***************************************************** ***************************************************** 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 # # W_opt11.dat, W11a_1.pao # # # Wbcc_opt11.dat, W11b_1.pao # # # W2_opt11.dat, W11c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name W11.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile W11.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 74 max.occupied.N 6 total.electron 74.0 valence.electron 14.0 # # 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 0.001 # 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-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 1.60 # 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 60 # 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 0.3 # default=1.0 pcc.ratio.origin 6.0 # 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 50.000 # default=20.000 (Hartree) num.of.partition 4000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-12450.8089597571288 (Hartree) NormRD=176933.8199785179750 SCF= 2 Eeigen=-10855.3126899880535 (Hartree) NormRD=165394.3332874387561 SCF= 3 Eeigen=-10849.7208742270195 (Hartree) NormRD=160059.8634084776568 SCF= 4 Eeigen=-11163.9731996846640 (Hartree) NormRD=39968.6552353482257 SCF= 5 Eeigen=-9936.0382323699614 (Hartree) NormRD=8569.0968349072064 SCF= 6 Eeigen=-9974.1769799189751 (Hartree) NormRD=1985.8526518526039 SCF= 7 Eeigen=-9916.6840594556197 (Hartree) NormRD=469.9546796533206 SCF= 8 Eeigen=-9925.4905265027865 (Hartree) NormRD=112.4554302963325 SCF= 9 Eeigen=-9917.6906942010792 (Hartree) NormRD= 27.0158653820165 SCF= 10 Eeigen=-9920.6101959382740 (Hartree) NormRD= 6.6150381381812 SCF= 11 Eeigen=-9918.8073686149673 (Hartree) NormRD= 1.6116547620632 SCF= 12 Eeigen=-9919.3291813273845 (Hartree) NormRD= 0.3947432344390 SCF= 13 Eeigen=-9918.8577904203466 (Hartree) NormRD= 0.0966670650195 SCF= 14 Eeigen=-9918.9321174630531 (Hartree) NormRD= 0.0237652699532 SCF= 15 Eeigen=-9918.8116115870653 (Hartree) NormRD= 0.0058333339894 SCF= 16 Eeigen=-9918.8193592068419 (Hartree) NormRD= 0.0014364057946 SCF= 17 Eeigen=-9918.7892840030381 (Hartree) NormRD= 0.0003528922967 SCF= 18 Eeigen=-9918.7891731373402 (Hartree) NormRD= 0.0000869409761 SCF= 19 Eeigen=-9918.7818044467931 (Hartree) NormRD= 0.0000213641514 SCF= 20 Eeigen=-9918.7813965000569 (Hartree) NormRD= 0.0000052633312 SCF= 21 Eeigen=-9918.7796166030494 (Hartree) NormRD= 0.0000012932654 SCF= 22 Eeigen=-9918.7794456680731 (Hartree) NormRD= 0.0000003185312 SCF= 23 Eeigen=-9918.7790214039142 (Hartree) NormRD= 0.0000000782521 SCF= 24 Eeigen=-9918.7789652167339 (Hartree) NormRD= 0.0000000192663 SCF= 25 Eeigen=-9918.7788653648986 (Hartree) NormRD= 0.0000000047321 SCF= 26 Eeigen=-9918.7788495294899 (Hartree) NormRD= 0.0000000011647 SCF= 27 Eeigen=-9918.7788261028218 (Hartree) NormRD= 0.0000000002860 SCF= 28 Eeigen=-9918.7788218789083 (Hartree) NormRD= 0.0000000000704 SCF= 29 Eeigen=-9918.7788203239488 (Hartree) NormRD= 0.0000000000515 SCF= 30 Eeigen=-9918.7788202396405 (Hartree) NormRD= 0.0000000000505 SCF= 31 Eeigen=-9918.7788202314023 (Hartree) NormRD= 0.0000000000504 SCF= 32 Eeigen=-9918.7788202231823 (Hartree) NormRD= 0.0000000000503 SCF= 33 Eeigen=-9918.7788202149695 (Hartree) NormRD= 0.0000000000502 SCF= 34 Eeigen=-9918.7788202067659 (Hartree) NormRD= 0.0000000000501 SCF= 35 Eeigen=-9918.7788201985531 (Hartree) NormRD= 0.0000000000500 SCF= 36 Eeigen=-9918.7788201903750 (Hartree) NormRD= 0.0000000000499 SCF= 37 Eeigen=-9918.7788201821877 (Hartree) NormRD= 0.0000000000498 SCF= 38 Eeigen=-9918.7788201740277 (Hartree) NormRD= 0.0000000000497 SCF= 39 Eeigen=-9918.7788201658859 (Hartree) NormRD= 0.0000000000496 SCF= 40 Eeigen=-9918.7788201577387 (Hartree) NormRD= 