***************************************************** ***************************************************** 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 # # Co_opt.dat, Co10Sa_1.pao # # # Cofcc_opt.dat, Co10Sb_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Co10.0Sp Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Co10.0Sp # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 27 max.occupied.N 4 total.electron 27.0 valence.electron 15.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.0 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 10000 # 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-13 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 7 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 20 # 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 0.17 # 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 10.0 # 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 2000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -278.6771109678242 n= 2 l= 0 -32.8215640983900 n= 2 l= 1 -28.0923191186829 n= 3 l= 0 -3.5830326896530 n= 3 l= 1 -2.2387548217176 n= 3 l= 2 -0.1544664839455 n= 4 l= 0 -0.1594451535018 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -813.5450361792031 Ekin = 1411.8906316445784 EHart = 597.0188801215581 Exc = -59.5665800306094 Eec = -3342.3427695657010 Etot = Ekin + EHart + Exc + Eec Etot = -1392.9998378301739 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.15944568717803 l mu 0 1 0.07275524643018 l mu 0 2 0.35254762615472 l mu 0 3 0.75650695187094 l mu 0 4 1.27374919043199 l mu 0 5 1.88943125565785 l mu 0 6 2.58708313160997 l mu 0 7 3.35768588634158 l mu 0 8 4.21159489194839 l mu 0 9 5.16763560524809 l mu 0 10 6.23259009221772 l mu 0 11 7.40310549703163 l mu 0 12 8.67591720085047 l mu 0 13 10.05085776890437 l mu 0 14 11.52867637750552 l mu 1 0 -2.23875568833667 l mu 1 1 -0.02154304070158 l mu 1 2 0.15546764215055 l mu 1 3 0.45568340755462 l mu 1 4 0.87789879400899 l mu 1 5 1.41865237049532 l mu 1 6 2.07458451675141 l mu 1 7 2.84280612995920 l mu 1 8 3.72102658034753 l mu 1 9 4.70733401666021 l mu 1 10 5.80014062210995 l mu 1 11 6.99821571821378 l mu 1 12 8.30072653099908 l mu 1 13 9.70724684110166 l mu 1 14 11.21769816908524 l mu 2 0 -0.15446739138275 l mu 2 1 0.10349827022293 l mu 2 2 0.32868843344886 l mu 2 3 0.67006025418810 l mu 2 4 1.12818815394972 l mu 2 5 1.70153169319195 l mu 2 6 2.39047700600626 l mu 2 7 3.19453707541023 l mu 2 8 4.11219612137602 l mu 2 9 5.14102368335193 l mu 2 10 6.27787067668021 l mu 2 11 7.51930292264106 l mu 2 12 8.86233522450713 l mu 2 13 10.30535179484533 l mu 2 14 11.84875011913014 l mu 3 0 0.19358896028323 l mu 3 1 0.46198595491484 l mu 3 2 0.82647358174360 l mu 3 3 1.28897684235093 l mu 3 4 1.84655329227274 l mu 3 5 2.49937601025939 l mu 3 6 3.24990809992849 l mu 3 7 4.10165760043063 l mu 3 8 5.05823518230025 l mu 3 9 6.12252960884734 l mu 3 10 7.29628574111832 l mu 3 11 8.58004910136547 l mu 3 12 9.97335091116751 l mu 3 13 11.47502081450292 l mu 3 14 13.08354411821822 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15