***************************************************** ***************************************************** 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 # # Ba_opt12.dat, Ba12a_1.pao # # # Babcc_opt12.dat, Ba12b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ba12.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ba12.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 56 max.occupied.N 6 total.electron 56.0 valence.electron 10.0 # # parameters for solving 1D-differential equations # grid.xmin -9.7 # 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 0.600 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-13 # 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 2.40 # 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 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 0.15 # 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 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 60.000 # default=20.000 (Hartree) num.of.partition 3000 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 0.5 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -1367.4497159352286 n= 2 l= 0 -216.1338731632122 n= 2 l= 1 -193.8916173189586 n= 3 l= 0 -45.6235902637341 n= 3 l= 1 -38.4837276835501 n= 3 l= 2 -28.0862074533654 n= 4 l= 0 -8.9492188878246 n= 4 l= 1 -6.6443703930655 n= 4 l= 2 -3.2913496826966 n= 5 l= 0 -1.2328305125818 n= 5 l= 1 -0.6850747894946 n= 6 l= 0 -0.1160416603985 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -5031.0148533169931 Ekin = 8630.8939459029934 EHart = 3161.7147087701451 Exc = -196.5907374969511 Eec = -19729.9168121733601 Etot = Ekin + EHart + Exc + Eec Etot = -8133.8988949971726 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -1.23283962244360 l mu 0 1 -0.11732855303743 l mu 0 2 -0.02794910227059 l mu 0 3 0.18524912010458 l mu 0 4 0.49675917525894 l mu 0 5 0.89644330027848 l mu 0 6 1.37811793617047 l mu 0 7 1.93686831520652 l mu 0 8 2.56788335306162 l mu 0 9 3.26687102585246 l mu 0 10 4.02921241896039 l mu 0 11 4.85111012293124 l mu 0 12 5.73220435714594 l mu 0 13 6.67606142741754 l mu 0 14 7.68760870757680 l mu 1 0 -0.68507895664861 l mu 1 1 -0.14396639968768 l mu 1 2 0.03148936507751 l mu 1 3 0.26675011323597 l mu 1 4 0.59324281943676 l mu 1 5 1.00586432368852 l mu 1 6 1.49903912157071 l mu 1 7 2.06866731222545 l mu 1 8 2.71078585246314 l mu 1 9 3.42283128659142 l mu 1 10 4.20338066301691 l mu 1 11 5.05169761690945 l mu 1 12 5.96823591726388 l mu 1 13 6.95439337173117 l mu 1 14 8.01126471931118 l mu 2 0 -0.25496656767542 l mu 2 1 -0.02162423370859 l mu 2 2 0.15483565944454 l mu 2 3 0.42760981170274 l mu 2 4 0.78202737431217 l mu 2 5 1.21515203015847 l mu 2 6 1.72400491253590 l mu 2 7 2.30660314803062 l mu 2 8 2.96158198385703 l mu 2 9 3.68867838917578 l mu 2 10 4.48889214610641 l mu 2 11 5.36254597178879 l mu 2 12 6.30860534805771 l mu 2 13 7.32580637155340 l mu 2 14 8.41360027967180 l mu 3 0 -0.45315496926957 l mu 3 1 0.02040606728102 l mu 3 2 0.17049228945648 l mu 3 3 0.40638746285803 l mu 3 4 0.71899939515345 l mu 3 5 1.11624554329554 l mu 3 6 1.59756354243314 l mu 3 7 2.16098963978998 l mu 3 8 2.80416802574669 l mu 3 9 3.52524612099195 l mu 3 10 4.32199552011800 l mu 3 11 5.19142708608527 l mu 3 12 6.13106218178688 l mu 3 13 7.14006982220729 l mu 3 14 8.21936002429226 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15