***************************************************** ***************************************************** 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, Si7.0opt1.pao # # # Si_opt.dat, Si7.0opt2.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Si7.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Si7.0p # 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 7.0 # 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=-133.1710934209465 (Hartree) NormRD= 22.7500319904783 SCF= 2 Eeigen=-133.6797847997605 (Hartree) NormRD= 22.3259615518214 SCF= 3 Eeigen=-134.3177377723889 (Hartree) NormRD= 19.7380537579013 SCF= 4 Eeigen=-139.3744939368385 (Hartree) NormRD= 4.7636710751400 SCF= 5 Eeigen=-140.7828868767451 (Hartree) NormRD= 1.0452857450646 SCF= 6 Eeigen=-141.0771450136493 (Hartree) NormRD= 0.2371819705483 SCF= 7 Eeigen=-141.1467548229151 (Hartree) NormRD= 0.0544677397081 SCF= 8 Eeigen=-141.1677423321287 (Hartree) NormRD= 0.0125715668465 SCF= 9 Eeigen=-141.1759828766014 (Hartree) NormRD= 0.0029091627571 SCF= 10 Eeigen=-141.1797620480916 (Hartree) NormRD= 0.0006743373444 SCF= 11 Eeigen=-141.1815910276895 (Hartree) NormRD= 0.0001565191853 SCF= 12 Eeigen=-141.1824830854248 (Hartree) NormRD= 0.0000363741310 SCF= 13 Eeigen=-141.1829152285733 (Hartree) NormRD= 0.0000084635779 SCF= 14 Eeigen=-141.1831225309215 (Hartree) NormRD= 0.0000019718737 SCF= 15 Eeigen=-141.1832210372271 (Hartree) NormRD= 0.0000004600565 SCF= 16 Eeigen=-141.1832674466613 (Hartree) NormRD= 0.0000001074989 SCF= 17 Eeigen=-141.1832891404094 (Hartree) NormRD= 0.0000000251606 SCF= 18 Eeigen=-141.1832992042965 (Hartree) NormRD= 0.0000000058997 SCF= 19 Eeigen=-141.1833038369558 (Hartree) NormRD= 0.0000000013861 SCF= 20 Eeigen=-141.1833059516980 (Hartree) NormRD= 0.0000000003264 SCF= 21 Eeigen=-141.1833069078129 (Hartree) NormRD= 0.0000000000770 SCF= 22 Eeigen=-141.1833070473019 (Hartree) NormRD= 0.0000000000534 SCF= 23 Eeigen=-141.1833070560851 (Hartree) NormRD= 0.0000000000520 SCF= 24 Eeigen=-141.1833070567740 (Hartree) NormRD= 0.0000000000519 SCF= 25 Eeigen=-141.1833070574624 (Hartree) NormRD= 0.0000000000518 SCF= 26 Eeigen=-141.1833070581493 (Hartree) NormRD= 0.0000000000517 SCF= 27 Eeigen=-141.1833070588350 (Hartree) NormRD= 0.0000000000516 SCF= 28 Eeigen=-141.1833070595208 (Hartree) NormRD= 0.0000000000515 SCF= 29 Eeigen=-141.1833070602059 (Hartree) NormRD= 0.0000000000514 SCF= 30 Eeigen=-141.1833070608901 (Hartree) NormRD= 0.0000000000512 SCF= 31 Eeigen=-141.1833070615743 (Hartree) NormRD= 0.0000000000511 SCF= 32 Eeigen=-141.1833070622569 (Hartree) NormRD= 0.0000000000510 SCF= 33 Eeigen=-141.1833070629395 (Hartree) NormRD= 0.0000000000509 SCF= 34 Eeigen=-141.1833070636206 (Hartree) NormRD= 0.0000000000508 SCF= 35 Eeigen=-141.1833070643007 (Hartree) NormRD= 0.0000000000507 SCF= 36 Eeigen=-141.1833070649811 (Hartree) NormRD= 0.0000000000506 SCF= 37 Eeigen=-141.1833070656585 (Hartree) NormRD= 0.0000000000505 SCF= 38 Eeigen=-141.1833070663367 (Hartree) NormRD= 0.0000000000504 SCF= 39 Eeigen=-141.1833070670146 (Hartree) NormRD= 0.0000000000503 SCF= 40 Eeigen=-141.1833070676907 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -68.3755112743786 n= 2 l= 0 -5.7726237830187 n= 2 l= 1 -4.2098629284334 n= 3 l= 0 -0.5932077667912 n= 3 l= 1 -0.3145997429512 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -141.1833070676907 Ekin = 256.8593944622878 EHart = 120.5278169794081 Exc = -18.6538734717864 Eec = -615.0379274420933 Etot = Ekin + EHart + Exc + Eec Etot = -256.3045894721838 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.59320968623145 l mu 0 1 0.01654247265872 l mu 0 2 0.57915688461708 l mu 0 3 1.39915528592998 l mu 0 4 2.43106703909053 l mu 0 5 3.63498884739274 l mu 0 6 4.99885012002783 l mu 0 7 6.55485759476897 l mu 0 8 8.33541526908920 l mu 0 9 10.34055461939939 l mu 0 10 12.55818051232040 l mu 0 11 14.98369777887096 l mu 0 12 17.62014479571136 l mu 0 13 20.47011746372617 l mu 0 14 23.53245309073866 l mu 1 0 -0.31460013133101 l mu 1 1 0.12937640798489 l mu 1 2 0.71637380083701 l mu 1 3 1.54488697995006 l mu 1 4 2.59211686526084 l mu 1 5 3.84687324239366 l mu 1 6 5.31246180826158 l mu 1 7 6.99509799702661 l mu 1 8 8.89454075291723 l mu 1 9 11.00602102880752 l mu 1 10 13.32692005826443 l mu 1 11 15.85857455673626 l mu 1 12 18.60272353142246 l mu 1 13 21.55894843635971 l mu 1 14 24.72602323954447 l mu 2 0 0.01886411574821 l mu 2 1 0.35893514996065 l mu 2 2 0.94629918754692 l mu 2 3 1.76201765644983 l mu 2 4 2.81418723624388 l mu 2 5 4.10656012645961 l mu 2 6 5.63661971875011 l mu 2 7 7.39522693820483 l mu 2 8 9.37222098331867 l mu 2 9 11.56227937764802 l mu 2 10 13.96620568880690 l mu 2 11 16.58651812641581 l mu 2 12 19.42296574188659 l mu 2 13 22.47308081363278 l mu 2 14 25.73538272482773 l mu 3 0 0.28356769151846 l mu 3 1 0.79082836114569 l mu 3 2 1.52992065308726 l mu 3 3 2.52537261496132 l mu 3 4 3.77387617788199 l mu 3 5 5.24455448415309 l mu 3 6 6.90574738554014 l mu 3 7 8.76686989748562 l mu 3 8 10.85796783647518 l mu 3 9 13.17480029051466 l mu 3 10 15.69647324015727 l mu 3 11 18.42566789792030 l mu 3 12 21.37436578841908 l mu 3 13 24.53786505596323 l mu 3 14 27.90962848781550 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15