***************************************************** ***************************************************** 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 # # Sc_opt.dat, Sc9a_1.pao # # # Scfcc_opt.dat, Sc9b_1.pao # # # Sc2_opt.dat, Sc9c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Sc9.0p Log.print off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Sc9.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 21 max.occupied.N 4 total.electron 21.0 valence.electron 11.0 # # 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 7 Blochl.projector.num 4 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.40 # 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 9.0 # 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 2200 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-457.9419473697710 (Hartree) NormRD= 1.0860666089293 SCF= 2 Eeigen=-458.4102432188881 (Hartree) NormRD= 1.2369924671128 SCF= 3 Eeigen=-458.4064468483052 (Hartree) NormRD= 1.2356780139636 SCF= 4 Eeigen=-453.6362041323939 (Hartree) NormRD= 0.0499399218479 SCF= 5 Eeigen=-456.2020241858832 (Hartree) NormRD= 0.0069111779200 SCF= 6 Eeigen=-454.4633599882325 (Hartree) NormRD= 0.0016171852626 SCF= 7 Eeigen=-455.5529126540958 (Hartree) NormRD= 0.0006601165305 SCF= 8 Eeigen=-454.8545978374928 (Hartree) NormRD= 0.0002647883382 SCF= 9 Eeigen=-455.2986803802505 (Hartree) NormRD= 0.0001078868674 SCF= 10 Eeigen=-455.0147573189383 (Hartree) NormRD= 0.0000439390792 SCF= 11 Eeigen=-455.1956367095236 (Hartree) NormRD= 0.0000178714654 SCF= 12 Eeigen=-455.0801206821960 (Hartree) NormRD= 0.0000072792692 SCF= 13 Eeigen=-455.1537737156480 (Hartree) NormRD= 0.0000029618681 SCF= 14 Eeigen=-455.1067619956402 (Hartree) NormRD= 0.0000012060035 SCF= 15 Eeigen=-455.1367479330563 (Hartree) NormRD= 0.0000004908340 SCF= 16 Eeigen=-455.1176130082983 (Hartree) NormRD= 0.0000001998235 SCF= 17 Eeigen=-455.1298199730135 (Hartree) NormRD= 0.0000000813351 SCF= 18 Eeigen=-455.1220311616385 (Hartree) NormRD= 0.0000000331101 SCF= 19 Eeigen=-455.1270003180877 (Hartree) NormRD= 0.0000000134776 SCF= 20 Eeigen=-455.1238298237901 (Hartree) NormRD= 0.0000000054863 SCF= 21 Eeigen=-455.1258526147147 (Hartree) NormRD= 0.0000000022333 SCF= 22 Eeigen=-455.1245620266558 (Hartree) NormRD= 0.0000000009091 SCF= 23 Eeigen=-455.1253854386485 (Hartree) NormRD= 0.0000000003701 SCF= 24 Eeigen=-455.1249078440952 (Hartree) NormRD= 0.0000000000885 SCF= 25 Eeigen=-455.1249942883263 (Hartree) NormRD= 0.0000000000178 SCF= 26 Eeigen=-455.1249977239868 (Hartree) NormRD= 0.0000000000161 SCF= 27 Eeigen=-455.1249978611648 (Hartree) NormRD= 0.0000000000161 SCF= 28 Eeigen=-455.1249979980440 (Hartree) NormRD= 0.0000000000160 SCF= 29 Eeigen=-455.1249981346438 (Hartree) NormRD= 0.0000000000159 SCF= 30 Eeigen=-455.1249982709674 (Hartree) NormRD= 0.0000000000159 SCF= 31 Eeigen=-455.1249984070095 (Hartree) NormRD= 0.0000000000158 SCF= 32 Eeigen=-455.1249985427725 (Hartree) NormRD= 0.0000000000158 SCF= 33 Eeigen=-455.1249986782569 (Hartree) NormRD= 0.0000000000157 SCF= 34 Eeigen=-455.1249988134671 (Hartree) NormRD= 0.0000000000156 SCF= 35 Eeigen=-455.1249989483983 (Hartree) NormRD= 0.0000000000156 SCF= 36 Eeigen=-455.1249990830507 (Hartree) NormRD= 0.0000000000155 SCF= 37 Eeigen=-455.1249992174309 (Hartree) NormRD= 0.0000000000154 SCF= 38 Eeigen=-455.1249993515339 (Hartree) NormRD= 0.0000000000154 SCF= 39 Eeigen=-455.1249994853616 (Hartree) NormRD= 0.0000000000153 SCF= 40 Eeigen=-455.1249996189178 (Hartree) NormRD= 0.0000000000152 