***************************************************** ***************************************************** 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 # # K_opt.dat, K10a_1.pao # # # Kbcc_opt.dat, K10b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name K10.0p Log.print off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile K10.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 19 max.occupied.N 4 total.electron 19.0 valence.electron 9.0 # # 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 6 Blochl.projector.num 4 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.40 # 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 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 0.06 # 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 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 2200 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-353.2707123010024 (Hartree) NormRD= 0.5410704914240 SCF= 2 Eeigen=-353.8034270931749 (Hartree) NormRD= 0.6532179148115 SCF= 3 Eeigen=-353.8035440498628 (Hartree) NormRD= 0.6525292780098 SCF= 4 Eeigen=-352.9403834779762 (Hartree) NormRD= 0.0241285412949 SCF= 5 Eeigen=-353.0964475959220 (Hartree) NormRD= 0.0009458538371 SCF= 6 Eeigen=-353.0058515203000 (Hartree) NormRD= 0.0000340930721 SCF= 7 Eeigen=-353.0417186220467 (Hartree) NormRD= 0.0000021882360 SCF= 8 Eeigen=-353.0258531529778 (Hartree) NormRD= 0.0000001690902 SCF= 9 Eeigen=-353.0326935770247 (Hartree) NormRD= 0.0000000294616 SCF= 10 Eeigen=-353.0297543107284 (Hartree) NormRD= 0.0000000048493 SCF= 11 Eeigen=-353.0310315947921 (Hartree) NormRD= 0.0000000009266 SCF= 12 Eeigen=-353.0304831207810 (Hartree) NormRD= 0.0000000001698 SCF= 13 Eeigen=-353.0307036214371 (Hartree) NormRD= 0.0000000000183 SCF= 14 Eeigen=-353.0306914444241 (Hartree) NormRD= 0.0000000000110 SCF= 15 Eeigen=-353.0306912722666 (Hartree) NormRD= 0.0000000000109 SCF= 16 Eeigen=-353.0306911976473 (Hartree) NormRD= 0.0000000000108 SCF= 17 Eeigen=-353.0306911231543 (Hartree) NormRD= 0.0000000000108 SCF= 18 Eeigen=-353.0306910487989 (Hartree) NormRD= 0.0000000000108 SCF= 19 Eeigen=-353.0306909745744 (Hartree) NormRD= 0.0000000000107 SCF= 20 Eeigen=-353.0306909004892 (Hartree) NormRD= 0.0000000000107 SCF= 21 Eeigen=-353.0306908265368 (Hartree) NormRD= 0.0000000000107 SCF= 22 Eeigen=-353.0306907527123 (Hartree) NormRD= 0.0000000000106 SCF= 23 Eeigen=-353.0306906790234 (Hartree) NormRD= 0.0000000000106 SCF= 24 Eeigen=-353.0306906054628 (Hartree) NormRD= 0.0000000000105 SCF= 25 Eeigen=-353.0306905320326 (Hartree) NormRD= 0.0000000000105 SCF= 26 Eeigen=-353.0306904587349 (Hartree) NormRD= 0.0000000000105 SCF= 27 Eeigen=-353.0306903855749 (Hartree) NormRD= 0.0000000000104 SCF= 28 Eeigen=-353.0306903125396 (Hartree) NormRD= 0.0000000000104 SCF= 29 Eeigen=-353.0306902396418 (Hartree) NormRD= 0.0000000000104 SCF= 30 Eeigen=-353.0306901668691 (Hartree) NormRD= 0.0000000000103 SCF= 31 Eeigen=-353.0306900942309 (Hartree) NormRD= 0.0000000000103 SCF= 32 Eeigen=-353.0306900217227 (Hartree) NormRD= 0.0000000000102 SCF= 33 Eeigen=-353.0306899493459 (Hartree) NormRD= 0.0000000000102 SCF= 34 Eeigen=-353.0306898770999 (Hartree) NormRD= 0.0000000000102 SCF= 35 Eeigen=-353.0306898049754 (Hartree) NormRD= 0.0000000000101 SCF= 36 Eeigen=-353.0306897329805 (Hartree) NormRD= 0.0000000000101 SCF= 37 Eeigen=-353.0306896611154 (Hartree) NormRD= 0.0000000000101 SCF= 38 Eeigen=-353.0306895893856 (Hartree) NormRD= 0.0000000000100 SCF= 39 Eeigen=-353.0306895177798 (Hartree) NormRD= 0.0000000000100 SCF= 