0.0000000000495 SCF= 41 Eeigen=-9918.7788201495932 (Hartree) NormRD= 0.0000000000494 SCF= 42 Eeigen=-9918.7788201414805 (Hartree) NormRD= 0.0000000000493 SCF= 43 Eeigen=-9918.7788201333751 (Hartree) NormRD= 0.0000000000492 SCF= 44 Eeigen=-9918.7788201252843 (Hartree) NormRD= 0.0000000000491 SCF= 45 Eeigen=-9918.7788201172243 (Hartree) NormRD= 0.0000000000490 SCF= 46 Eeigen=-9918.7788201091316 (Hartree) NormRD= 0.0000000000489 SCF= 47 Eeigen=-9918.7788201010699 (Hartree) NormRD= 0.0000000000488 SCF= 48 Eeigen=-9918.7788200929626 (Hartree) NormRD= 0.0000000000487 SCF= 49 Eeigen=-9918.7788200849373 (Hartree) NormRD= 0.0000000000486 SCF= 50 Eeigen=-9918.7788200769119 (Hartree) NormRD= 0.0000000000485 SCF= 51 Eeigen=-9918.7788200688992 (Hartree) NormRD= 0.0000000000484 SCF= 52 Eeigen=-9918.7788200609029 (Hartree) NormRD= 0.0000000000483 SCF= 53 Eeigen=-9918.7788200529230 (Hartree) NormRD= 0.0000000000482 SCF= 54 Eeigen=-9918.7788200449395 (Hartree) NormRD= 0.0000000000481 SCF= 55 Eeigen=-9918.7788200369778 (Hartree) NormRD= 0.0000000000480 SCF= 56 Eeigen=-9918.7788200289961 (Hartree) NormRD= 0.0000000000479 SCF= 57 Eeigen=-9918.7788200210689 (Hartree) NormRD= 0.0000000000478 SCF= 58 Eeigen=-9918.7788200131436 (Hartree) NormRD= 0.0000000000477 SCF= 59 Eeigen=-9918.7788200052128 (Hartree) NormRD= 0.0000000000476 SCF= 60 Eeigen=-9918.7788199973220 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -2549.0223604213879 n= 2 l= 0 -439.8716851667413 n= 2 l= 1 -384.9693433216432 n= 3 l= 0 -101.3095949964170 n= 3 l= 1 -85.0324071989800 n= 3 l= 2 -66.2208554988899 n= 4 l= 0 -20.8984302130000 n= 4 l= 1 -15.5532176917463 n= 4 l= 2 -8.7534581010507 n= 4 l= 3 -1.2221141634562 n= 5 l= 0 -2.8991615915051 n= 5 l= 1 -1.5862275668934 n= 5 l= 2 -0.1645154531656 n= 6 l= 0 -0.2091922215928 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -9918.7788199973220 Ekin = 17959.2080291229213 EHart = 6314.7024580247762 Exc = -320.3310802709578 Eec = -40090.9771366259956 Etot = Ekin + EHart + Exc + Eec Etot = -16137.3977297492565 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -2.89919658207262 l mu 0 1 -0.21387074970891 l mu 0 2 0.04247649871647 l mu 0 3 0.27519670395628 l mu 0 4 0.61888251324098 l mu 0 5 1.06783853857895 l mu 0 6 1.61641359228046 l mu 0 7 2.26059634648592 l mu 0 8 2.99725280326605 l mu 0 9 3.82332276291871 l mu 0 10 4.73561592813157 l mu 0 11 5.73082407660651 l mu 0 12 6.80567022386192 l mu 0 13 7.95732766586985 l mu 0 14 9.18413520789568 l mu 1 0 -1.58625329687074 l mu 1 1 -0.04756596716049 l mu 1 2 0.11869238700791 l mu 1 3 0.38061133861720 l mu 1 4 0.74900783537049 l mu 1 5 1.21865795469266 l mu 1 6 1.78656830793168 l mu 1 7 2.44965461501072 l mu 1 8 3.20552873440107 l mu 1 9 4.05213376747645 l mu 1 10 4.98749420887580 l mu 1 11 6.00970081977900 l mu 1 12 7.11697112650727 l mu 1 13 8.30773797728156 l mu 1 14 9.58077576535016 l mu 2 0 -0.16450349361689 l mu 2 1 0.08348454848513 l mu 2 2 0.28281022101703 l mu 2 3 0.58477555147968 l mu 2 4 0.98795216222215 l mu 2 5 1.48648833948361 l mu 2 6 2.07806545309442 l mu 2 7 2.76108124050382 l mu 2 8 3.53393486257582 l mu 2 9 4.39523955651773 l mu 2 10 5.34383443670326 l mu 2 11 6.37879612279553 l mu 2 12 7.49951464537981 l mu 2 13 8.70571639721729 l mu 2 14 9.99738915293842 l mu 3 0 0.14951387375152 l mu 3 1 0.35274805310684 l mu 3 2 0.63872774519703 l mu 3 3 1.01886960506067 l mu 3 4 1.48812728665970 l mu 3 5 2.04155315943299 l mu 3 6 2.67569176628373 l mu 3 7 3.39107924763055 l mu 3 8 4.19134785760619 l mu 3 9 5.07948345469411 l mu 3 10 6.05722064126865 l mu 3 11 7.12631671236440 l mu 3 12 8.28797204296746 l mu 3 13 9.54131537792634 l mu 3 14 10.88363193837197 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15