -2.58146613733778 l mu 0 1 -0.15595681561043 l mu 0 2 -0.13796069804515 l mu 0 3 0.08609109422641 l mu 0 4 0.41690933108064 l mu 0 5 0.85563781958704 l mu 0 6 1.39455014548612 l mu 0 7 2.02895284218308 l mu 0 8 2.75506408265120 l mu 0 9 3.56938163697552 l mu 0 10 4.46850377712366 l mu 0 11 5.44921599431608 l mu 0 12 6.50885605353223 l mu 0 13 7.64591839642117 l mu 0 14 8.86060127172615 l mu 1 0 -1.55838037160872 l mu 1 1 -0.33236449274594 l mu 1 2 -0.07194128961659 l mu 1 3 0.16829894967158 l mu 1 4 0.51785437608824 l mu 1 5 0.97195355608478 l mu 1 6 1.52504510054868 l mu 1 7 2.17353730129608 l mu 1 8 2.91474458319341 l mu 1 9 3.74642731324434 l mu 1 10 4.66662805073855 l mu 1 11 5.67363527358023 l mu 1 12 6.76600587685008 l mu 1 13 7.94262961022881 l mu 1 14 9.20280186511159 l mu 2 0 -0.16370714825545 l mu 2 1 -0.11667676707003 l mu 2 2 0.06012344853158 l mu 2 3 0.33641318608424 l mu 2 4 0.71576152396995 l mu 2 5 1.19262102148847 l mu 2 6 1.76423992192796 l mu 2 7 2.42858281678896 l mu 2 8 3.18415673866426 l mu 2 9 4.02980110401874 l mu 2 10 4.96454520956394 l mu 2 11 5.98755509700634 l mu 2 12 7.09811602386792 l mu 2 13 8.29562943343215 l mu 2 14 9.57961938861343 l mu 3 0 -0.00883995313093 l mu 3 1 0.16873960561359 l mu 3 2 0.44260037018668 l mu 3 3 0.81378770986195 l mu 3 4 1.27785669243528 l mu 3 5 1.83032130413855 l mu 3 6 2.46607680261057 l mu 3 7 3.18278964423376 l mu 3 8 3.98261519187292 l mu 3 9 4.86999885013978 l mu 3 10 5.84806341570087 l mu 3 11 6.91735182423040 l mu 3 12 8.07683308506451 l mu 3 13 9.32519439587004 l mu 3 14 10.66152456179423 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15