***************************************************** ***************************************************** 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 3 # # As_opt.dat, As7.0opt1.pao # # # As2_opt.dat, a part of As7.0opt2.pao # # # As2_g_opt.dat, a part of As7.0opt3.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name As7.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile As7.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 33 max.occupied.N 4 total.electron 33.0 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 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 0.500 # 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 3 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.70 # 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 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 0.8 # default=1.0 pcc.ratio.origin 6.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # 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 1000 # default=300 matching.point.ratio 0.75 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -430.3509631884821 n= 2 l= 0 -54.5822122853558 n= 2 l= 1 -47.8718609536984 n= 3 l= 0 -6.9713639030429 n= 3 l= 1 -4.8938154193558 n= 3 l= 2 -1.4765534194471 n= 4 l= 0 -0.5188946359356 n= 4 l= 1 -0.1770686350282 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1316.7376663635130 Ekin = 2306.7312191394149 EHart = 968.6269534837181 Exc = -83.9129517706495 Eec = -5451.9368387613085 Etot = Ekin + EHart + Exc + Eec Etot = -2260.4916179088250 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.51889832924844 l mu 0 1 0.10851014135527 l mu 0 2 0.67113725691026 l mu 0 3 1.50856119334858 l mu 0 4 2.57623326558321 l mu 0 5 3.83736868479742 l mu 0 6 5.25698725107800 l mu 0 7 6.83105757766103 l mu 0 8 8.59642633960912 l mu 0 9 10.58365743815935 l mu 0 10 12.79318108665716 l mu 0 11 15.21667155889474 l mu 0 12 17.85171487553692 l mu 0 13 20.69959947265821 l mu 0 14 23.76025021519686 l mu 1 0 -0.17706822528239 l mu 1 1 0.24346979792742 l mu 1 2 0.84934470510169 l mu 1 3 1.70530441618667 l mu 1 4 2.77729190575454 l mu 1 5 4.04170267268754 l mu 1 6 5.49827330347727 l mu 1 7 7.16793482343917 l mu 1 8 9.06399675758736 l mu 1 9 11.18052219381253 l mu 1 10 13.50614750501913 l mu 1 11 16.03750143107757 l mu 1 12 18.77918708648143 l mu 1 13 21.73503788211598 l mu 1 14 24.90374574661060 l mu 2 0 -1.47655575070094 l mu 2 1 0.16946230810919 l mu 2 2 0.58336401196507 l mu 2 3 1.28183132694362 l mu 2 4 2.24427468152190 l mu 2 5 3.46237768627577 l mu 2 6 4.92692906314191 l mu 2 7 6.62673172439360 l mu 2 8 8.54825438638650 l mu 2 9 10.67840173515522 l mu 2 10 13.01033736371315 l mu 2 11 15.54836320310876 l mu 2 12 18.30477889702176 l mu 2 13 21.28964717407098 l mu 2 14 24.50403651494222 l mu 3 0 0.38430175208037 l mu 3 1 0.90239573832904 l mu 3 2 1.64309955530518 l mu 3 3 2.62215184543093 l mu 3 4 3.84344275846644 l mu 3 5 5.29979205639135 l mu 3 6 6.97669250895623 l mu 3 7 8.85576516341525 l mu 3 8 10.92245509604315 l mu 3 9 13.17675635614303 l mu 3 10 15.63467675913777 l mu 3 11 18.31388967442653 l mu 3 12 21.22069474616062 l mu 3 13 24.35138899792200 l mu 3 14 27.70006068283795 l mu 4 0 0.60271147057599 l mu 4 1 1.26641417533672 l mu 4 2 2.13170608030506 l mu 4 3 3.21364881051812 l mu 4 4 4.52255182383245 l mu 4 5 6.06445978789906 l mu 4 6 7.83879736646961 l mu 4 7 9.83842982753391 l mu 4 8 12.05131059073369 l mu 4 9 14.46433613135803 l mu 4 10 17.06937491227065 l mu 4 11 19.86829873820128 l mu 4 12 22.87136067992511 l mu 4 13 26.08912488740890 l mu 4 14 29.52627658274168 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15