***************************************************** ***************************************************** 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 # # K_opt12.dat, K12a_1.pao # # # Kbcc_opt12.dat, K12b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name K12.0p Log.print off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile K12.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 19 max.occupied.N 4 total.electron 19.0 valence.electron 9.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # 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 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 7 # 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 4 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.30 # default=smallest_cutoff_vps local.origin.ratio 2.20 # 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 100 # 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 0.06 # default=1.0 pcc.ratio.origin 8.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 12.0 # 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 60.000 # default=20.000 (Hartree) num.of.partition 2200 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 0.2 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -129.3663226901382 n= 2 l= 0 -12.9766685805326 n= 2 l= 1 -10.2876807253627 n= 3 l= 0 -1.2934977650525 n= 3 l= 1 -0.6866484171799 n= 4 l= 0 -0.0815186191207 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -353.2004715458231 Ekin = 605.7367413190105 EHart = 258.5385540294702 Exc = -33.3441336191250 Eec = -1432.9571891693222 Etot = Ekin + EHart + Exc + Eec Etot = -602.0260274399666 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -1.29351501053814 l mu 0 1 -0.08191313908453 l mu 0 2 0.02954353014815 l mu 0 3 0.23658725082069 l mu 0 4 0.53607668454212 l mu 0 5 0.92090910525431 l mu 0 6 1.38557299915801 l mu 0 7 1.92728489422353 l mu 0 8 2.54471038407107 l mu 0 9 3.23648469912040 l mu 0 10 3.99987629699019 l mu 0 11 4.83213120458534 l mu 0 12 5.73151924206238 l mu 0 13 6.69648868372740 l mu 0 14 7.72557437786610 l mu 1 0 -0.68665183429119 l mu 1 1 -0.06058429390167 l mu 1 2 0.08469681643370 l mu 1 3 0.30717310939101 l mu 1 4 0.61423976619898 l mu 1 5 1.00463902042486 l mu 1 6 1.47327771319087 l mu 1 7 2.01690130402849 l mu 1 8 2.63441076165860 l mu 1 9 3.32575660853598 l mu 1 10 4.08987126863879 l mu 1 11 4.92550820261572 l mu 1 12 5.83269853743699 l mu 1 13 6.81183065675821 l mu 1 14 7.86273253817570 l mu 2 0 -0.04779346912085 l mu 2 1 0.04480479522600 l mu 2 2 0.20601868678373 l mu 2 3 0.45293926716297 l mu 2 4 0.77244517846672 l mu 2 5 1.16784274006780 l mu 2 6 1.64100669869809 l mu 2 7 2.19052413377974 l mu 2 8 2.81554114729883 l mu 2 9 3.51699631857365 l mu 2 10 4.29521936167775 l mu 2 11 5.14890892002557 l mu 2 12 6.07691040143310 l mu 2 13 7.07864713288376 l mu 2 14 8.15323876915850 l mu 3 0 0.08528547854125 l mu 3 1 0.26251575096799 l mu 3 2 0.52482795764575 l mu 3 3 0.86267458577316 l mu 3 4 1.27740119625823 l mu 3 5 1.76334021491873 l mu 3 6 2.30652992179747 l mu 3 7 2.89983568338424 l mu 3 8 3.55810893089711 l mu 3 9 4.29834172547079 l mu 3 10 5.11923628479195 l mu 3 11 6.01296467083176 l mu 3 12 6.97690089473231 l mu 3 13 8.01368823678946 l mu 3 14 9.12586787666538 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15