***************************************************** ***************************************************** 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 # # Sr_opt14.dat, Sr14a_1.pao # # # Srfcc_opt14.dat, Sr14b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrentDir ./ # default=./ System.Name Sr14.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Sr14.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 38 max.occupied.N 5 total.electron 38.0 valence.electron 10.0 # # parameters for solving 1D-differential equations # grid.xmin -9.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.6 # 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 1.90 # 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 0.25 # default=1.0 pcc.ratio.origin 10.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 14.0 # 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 3200 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 1.0 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-2462.8313241828118 (Hartree) NormRD=8902.9290398030171 SCF= 2 Eeigen=-2220.5226964738458 (Hartree) NormRD=8484.3132271529976 SCF= 3 Eeigen=-2215.1032026789831 (Hartree) NormRD=8105.5429822462902 SCF= 4 Eeigen=-2185.4418796238124 (Hartree) NormRD=2023.0454705756929 SCF= 5 Eeigen=-1943.2178103486976 (Hartree) NormRD=282.8764512764216 SCF= 6 Eeigen=-1886.6065537111263 (Hartree) NormRD= 40.3113534731492 SCF= 7 Eeigen=-1889.6746101109068 (Hartree) NormRD= 5.8922490993313 SCF= 8 Eeigen=-1887.8171378735037 (Hartree) NormRD= 0.8813974598058 SCF= 9 Eeigen=-1887.7406145366006 (Hartree) NormRD= 0.1339882436153 SCF= 10 Eeigen=-1887.6831031261111 (Hartree) NormRD= 0.0205496349325 SCF= 11 Eeigen=-1887.6916741715722 (Hartree) NormRD= 0.0031731090333 SCF= 12 Eeigen=-1887.6998449337648 (Hartree) NormRD= 0.0004915493433 SCF= 13 Eeigen=-1887.7063155623732 (Hartree) NormRD= 0.0000762978124 SCF= 14 Eeigen=-1887.7101047290673 (Hartree) NormRD= 0.0000118511355 SCF= 15 Eeigen=-1887.7121974484635 (Hartree) NormRD= 0.0000018412079 SCF= 16 Eeigen=-1887.7132937620597 (Hartree) NormRD= 0.0000002860366 SCF= 17 Eeigen=-1887.7138532369181 (Hartree) NormRD= 0.0000000444371 SCF= 18 Eeigen=-1887.7141332669694 (Hartree) NormRD= 0.0000000069055 SCF= 19 Eeigen=-1887.7142716482524 (Hartree) NormRD= 0.0000000010740 SCF= 20 Eeigen=-1887.7143394172265 (Hartree) NormRD= 0.0000000001673 SCF= 21 Eeigen=-1887.7143723899574 (Hartree) NormRD= 0.0000000000261 SCF= 22 Eeigen=-1887.7143750606429 (Hartree) NormRD= 0.0000000000211 SCF= 23 Eeigen=-1887.7143751244269 (Hartree) NormRD= 0.0000000000210 SCF= 24 Eeigen=-1887.7143751486760 (Hartree) NormRD= 0.0000000000210 SCF= 25 Eeigen=-1887.7143751728991 (Hartree) NormRD= 0.0000000000209 SCF= 26 Eeigen=-1887.7143751971089 (Hartree) NormRD= 0.0000000000209 SCF= 27 Eeigen=-1887.7143752212846 (Hartree) NormRD= 0.0000000000208 SCF= 28 Eeigen=-1887.7143752454408 (Hartree) NormRD= 0.0000000000208 SCF= 29 Eeigen=-1887.7143752695774 (Hartree) NormRD= 0.0000000000208 SCF= 30 Eeigen=-1887.7143752936934 (Hartree) NormRD= 0.0000000000207 SCF= 31 Eeigen=-1887.7143753177870 (Hartree) NormRD= 0.0000000000207 SCF= 32 Eeigen=-1887.7143753418609 (Hartree) NormRD= 0.0000000000206 SCF= 33 Eeigen=-1887.7143753659132 (Hartree) NormRD= 0.0000000000206 SCF= 34 Eeigen=-1887.7143753899479 (Hartree) NormRD= 0.0000000000206 SCF= 35 Eeigen=-1887.7143754139561 (Hartree) NormRD= 0.0000000000205 SCF= 36 Eeigen=-1887.7143754379592 (Hartree) NormRD= 0.0000000000205 SCF= 37 Eeigen=-1887.7143754619328 (Hartree) NormRD= 0.0000000000204 SCF= 38 Eeigen=-1887.7143754858839 (Hartree) NormRD= 0.0000000000204 SCF= 39 Eeigen=-1887.7143755098159 (Hartree) NormRD= 