***************************************************** ***************************************************** 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 # # V_opt.dat, V6a_1.pao # # # Vbcc_opt.dat, V6b_1.pao # # # V2_opt.dat, V6c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name V6.0p Log.print off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile V6.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 23 max.occupied.N 4 total.electron 23.0 valence.electron 13.0 # # 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 0.600 # 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 12.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 6.0 # 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=-568.4398217183509 (Hartree) NormRD= 2.0754939141985 SCF= 2 Eeigen=-568.8155472986647 (Hartree) NormRD= 2.2739786640687 SCF= 3 Eeigen=-568.8099460193930 (Hartree) NormRD= 2.2716556199871 SCF= 4 Eeigen=-563.0407296837559 (Hartree) NormRD= 0.3526074197528 SCF= 5 Eeigen=-564.3947339974892 (Hartree) NormRD= 0.0571703609648 SCF= 6 Eeigen=-563.4112078350378 (Hartree) NormRD= 0.0083799639920 SCF= 7 Eeigen=-563.7252349281534 (Hartree) NormRD= 0.0013909703359 SCF= 8 Eeigen=-563.5377953432989 (Hartree) NormRD= 0.0002029867966 SCF= 9 Eeigen=-563.6078448551972 (Hartree) NormRD= 0.0000348311012 SCF= 10 Eeigen=-563.5707830228715 (Hartree) NormRD= 0.0000050687623 SCF= 11 Eeigen=-563.5859333117753 (Hartree) NormRD= 0.0000009032354 SCF= 12 Eeigen=-563.5784662317855 (Hartree) NormRD= 0.0000001315774 SCF= 13 Eeigen=-563.5816865153976 (Hartree) NormRD= 0.0000000244551 SCF= 14 Eeigen=-563.5801653971374 (Hartree) NormRD= 0.0000000035952 SCF= 15 Eeigen=-563.5808433222485 (Hartree) NormRD= 0.0000000006987 SCF= 16 Eeigen=-563.5805313921054 (Hartree) NormRD= 0.0000000001050 SCF= 17 Eeigen=-563.5806305530415 (Hartree) NormRD= 0.0000000000240 SCF= 18 Eeigen=-563.5806303991008 (Hartree) NormRD= 0.0000000000219 SCF= 19 Eeigen=-563.5806303958434 (Hartree) NormRD= 0.0000000000219 SCF= 20 Eeigen=-563.5806303927665 (Hartree) NormRD= 0.0000000000218 SCF= 21 Eeigen=-563.5806303896946 (Hartree) NormRD= 0.0000000000218 SCF= 22 Eeigen=-563.5806303866432 (Hartree) NormRD= 0.0000000000217 SCF= 23 Eeigen=-563.5806303835981 (Hartree) NormRD= 0.0000000000217 SCF= 24 Eeigen=-563.5806303805628 (Hartree) NormRD= 0.0000000000216 SCF= 25 Eeigen=-563.5806303775312 (Hartree) NormRD= 0.0000000000216 SCF= 26 Eeigen=-563.5806303745081 (Hartree) NormRD= 0.0000000000216 SCF= 27 Eeigen=-563.5806303714896 (Hartree) NormRD= 0.0000000000215 SCF= 28 Eeigen=-563.5806303684828 (Hartree) NormRD= 0.0000000000215 SCF= 29 Eeigen=-563.5806303654801 (Hartree) NormRD= 0.0000000000214 SCF= 30 Eeigen=-563.5806303624846 (Hartree) NormRD= 0.0000000000214 SCF= 31 Eeigen=-563.5806303595003 (Hartree) NormRD= 0.0000000000213 SCF= 32 Eeigen=-563.5806303565287 (Hartree) NormRD= 0.0000000000213 SCF= 33 Eeigen=-563.5806303535636 (Hartree) NormRD= 0.0000000000213 SCF= 34 Eeigen=-563.5806303506066 (Hartree) NormRD= 0.0000000000212 SCF= 35 Eeigen=-563.5806303476566 (Hartree) NormRD= 0.0000000000212 SCF= 36 Eeigen=-563.5806303447133 (Hartree) NormRD= 0.0000000000211 SCF= 37 Eeigen=-563.5806303417778 (Hartree) NormRD= 0.0000000000211 SCF= 38 Eeigen=-563.5806303388584 (Hartree) NormRD= 0.0000000000210 SCF= 39 Eeigen=-563.5806303359387 (Hartree) NormRD= 0.0000000000210 SCF= 40 Eeigen=-563.5806303330265 (Hartree) NormRD= 0.0000000000210 SCF= 41 Eeigen=-563.5806303301213 (Hartree) NormRD= 0.0000000000209 SCF= 42 Eeigen=-563.5806303272301 (Hartree) NormRD= 0.0000000000209 SCF= 43 Eeigen=-563.5806303243469 (Hartree) NormRD= 0.0000000000208 SCF= 44 Eeigen=-563.5806303214706 (Hartree) NormRD= 0.0000000000208 SCF= 45 Eeigen=-563.5806303185966 (Hartree) NormRD= 0.0000000000207 SCF= 46 Eeigen=-563.5806303157443 (Hartree) NormRD= 0.0000000000207 SCF= 47 Eeigen=-563.5806303128968 (Hartree) NormRD= 0.0000000000207 SCF= 48 Eeigen=-563.5806303100546 (Hartree) NormRD= 0.0000000000206 SCF= 49 Eeigen=-563.5806303072214 (Hartree) NormRD= 0.0000000000206 SCF= 50 Eeigen=-563.5806303043871 (Hartree) NormRD= 0.0000000000205 SCF= 51 Eeigen=-563.5806303015668 (Hartree) NormRD= 0.0000000000205 SCF= 52 Eeigen=-563.5806302987567 (Hartree) NormRD= 0.0000000000205 SCF= 53 Eeigen=-563.5806302959508 (Hartree) NormRD= 0.0000000000204 SCF= 54 Eeigen=-563.5806302931492 (Hartree) NormRD= 0.0000000000204 SCF= 55 Eeigen=-563.5806302903582 (Hartree) NormRD= 0.0000000000203 SCF= 56 Eeigen=-563.5806302875735 (Hartree) NormRD= 0.0000000000203 SCF= 57 Eeigen=-563.5806302847957 (Hartree) NormRD= 0.0000000000203 SCF= 58 Eeigen=-563.5806302820332 (Hartree) NormRD= 0.0000000000202 SCF= 59 Eeigen=-563.5806302792730 (Hartree) NormRD= 0.0000000000202 SCF= 60 Eeigen=-563.5806302765219 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -196.9691548404231 n= 2 l= 0 -22.0705382584024 n= 2 l= 1 -18.4209289404999 n= 3 l= 0 -2.5162619296005 n= 3 l= 1 -1.5551116885253 n= 3 l= 2 -0.1307379915165 n= 4 l= 0 -0.1101312354847 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -563.5806302765219 Ekin = 958.4443706611063 EHart = 398.5049943990787 Exc = -45.1920231046361 Eec = -2260.6062163419911 Etot = Ekin + EHart + Exc + Eec Etot = -948.8488743864422 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -2.51628713500027 l mu 0 1 -0.11450523812433 l mu 0 2 0.50493678479728 l mu 0 3 1.47691259137340 l mu 0 4 2.80271080975180 l mu 0 5 4.43694901580322 l mu 0 6 6.34695719827497 l mu 0 7 8.51591208057350 l mu 0 8 10.94937428774053 l mu 0 9 13.66893468163377 l mu 0 10 16.69207883555810 l mu 0 11 20.01999447812104 l mu 0 12 23.64355102080771 l mu 0 13 27.55438221918278 l mu 0 14 31.75053217446616 l mu 1 0 -1.55511226619411 l mu 1 1 0.05253796131247 l mu 1 2 0.69128138715094 l mu 1 3 1.69794328273809 l mu 1 4 3.05124228298445 l mu 1 5 4.72130791527589 l mu 1 6 6.69406713971520 l mu 1 7 8.96695068014388 l mu 1 8 11.54171482260043 l mu 1 9 14.41625155377577 l mu 1 10 17.58577721881484 l mu 1 11 21.04741962430448 l mu 1 12 24.80117986341414 l mu 1 13 28.84743835911247 l mu 1 14 33.18531729633103 l mu 2 0 -0.13073880445803 l mu 2 1 0.33169369532127 l mu 2 2 1.04731440279901 l mu 2 3 2.10300324356117 l mu 2 4 3.50178422834443 l mu 2 5 5.24045876041863 l mu 2 6 7.30763754455116 l mu 2 7 9.68540536451402 l mu 2 8 12.35895253451148 l mu 2 9 15.32278112276977 l mu 2 10 18.58218089427014 l mu 2 11 22.14495628633830 l mu 2 12 26.01173199065649 l mu 2 13 30.17652339641180 l mu 2 14 34.63409957846862 l mu 3 0 0.50805180203438 l mu 3 1 1.21915789612323 l mu 3 2 2.18080337175534 l mu 3 3 3.41618714644932 l mu 3 4 4.94815463919479 l mu 3 5 6.78452907438532 l mu 3 6 8.93171670314486 l mu 3 7 11.39384205754806 l mu 3 8 14.17114295123443 l mu 3 9 17.26196315903976 l mu 3 10 20.66231879912714 l mu 3 11 24.36674049535851 l mu 3 12 28.37028407802583 l mu 3 13 32.66971214629963 l mu 3 14 37.26378242241680 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15