SCF= 41 Eeigen=-455.1249997522012 (Hartree) NormRD= 0.0000000000152 SCF= 42 Eeigen=-455.1249998852110 (Hartree) NormRD= 0.0000000000151 SCF= 43 Eeigen=-455.1250000179468 (Hartree) NormRD= 0.0000000000151 SCF= 44 Eeigen=-455.1250001504134 (Hartree) NormRD= 0.0000000000150 SCF= 45 Eeigen=-455.1250002826069 (Hartree) NormRD= 0.0000000000149 SCF= 46 Eeigen=-455.1250004145326 (Hartree) NormRD= 0.0000000000149 SCF= 47 Eeigen=-455.1250005461841 (Hartree) NormRD= 0.0000000000148 SCF= 48 Eeigen=-455.1250006775666 (Hartree) NormRD= 0.0000000000148 SCF= 49 Eeigen=-455.1250008086807 (Hartree) NormRD= 0.0000000000147 SCF= 50 Eeigen=-455.1250009395273 (Hartree) NormRD= 0.0000000000146 SCF= 51 Eeigen=-455.1250010701050 (Hartree) NormRD= 0.0000000000146 SCF= 52 Eeigen=-455.1250012004165 (Hartree) NormRD= 0.0000000000145 SCF= 53 Eeigen=-455.1250013304611 (Hartree) NormRD= 0.0000000000145 SCF= 54 Eeigen=-455.1250014602384 (Hartree) NormRD= 0.0000000000144 SCF= 55 Eeigen=-455.1250015897523 (Hartree) NormRD= 0.0000000000143 SCF= 56 Eeigen=-455.1250017189979 (Hartree) NormRD= 0.0000000000143 SCF= 57 Eeigen=-455.1250018479806 (Hartree) NormRD= 0.0000000000142 SCF= 58 Eeigen=-455.1250019766975 (Hartree) NormRD= 0.0000000000142 SCF= 59 Eeigen=-455.1250021051535 (Hartree) NormRD= 0.0000000000141 SCF= 60 Eeigen=-455.1250022333440 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -161.4969686044959 n= 2 l= 0 -17.4125530550135 n= 2 l= 1 -14.2548947231687 n= 3 l= 0 -2.0115048247523 n= 3 l= 1 -1.2254017934021 n= 3 l= 2 -0.1096525283096 n= 4 l= 0 -0.1457588185433 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -455.1250022333440 Ekin = 770.0407034463593 EHart = 320.2021037786180 Exc = -38.8790379745499 Eec = -1815.3391709122236 Etot = Ekin + EHart + Exc + Eec Etot = -763.9754016617961 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -2.01152456182975 l mu 0 1 -0.14805101641713 l mu 0 2 0.12977730363284 l mu 0 3 0.51766855662406 l mu 0 4 1.06698925495270 l mu 0 5 1.76425873936583 l mu 0 6 2.60130399077073 l mu 0 7 3.56978391958114 l mu 0 8 4.66213311698529 l mu 0 9 5.87317345564901 l mu 0 10 7.20032980661508 l mu 0 11 8.64426330951186 l mu 0 12 10.20936892844783 l mu 0 13 11.90161245429768 l mu 0 14 13.72488053247419 l mu 1 0 -1.22540403287623 l mu 1 1 -0.03757010248531 l mu 1 2 0.21948907744307 l mu 1 3 0.63064101767089 l mu 1 4 1.19309093726144 l mu 1 5 1.89994151066469 l mu 1 6 2.74603400798790 l mu 1 7 3.72694795430166 l mu 1 8 4.83918472079756 l mu 1 9 6.08160120039270 l mu 1 10 7.45421262909281 l mu 1 11 8.95663683256970 l mu 1 12 10.58809449726462 l mu 1 13 12.34804168150770 l mu 1 14 14.23610447962154 l mu 2 0 -0.10965158517408 l mu 2 1 0.11596938880361 l mu 2 2 0.40768050241548 l mu 2 3 0.85395213388588 l mu 2 4 1.43855223719130 l mu 2 5 2.16381345293836 l mu 2 6 3.03154091570166 l mu 2 7 4.04165287766853 l mu 2 8 5.19101460521845 l mu 2 9 6.47582133969172 l mu 2 10 7.89280275515012 l mu 2 11 9.43910837656533 l mu 2 12 11.11265350085772 l mu 2 13 12.91311254651392 l mu 2 14 14.84195323971346 l mu 3 0 0.20723796521355 l mu 3 1 0.51344367898704 l mu 3 2 0.94850915294468 l mu 3 3 1.49477859253927 l mu 3 4 2.16045048783263 l mu 3 5 2.95410066974736 l mu 3 6 3.87787224402245 l mu 3 7 4.93131796856608 l mu 3 8 6.11596650094219 l mu 3 9 7.43310973269229 l mu 3 10 8.88263738280455 l mu 3 11 10.46454424270673 l mu 3 12 12.17937549606074 l mu 3 13 14.02730576389373 l mu 3 14 16.00787360466010 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15