40 Eeigen=-353.0306894463064 (Hartree) NormRD= 0.0000000000100 SCF= 41 Eeigen=-353.0306893749615 (Hartree) NormRD= 0.0000000000099 SCF= 42 Eeigen=-353.0306893037424 (Hartree) NormRD= 0.0000000000099 SCF= 43 Eeigen=-353.0306892326452 (Hartree) NormRD= 0.0000000000098 SCF= 44 Eeigen=-353.0306891616825 (Hartree) NormRD= 0.0000000000098 SCF= 45 Eeigen=-353.0306890908405 (Hartree) NormRD= 0.0000000000098 SCF= 46 Eeigen=-353.0306890201316 (Hartree) NormRD= 0.0000000000097 SCF= 47 Eeigen=-353.0306889495494 (Hartree) NormRD= 0.0000000000097 SCF= 48 Eeigen=-353.0306888790864 (Hartree) NormRD= 0.0000000000097 SCF= 49 Eeigen=-353.0306888087513 (Hartree) NormRD= 0.0000000000096 SCF= 50 Eeigen=-353.0306887385483 (Hartree) NormRD= 0.0000000000096 SCF= 51 Eeigen=-353.0306886684648 (Hartree) NormRD= 0.0000000000096 SCF= 52 Eeigen=-353.0306885985064 (Hartree) NormRD= 0.0000000000095 SCF= 53 Eeigen=-353.0306885286802 (Hartree) NormRD= 0.0000000000095 SCF= 54 Eeigen=-353.0306884589799 (Hartree) NormRD= 0.0000000000095 SCF= 55 Eeigen=-353.0306883894040 (Hartree) NormRD= 0.0000000000094 SCF= 56 Eeigen=-353.0306883199455 (Hartree) NormRD= 0.0000000000094 SCF= 57 Eeigen=-353.0306882506182 (Hartree) NormRD= 0.0000000000094 SCF= 58 Eeigen=-353.0306881814099 (Hartree) NormRD= 0.0000000000093 SCF= 59 Eeigen=-353.0306881123257 (Hartree) NormRD= 0.0000000000093 SCF= 60 Eeigen=-353.0306880433649 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -129.3574414976189 n= 2 l= 0 -12.9675461843273 n= 2 l= 1 -10.2785252140336 n= 3 l= 0 -1.2846051964951 n= 3 l= 1 -0.6778857065699 n= 4 l= 0 -0.0730367628614 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -353.0306880433649 Ekin = 605.7618216794720 EHart = 258.7068183032407 Exc = -33.3513924457407 Eec = -1433.1394734505341 Etot = Ekin + EHart + Exc + Eec Etot = -602.0222259135621 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -1.28462196630335 l mu 0 1 -0.07347084515152 l mu 0 2 0.13626098277815 l mu 0 3 0.45876607891479 l mu 0 4 0.91480991876121 l mu 0 5 1.48946329936876 l mu 0 6 2.17642959020751 l mu 0 7 2.97270061430520 l mu 0 8 3.87493867543737 l mu 0 9 4.87715286829109 l mu 0 10 5.97485812441885 l mu 0 11 7.16511764895384 l mu 0 12 8.44576996280333 l mu 0 13 9.81802363146496 l mu 0 14 11.28614737987287 l mu 1 0 -0.67788935629206 l mu 1 1 -0.00267142028221 l mu 1 2 0.21511534475641 l mu 1 3 0.55565294503916 l mu 1 4 1.01995949135348 l mu 1 5 1.60027216130645 l mu 1 6 2.28965687600332 l mu 1 7 3.08583177943362 l mu 1 8 3.98851723809405 l mu 1 9 4.99538948846174 l mu 1 10 6.10557888266713 l mu 1 11 7.31994189879570 l mu 1 12 8.63829430724298 l mu 1 13 10.06024626632254 l mu 1 14 11.58562425106625 l mu 2 0 0.03926580422289 l mu 2 1 0.16054198510871 l mu 2 2 0.39478559305948 l mu 2 3 0.75644877133693 l mu 2 4 1.22385994353070 l mu 2 5 1.80220198238130 l mu 2 6 2.48894344236361 l mu 2 7 3.28249558931910 l mu 2 8 4.18524029191166 l mu 2 9 5.19721407184166 l mu 2 10 6.31742551097739 l mu 2 11 7.54647692262894 l mu 2 12 8.88408406453845 l mu 2 13 10.32930026636556 l mu 2 14 11.88148249966905 l mu 3 0 0.16837841277479 l mu 3 1 0.43291966676209 l mu 3 2 0.79440390410616 l mu 3 3 1.24259088278522 l mu 3 4 1.79061170973888 l mu 3 5 2.43806575417102 l mu 3 6 3.18770627361157 l mu 3 7 4.04308413318007 l mu 3 8 5.00278181940605 l mu 3 9 6.06716074176460 l mu 3 10 7.23741765020587 l mu 3 11 8.51314301786702 l mu 3 12 9.89458547131436 l mu 3 13 11.38215150203007 l mu 3 14 12.97575113881866 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15