0.0000000000203 SCF= 40 Eeigen=-1887.7143755337215 (Hartree) NormRD= 0.0000000000203 SCF= 41 Eeigen=-1887.7143755576062 (Hartree) NormRD= 0.0000000000203 SCF= 42 Eeigen=-1887.7143755814723 (Hartree) NormRD= 0.0000000000202 SCF= 43 Eeigen=-1887.7143756053208 (Hartree) NormRD= 0.0000000000202 SCF= 44 Eeigen=-1887.7143756291448 (Hartree) NormRD= 0.0000000000201 SCF= 45 Eeigen=-1887.7143756529626 (Hartree) NormRD= 0.0000000000201 SCF= 46 Eeigen=-1887.7143756767518 (Hartree) NormRD= 0.0000000000201 SCF= 47 Eeigen=-1887.7143757005126 (Hartree) NormRD= 0.0000000000200 SCF= 48 Eeigen=-1887.7143757242618 (Hartree) NormRD= 0.0000000000200 SCF= 49 Eeigen=-1887.7143757479873 (Hartree) NormRD= 0.0000000000199 SCF= 50 Eeigen=-1887.7143757716869 (Hartree) NormRD= 0.0000000000199 SCF= 51 Eeigen=-1887.7143757953818 (Hartree) NormRD= 0.0000000000199 SCF= 52 Eeigen=-1887.7143758190498 (Hartree) NormRD= 0.0000000000198 SCF= 53 Eeigen=-1887.7143758426905 (Hartree) NormRD= 0.0000000000198 SCF= 54 Eeigen=-1887.7143758663187 (Hartree) NormRD= 0.0000000000197 SCF= 55 Eeigen=-1887.7143758899281 (Hartree) NormRD= 0.0000000000197 SCF= 56 Eeigen=-1887.7143759135213 (Hartree) NormRD= 0.0000000000197 SCF= 57 Eeigen=-1887.7143759370886 (Hartree) NormRD= 0.0000000000196 SCF= 58 Eeigen=-1887.7143759606324 (Hartree) NormRD= 0.0000000000196 SCF= 59 Eeigen=-1887.7143759841510 (Hartree) NormRD= 0.0000000000195 SCF= 60 Eeigen=-1887.7143760076601 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -585.1757484531065 n= 2 l= 0 -79.2411534001539 n= 2 l= 1 -70.4312463755359 n= 3 l= 0 -12.2562849756484 n= 3 l= 1 -9.4095252537800 n= 3 l= 2 -4.7031953808091 n= 4 l= 0 -1.5017198742233 n= 4 l= 1 -0.8382447318199 n= 5 l= 0 -0.1292553132446 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1887.7143760076601 Ekin = 3266.4408609894294 EHart = 1322.5459488671152 Exc = -104.7390702628442 Eec = -7663.2973232679115 Etot = Ekin + EHart + Exc + Eec Etot = -3179.0495836742111 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -1.50173325480117 l mu 0 1 -0.13046232462718 l mu 0 2 -0.13772019129192 l mu 0 3 0.00425803247767 l mu 0 4 0.20279126233112 l mu 0 5 0.46981399741764 l mu 0 6 0.79948238506840 l mu 0 7 1.18889184249494 l mu 0 8 1.63583042651566 l mu 0 9 2.13824950462261 l mu 0 10 2.69439763031736 l mu 0 11 3.30278260294751 l mu 0 12 3.96186884517056 l mu 0 13 4.66997089508872 l mu 0 14 5.42556512971099 l mu 1 0 -0.83825118913590 l mu 1 1 -0.29396617488461 l mu 1 2 -0.08930911214889 l mu 1 3 0.05696894991685 l mu 1 4 0.26767313483594 l mu 1 5 0.54435452472674 l mu 1 6 0.88250020431609 l mu 1 7 1.27964778750428 l mu 1 8 1.73413808484032 l mu 1 9 2.24441758110072 l mu 1 10 2.80912890172571 l mu 1 11 3.42734222274767 l mu 1 12 4.09841415560981 l mu 1 13 4.82172020443645 l mu 1 14 5.59659543095372 l mu 2 0 -0.52849234066278 l mu 2 1 -0.12804543697765 l mu 2 2 -0.00460132544416 l mu 2 3 0.16672760976899 l mu 2 4 0.40070518856842 l mu 2 5 0.69319339417756 l mu 2 6 1.04258054901441 l mu 2 7 1.44744671710244 l mu 2 8 1.90690149961081 l mu 2 9 2.42023847432988 l mu 2 10 2.98668251397054 l mu 2 11 3.60582339354814 l mu 2 12 4.27790366232564 l mu 2 13 5.00350718085661 l mu 2 14 5.78308397479193 l mu 3 0 -0.06358773797165 l mu 3 1 0.03183285795182 l mu 3 2 0.17782229123050 l mu 3 3 0.37022327629882 l mu 3 4 0.61538728143849 l mu 3 5 0.91728781122143 l mu 3 6 1.27474700921915 l mu 3 7 1.68687032543846 l mu 3 8 2.15351743113442 l mu 3 9 2.67527123310143 l mu 3 10 3.25262728515343 l mu 3 11 3.88546632105599 l mu 3 12 4.57345292076248 l mu 3 13 5.31644223340288 l mu 3 14 6.11439862612827 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15