***************************************************** ***************************************************** 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 3 # # Se_opt.dat, Se8a_1.pao # # # Sebcc_opt.dat, Se8b_1.pao # # # Se2_opt.dat, Se8c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Se8.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Se8.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 34 max.occupied.N 4 total.electron 34.0 valence.electron 6.0 # # parameters for solving 1D-differential equations # grid.xmin -8.2 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.6 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 12000 # default=4000 grid.num.output 500 # default=2000 # # SCF # scf.maxIter 50 # 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 0.500 # 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 3 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.50 # default=largest_cutoff_vps local.origin.ratio 2.80 # 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 20 # 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 10.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 8.0 # default=5.0 (Bohr) height.of.wall 20000.0 # 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 2000 # default=300 matching.point.ratio 0.70 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-1801.4139605413081 (Hartree) NormRD=4845.4165882914776 SCF= 2 Eeigen=-1721.6761094643939 (Hartree) NormRD=5294.9983688025104 SCF= 3 Eeigen=-1721.8095519283831 (Hartree) NormRD=5284.4352634044044 SCF= 4 Eeigen=-1720.1432983202217 (Hartree) NormRD=1192.2861490714431 SCF= 5 Eeigen=-1578.1893272146344 (Hartree) NormRD=251.3732893165179 SCF= 6 Eeigen=-1448.9077519405139 (Hartree) NormRD= 78.9498104593176 SCF= 7 Eeigen=-1426.9917234420216 (Hartree) NormRD= 21.8570423878222 SCF= 8 Eeigen=-1421.6033639952107 (Hartree) NormRD= 5.2267124033751 SCF= 9 Eeigen=-1420.1353714494960 (Hartree) NormRD= 1.2614042391338 SCF= 10 Eeigen=-1419.5365716533181 (Hartree) NormRD= 0.3049194825073 SCF= 11 Eeigen=-1419.2974705596043 (Hartree) NormRD= 0.0739417468848 SCF= 12 Eeigen=-1419.1867088365134 (Hartree) NormRD= 0.0179798653814 SCF= 13 Eeigen=-1419.1337257777279 (Hartree) NormRD= 0.0043843979519 SCF= 14 Eeigen=-1419.1076425154160 (Hartree) NormRD= 0.0010719149583 SCF= 15 Eeigen=-1419.0946865778624 (Hartree) NormRD= 0.0002626887096 SCF= 16 Eeigen=-1419.0882176819491 (Hartree) NormRD= 0.0000645132452 SCF= 17 Eeigen=-1419.0849810495886 (Hartree) NormRD= 0.0000158739929 SCF= 18 Eeigen=-1419.0833600366577 (Hartree) NormRD= 0.0000039125992 SCF= 19 Eeigen=-1419.0825478738830 (Hartree) NormRD= 0.0000009658469 SCF= 20 Eeigen=-1419.0821409612747 (Hartree) NormRD= 0.0000002387520 SCF= 21 Eeigen=-1419.0819371302271 (Hartree) NormRD= 0.0000000590913 SCF= 22 Eeigen=-1419.0818350502882 (Hartree) NormRD= 0.0000000146415 SCF= 23 Eeigen=-1419.0817839942699 (Hartree) NormRD= 0.0000000036316 SCF= 24 Eeigen=-1419.0817584464025 (Hartree) NormRD= 0.0000000009016 SCF= 25 Eeigen=-1419.0817456762238 (Hartree) NormRD= 0.0000000002240 SCF= 26 Eeigen=-1419.0817399245652 (Hartree) NormRD= 0.0000000000673 SCF= 27 Eeigen=-1419.0817392178562 (Hartree) NormRD= 0.0000000000543 SCF= 28 Eeigen=-1419.0817391751104 (Hartree) NormRD= 0.0000000000536 SCF= 29 Eeigen=-1419.0817391688713 (Hartree) NormRD= 0.0000000000535 SCF= 30 Eeigen=-1419.0817391626301 (Hartree) NormRD= 0.0000000000534 SCF= 31 Eeigen=-1419.0817391564062 (Hartree) NormRD= 0.0000000000533 SCF= 32 Eeigen=-1419.0817391501898 (Hartree) NormRD= 0.0000000000532 SCF= 33 Eeigen=-1419.0817391439643 (Hartree) NormRD= 0.0000000000531 SCF= 34 Eeigen=-1419.0817391377389 (Hartree) NormRD= 0.0000000000530 