***************************************************** ***************************************************** 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 # # Si2_opt.dat, Si8.0opt1.pao # # # Si_opt.dat, Si8.0opt2.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Si8.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Si8.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 14 max.ocupied.N 3 total.electron 13.5 valence.electron 4.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.5 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 10000 # default=4000 grid.num.output 500 # default=2000 # # SCF # scf.maxIter 40 # 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-12 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 6 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.50 # default=smallest_cutoff_vps local.origin.ratio 1.50 # 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 70 # 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 0.1 # default=1.0 pcc.ratio.origin 9.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # 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 80.000 # default=20.000 (Hartree) num.of.partition 1200 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-133.0679926159440 (Hartree) NormRD= 22.7553713686524 SCF= 2 Eeigen=-133.5764863231358 (Hartree) NormRD= 22.3305722667444 SCF= 3 Eeigen=-134.2259749912119 (Hartree) NormRD= 19.7450907022139 SCF= 4 Eeigen=-139.3810874465040 (Hartree) NormRD= 4.7665583127677 SCF= 5 Eeigen=-140.8217768495465 (Hartree) NormRD= 1.0459569317879 SCF= 6 Eeigen=-141.1315420681657 (Hartree) NormRD= 0.2373365735188 SCF= 7 Eeigen=-141.2098316609784 (Hartree) NormRD= 0.0545010828077 SCF= 8 Eeigen=-141.2351743048652 (Hartree) NormRD= 0.0125787958015 SCF= 9 Eeigen=-141.2454679538473 (Hartree) NormRD= 0.0029107767447 SCF= 10 Eeigen=-141.2501895918259 (Hartree) NormRD= 0.0006747097132 SCF= 11 Eeigen=-141.2524448376506 (Hartree) NormRD= 0.0001566077519 SCF= 12 Eeigen=-141.2535285598067 (Hartree) NormRD= 0.0000363957230 SCF= 13 Eeigen=-141.2540470939422 (Hartree) NormRD= 0.0000084689363 SCF= 14 Eeigen=-141.2542936602744 (Hartree) NormRD= 0.0000019732192 SCF= 15 Eeigen=-141.2544102103043 (Hartree) NormRD= 0.0000004603967 SCF= 16 Eeigen=-141.2544650061482 (Hartree) NormRD= 0.0000001075853 SCF= 17 Eeigen=-141.2544906368907 (Hartree) NormRD= 0.0000000251825 SCF= 18 Eeigen=-141.2545025637193 (Hartree) NormRD= 0.0000000059053 SCF= 19 Eeigen=-141.2545080829943 (Hartree) NormRD= 0.0000000013875 SCF= 20 Eeigen=-141.2545106212822 (Hartree) NormRD= 0.0000000003267 SCF= 21 Eeigen=-141.2545117801481 (Hartree) NormRD= 0.0000000000771 SCF= 22 Eeigen=-141.2545119515235 (Hartree) NormRD= 0.0000000000534 SCF= 23 Eeigen=-141.2545119623561 (Hartree) NormRD= 0.0000000000520 SCF= 24 Eeigen=-141.2545119632033 (Hartree) NormRD= 0.0000000000519 SCF= 25 Eeigen=-141.2545119640508 (Hartree) NormRD= 0.0000000000518 SCF= 26 Eeigen=-141.2545119648972 (Hartree) NormRD= 0.0000000000517 SCF= 27 Eeigen=-141.2545119657412 (Hartree) NormRD= 0.0000000000516 SCF= 28 Eeigen=-141.2545119665854 (Hartree) NormRD= 0.0000000000515 SCF= 29 Eeigen=-141.2545119674287 (Hartree) NormRD= 0.0000000000514 SCF= 30 Eeigen=-141.2545119682705 (Hartree) NormRD= 0.0000000000513 SCF= 31 Eeigen=-141.2545119691132 (Hartree) NormRD= 0.0000000000512 SCF= 32 Eeigen=-141.2545119699531 (Hartree) NormRD= 0.0000000000511 SCF= 33 Eeigen=-141.2545119707914 (Hartree) NormRD= 0.0000000000510 SCF= 34 Eeigen=-141.2545119716304 (Hartree) NormRD= 0.0000000000509 SCF= 35 Eeigen=-141.2545119724681 (Hartree) NormRD= 0.0000000000508 SCF= 36 Eeigen=-141.2545119733045 (Hartree) NormRD= 0.0000000000507 SCF= 37 Eeigen=-141.2545119741398 (Hartree) NormRD= 0.0000000000506 SCF= 38 Eeigen=-141.2545119749736 (Hartree) NormRD= 0.0000000000504 SCF= 39 Eeigen=-141.2545119758074 (Hartree) NormRD= 0.0000000000503 SCF= 40 Eeigen=-141.2545119766402 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -68.3815174471847 n= 2 l= 0 -5.7782938142512 n= 2 l= 1 -4.2155727479407 n= 3 l= 0 -0.5970484431606 n= 3 l= 1 -0.3190574016975 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -141.2545119766402 Ekin = 256.8373434318962 EHart = 120.4573866353943 Exc = -18.6482358174921 Eec = -614.9536311562765 Etot = Ekin + EHart + Exc + Eec Etot = -256.3071369064783 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.59705046339587 l mu 0 1 -0.03343539180599 l mu 0 2 0.37503901113109 l mu 0 3 0.98426190197153 l mu 0 4 1.77122616126457 l mu 0 5 2.70986548413350 l mu 0 6 3.77929182766885 l mu 0 7 4.97618643412945 l mu 0 8 6.32076642123691 l mu 0 9 7.83373866867511 l mu 0 10 9.51817839972293 l mu 0 11 11.36714260844289 l mu 0 12 13.37523251218638 l mu 0 13 15.54219306254554 l mu 0 14 17.87030769746631 l mu 1 0 -0.31905717740500 l mu 1 1 0.05670153323822 l mu 1 2 0.48817023521431 l mu 1 3 1.10788678977099 l mu 1 4 1.90193907693314 l mu 1 5 2.85816985223683 l mu 1 6 3.97283402834546 l mu 1 7 5.24861038567175 l mu 1 8 6.68906456255880 l mu 1 9 8.29443846474549 l mu 1 10 10.06211676561101 l mu 1 11 11.98971828767982 l mu 1 12 14.07703032935229 l mu 1 13 16.32527101446713 l mu 1 14 18.73520632679859 l mu 2 0 -0.00242103852902 l mu 2 1 0.25067648141264 l mu 2 2 0.69128614798852 l mu 2 3 1.30452079063618 l mu 2 4 2.09280606402984 l mu 2 5 3.05961905163988 l mu 2 6 4.20639803662803 l mu 2 7 5.53108774121162 l mu 2 8 7.02842946082352 l mu 2 9 8.69243311970361 l mu 2 10 10.51907015116758 l mu 2 11 12.50759580531771 l mu 2 12 14.65944112529297 l mu 2 13 16.97571834372253 l mu 2 14 19.45585376294844 l mu 3 0 0.20589526966559 l mu 3 1 0.59211627509610 l mu 3 2 1.14200120034737 l mu 3 3 1.87931611265543 l mu 3 4 2.80964758244726 l mu 3 5 3.92576457653461 l mu 3 6 5.20672219648494 l mu 3 7 6.63287008039944 l mu 3 8 8.20757609449290 l mu 3 9 9.95212491608562 l mu 3 10 11.87311242019357 l mu 3 11 13.95726414664972 l mu 3 12 16.19525243577815 l mu 3 13 18.59327201618701 l mu 3 14 21.15856919359012 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15