***************************************************** ***************************************************** 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 # # Mg_opt.dat, Mg7b_1.pao # # # Mgfcc_opt.dat, Mg7b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Mg7.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Mg7.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 12 max.occupied.N 3 total.electron 12.0 valence.electron 8.0 # # parameters for solving 1D-differential equations # grid.xmin -8.5 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.5 # 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 0.800 # 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 1.20 # default=smallest_cutoff_vps local.origin.ratio 2.60 # 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 0.325 # default=1.0 pcc.ratio.origin 2.0 # 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 40.000 # 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=-109.0175267255087 (Hartree) NormRD= 0.0307871581206 SCF= 2 Eeigen=-109.5643934895334 (Hartree) NormRD= 0.0599071427467 SCF= 3 Eeigen=-109.5632907289571 (Hartree) NormRD= 0.0597964304337 SCF= 4 Eeigen=-108.9363357111288 (Hartree) NormRD= 0.0111456248070 SCF= 5 Eeigen=-108.7344075545559 (Hartree) NormRD= 0.0010668794069 SCF= 6 Eeigen=-108.6841557535904 (Hartree) NormRD= 0.0000605809731 SCF= 7 Eeigen=-108.6754922422253 (Hartree) NormRD= 0.0000022691781 SCF= 8 Eeigen=-108.6750397280805 (Hartree) NormRD= 0.0000000725654 SCF= 9 Eeigen=-108.6750111059829 (Hartree) NormRD= 0.0000000023520 SCF= 10 Eeigen=-108.6750934921021 (Hartree) NormRD= 0.0000000000949 SCF= 11 Eeigen=-108.6750916363292 (Hartree) NormRD= 0.0000000000042 SCF= 12 Eeigen=-108.6750928302429 (Hartree) NormRD= 0.0000000000035 SCF= 13 Eeigen=-108.6750928442251 (Hartree) NormRD= 0.0000000000035 SCF= 14 Eeigen=-108.6750928581855 (Hartree) NormRD= 0.0000000000035 SCF= 15 Eeigen=-108.6750928721251 (Hartree) NormRD= 0.0000000000034 SCF= 16 Eeigen=-108.6750928860446 (Hartree) NormRD= 0.0000000000034 SCF= 17 Eeigen=-108.6750928999446 (Hartree) NormRD= 0.0000000000034 SCF= 18 Eeigen=-108.6750929138237 (Hartree) NormRD= 0.0000000000034 SCF= 19 Eeigen=-108.6750929276828 (Hartree) NormRD= 0.0000000000034 SCF= 20 Eeigen=-108.6750929415225 (Hartree) NormRD= 0.0000000000034 SCF= 21 Eeigen=-108.6750929553423 (Hartree) NormRD= 0.0000000000034 SCF= 22 Eeigen=-108.6750929691409 (Hartree) NormRD= 0.0000000000034 SCF= 23 Eeigen=-108.6750929829212 (Hartree) NormRD= 0.0000000000034 SCF= 24 Eeigen=-108.6750929966811 (Hartree) NormRD= 0.0000000000034 SCF= 25 Eeigen=-108.6750930104204 (Hartree) NormRD= 0.0000000000034 SCF= 26 Eeigen=-108.6750930241412 (Hartree) NormRD= 0.0000000000034 SCF= 27 Eeigen=-108.6750930378416 (Hartree) NormRD= 0.0000000000034 SCF= 28 Eeigen=-108.6750930515219 (Hartree) NormRD= 0.0000000000033 SCF= 29 Eeigen=-108.6750930651833 (Hartree) NormRD= 0.0000000000033 SCF= 30 Eeigen=-108.6750930788249 (Hartree) NormRD= 0.0000000000033 SCF= 31 Eeigen=-108.6750930924464 (Hartree) NormRD= 0.0000000000033 SCF= 32 Eeigen=-108.6750931060485 (Hartree) NormRD= 0.0000000000033 SCF= 33 Eeigen=-108.6750931196315 (Hartree) NormRD= 0.0000000000033 SCF= 34 Eeigen=-108.6750931331935 (Hartree) NormRD= 0.0000000000033 SCF= 35 Eeigen=-108.6750931467373 (Hartree) NormRD= 0.0000000000033 SCF= 36 Eeigen=-108.6750931602611 (Hartree) NormRD= 0.0000000000033 SCF= 37 Eeigen=-108.6750931737655 (Hartree) NormRD= 0.0000000000033 SCF= 38 Eeigen=-108.6750931872512 (Hartree) NormRD= 0.0000000000033 SCF= 39 