SCF= 35 Eeigen=-1419.0817391315461 (Hartree) NormRD= 0.0000000000529 SCF= 36 Eeigen=-1419.0817391253318 (Hartree) NormRD= 0.0000000000528 SCF= 37 Eeigen=-1419.0817391191301 (Hartree) NormRD= 0.0000000000527 SCF= 38 Eeigen=-1419.0817391129519 (Hartree) NormRD= 0.0000000000525 SCF= 39 Eeigen=-1419.0817391067801 (Hartree) NormRD= 0.0000000000524 SCF= 40 Eeigen=-1419.0817391005976 (Hartree) NormRD= 0.0000000000523 SCF= 41 Eeigen=-1419.0817390944210 (Hartree) NormRD= 0.0000000000522 SCF= 42 Eeigen=-1419.0817390882530 (Hartree) NormRD= 0.0000000000521 SCF= 43 Eeigen=-1419.0817390820946 (Hartree) NormRD= 0.0000000000520 SCF= 44 Eeigen=-1419.0817390759348 (Hartree) NormRD= 0.0000000000519 SCF= 45 Eeigen=-1419.0817390697766 (Hartree) NormRD= 0.0000000000518 SCF= 46 Eeigen=-1419.0817390636312 (Hartree) NormRD= 0.0000000000517 SCF= 47 Eeigen=-1419.0817390575071 (Hartree) NormRD= 0.0000000000516 SCF= 48 Eeigen=-1419.0817390513953 (Hartree) NormRD= 0.0000000000515 SCF= 49 Eeigen=-1419.0817390452594 (Hartree) NormRD= 0.0000000000514 SCF= 50 Eeigen=-1419.0817390391414 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -459.2167848455351 n= 2 l= 0 -59.0189662558516 n= 2 l= 1 -51.9238594375832 n= 3 l= 0 -7.8372825804806 n= 3 l= 1 -5.6163813394426 n= 3 l= 2 -1.9484891754039 n= 4 l= 0 -0.6319048911384 n= 4 l= 1 -0.2363813692340 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1419.0817390391414 Ekin = 2482.6536638305588 EHart = 1036.7081771514909 Exc = -88.0020773817789 Eec = -5861.0173952931518 Etot = Ekin + EHart + Exc + Eec Etot = -2429.6576316928813 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.63190911623403 l mu 0 1 0.04187044222902 l mu 0 2 0.43452279344734 l mu 0 3 1.04233397250450 l mu 0 4 1.84016856930908 l mu 0 5 2.80750397171123 l mu 0 6 3.92361596992691 l mu 0 7 5.16795909638385 l mu 0 8 6.53321746844548 l mu 0 9 8.03632889204324 l mu 0 10 9.70217241652435 l mu 0 11 11.54023690194222 l mu 0 12 13.54605597305245 l mu 0 13 15.71334933650283 l mu 0 14 18.04008142363540 l mu 1 0 -0.23638197408853 l mu 1 1 0.14172921352511 l mu 1 2 0.57607362095834 l mu 1 3 1.20824455139143 l mu 1 4 2.02347871456269 l mu 1 5 3.00728359132423 l mu 1 6 4.14900523993092 l mu 1 7 5.44329508678410 l mu 1 8 6.89139778721669 l mu 1 9 8.49800908104570 l mu 1 10 10.26628514086530 l mu 1 11 12.19622856232009 l mu 1 12 14.28657862041226 l mu 1 13 16.53684447583134 l mu 1 14 18.94752787542802 l mu 2 0 0.12395680738345 l mu 2 1 0.40021904969547 l mu 2 2 0.88099475165823 l mu 2 3 1.54658406491171 l mu 2 4 2.38031024781199 l mu 2 5 3.37237204685886 l mu 2 6 4.52641288357650 l mu 2 7 5.85331068342390 l mu 2 8 7.35707254201939 l mu 2 9 9.03195219072287 l mu 2 10 10.86971399189928 l mu 2 11 12.86675454922264 l mu 2 12 15.02496601469560 l mu 2 13 17.34699899350608 l mu 2 14 19.83253576708911 l mu 3 0 0.30049328178898 l mu 3 1 0.69392670906641 l mu 3 2 1.22618983463373 l mu 3 3 1.91346124865315 l mu 3 4 2.75879142271578 l mu 3 5 3.76757816284395 l mu 3 6 4.94667183345643 l mu 3 7 6.30242413200275 l mu 3 8 7.83745531644651 l mu 3 9 9.55003282409258 l mu 3 10 11.43568040020660 l mu 3 11 13.48943041119960 l mu 3 12 15.70776581332096 l mu 3 13 18.08948797289148 l mu 3 14 20.63509259970081 l mu 4 0 0.46586079926847 l mu 4 1 0.97782660855968 l mu 4 2 1.63349866504534 l mu 4 3 2.44775868462398 l mu 4 4 3.42734023310953 l mu 4 5 4.57740926391778 l mu 4 6 5.90086731274551 l mu 4 7 7.39810954242043 l mu 4 8 9.06779796381847 l mu 4 9 10.90734618861713 l mu 4 10 12.91329333366491 l mu 4 11 15.08200212977357 l mu 4 12 17.41079162954470 l mu 4 13 19.89888305513628 l mu 4 14 22.54720495074745 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15