Eeigen=-108.6750932007165 (Hartree) NormRD= 0.0000000000033 SCF= 40 Eeigen=-108.6750932141621 (Hartree) NormRD= 0.0000000000033 SCF= 41 Eeigen=-108.6750932275897 (Hartree) NormRD= 0.0000000000032 SCF= 42 Eeigen=-108.6750932409971 (Hartree) NormRD= 0.0000000000032 SCF= 43 Eeigen=-108.6750932543856 (Hartree) NormRD= 0.0000000000032 SCF= 44 Eeigen=-108.6750932677541 (Hartree) NormRD= 0.0000000000032 SCF= 45 Eeigen=-108.6750932811043 (Hartree) NormRD= 0.0000000000032 SCF= 46 Eeigen=-108.6750932944355 (Hartree) NormRD= 0.0000000000032 SCF= 47 Eeigen=-108.6750933077473 (Hartree) NormRD= 0.0000000000032 SCF= 48 Eeigen=-108.6750933210401 (Hartree) NormRD= 0.0000000000032 SCF= 49 Eeigen=-108.6750933343119 (Hartree) NormRD= 0.0000000000032 SCF= 50 Eeigen=-108.6750933475663 (Hartree) NormRD= 0.0000000000032 SCF= 51 Eeigen=-108.6750933608011 (Hartree) NormRD= 0.0000000000032 SCF= 52 Eeigen=-108.6750933740172 (Hartree) NormRD= 0.0000000000032 SCF= 53 Eeigen=-108.6750933872146 (Hartree) NormRD= 0.0000000000032 SCF= 54 Eeigen=-108.6750934003922 (Hartree) NormRD= 0.0000000000032 SCF= 55 Eeigen=-108.6750934135517 (Hartree) NormRD= 0.0000000000031 SCF= 56 Eeigen=-108.6750934266921 (Hartree) NormRD= 0.0000000000031 SCF= 57 Eeigen=-108.6750934398139 (Hartree) NormRD= 0.0000000000031 SCF= 58 Eeigen=-108.6750934529174 (Hartree) NormRD= 0.0000000000031 SCF= 59 Eeigen=-108.6750934660014 (Hartree) NormRD= 0.0000000000031 SCF= 60 Eeigen=-108.6750934790658 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -46.2383880543596 n= 2 l= 0 -2.9023420566041 n= 2 l= 1 -1.6823920198747 n= 3 l= 0 -0.1496405689452 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -108.6750934790658 Ekin = 200.5531922414118 EHart = 96.2783431634922 Exc = -16.3458070680242 Eec = -480.7330674628087 Etot = Ekin + EHart + Exc + Eec Etot = -200.2473391259288 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.14964423011908 l mu 0 1 0.26570967730052 l mu 0 2 0.88401489151780 l mu 0 3 1.70990032799890 l mu 0 4 2.68615253823750 l mu 0 5 3.82792026629475 l mu 0 6 5.18615915091199 l mu 0 7 6.76765688121800 l mu 0 8 8.56073890636265 l mu 0 9 10.56475761504544 l mu 0 10 12.78146741587185 l mu 0 11 15.20940640232519 l mu 0 12 17.84819665016502 l mu 0 13 20.69861803075540 l mu 0 14 23.76038817456439 l mu 1 0 -1.68239851819742 l mu 1 1 0.00003342759849 l mu 1 2 0.40728309101120 l mu 1 3 1.06924291405047 l mu 1 4 1.98084905915270 l mu 1 5 3.13465243621683 l mu 1 6 4.52869343558497 l mu 1 7 6.15690141428462 l mu 1 8 8.01169040881817 l mu 1 9 10.08716639137661 l mu 1 10 12.37899433874573 l mu 1 11 14.88248589672980 l mu 1 12 17.59356683802379 l mu 1 13 20.51203484700536 l mu 1 14 23.64194811335645 l mu 2 0 0.17652559470495 l mu 2 1 0.59088405102050 l mu 2 2 1.21662142068145 l mu 2 3 2.04649698920972 l mu 2 4 3.09308215167243 l mu 2 5 4.36069536374473 l mu 2 6 5.84520545703837 l mu 2 7 7.54741000972830 l mu 2 8 9.47214490830302 l mu 2 9 11.62066416152397 l mu 2 10 13.99090939246738 l mu 2 11 16.58206136545678 l mu 2 12 19.39440614069051 l mu 2 13 22.42658052859047 l mu 2 14 25.67570627907769 l mu 3 0 0.38712965790325 l mu 3 1 0.94949084094242 l mu 3 2 1.75910539960829 l mu 3 3 2.80350821724176 l mu 3 4 4.06844969818040 l mu 3 5 5.52934342006489 l mu 3 6 7.17817523970171 l mu 3 7 9.03205521266074 l mu 3 8 11.10450356417899 l mu 3 9 13.39082542885660 l mu 3 10 15.88444980139162 l mu 3 11 18.58714593440497 l mu 3 12 21.50302125652412 l mu 3 13 24.63279076932155 l mu 3 14 27.97664207817817 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15