***************************************************** ***************************************************** 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, V10a_1.pao # # # Vbcc_opt.dat, V10b_1.pao # # # V2_opt.dat, V10c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name V10.0p Log.print off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile V10.0p # 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 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=-568.4284773779862 (Hartree) NormRD= 2.0481846530018 SCF= 2 Eeigen=-568.8047838920888 (Hartree) NormRD= 2.2476639988067 SCF= 3 Eeigen=-568.8003907049184 (Hartree) NormRD= 2.2454234112136 SCF= 4 Eeigen=-564.0696051889054 (Hartree) NormRD= 0.3475231947294 SCF= 5 Eeigen=-565.7683143882774 (Hartree) NormRD= 0.0572093841375 SCF= 6 Eeigen=-564.6700183622839 (Hartree) NormRD= 0.0084103719293 SCF= 7 Eeigen=-565.1835688927365 (Hartree) NormRD= 0.0014794031408 SCF= 8 Eeigen=-564.8969397689262 (Hartree) NormRD= 0.0002223935551 SCF= 9 Eeigen=-565.0430819597009 (Hartree) NormRD= 0.0000439521281 SCF= 10 Eeigen=-564.9652905009740 (Hartree) NormRD= 0.0000071707989 SCF= 11 Eeigen=-565.0059986582056 (Hartree) NormRD= 0.0000016614142 SCF= 12 Eeigen=-564.9846283352616 (Hartree) NormRD= 0.0000003175524 SCF= 13 Eeigen=-564.9958908607991 (Hartree) NormRD= 0.0000000840505 SCF= 14 Eeigen=-564.9899981470030 (Hartree) NormRD= 0.0000000189071 SCF= 15 Eeigen=-564.9931076994480 (Hartree) NormRD= 0.0000000052982 SCF= 16 Eeigen=-564.9914810631473 (Hartree) NormRD= 0.0000000013227 SCF= 17 Eeigen=-564.9923391222788 (Hartree) NormRD= 0.0000000003738 SCF= 18 Eeigen=-564.9918899813497 (Hartree) NormRD= 0.0000000000984 SCF= 19 Eeigen=-564.9919784845680 (Hartree) NormRD= 0.0000000000187 SCF= 20 Eeigen=-564.9919822321120 (Hartree) NormRD= 0.0000000000167 SCF= 21 Eeigen=-564.9919823923957 (Hartree) NormRD= 0.0000000000166 SCF= 22 Eeigen=-564.9919825523095 (Hartree) NormRD= 0.0000000000166 SCF= 23 Eeigen=-564.9919827118108 (Hartree) NormRD= 0.0000000000165 SCF= 24 Eeigen=-564.9919828709066 (Hartree) NormRD= 0.0000000000164 SCF= 25 Eeigen=-564.9919830296016 (Hartree) NormRD= 0.0000000000163 SCF= 26 Eeigen=-564.9919831879008 (Hartree) NormRD= 0.0000000000162 SCF= 27 Eeigen=-564.9919833457870 (Hartree) NormRD= 0.0000000000162 SCF= 28 Eeigen=-564.9919835032763 (Hartree) NormRD= 0.0000000000161 SCF= 29 Eeigen=-564.9919836603642 (Hartree) NormRD= 0.0000000000160 SCF= 30 Eeigen=-564.9919838170515 (Hartree) NormRD= 0.0000000000159 SCF= 31 Eeigen=-564.9919839733453 (Hartree) NormRD= 0.0000000000158 SCF= 32 Eeigen=-564.9919841292401 (Hartree) NormRD= 0.0000000000158 SCF= 33 Eeigen=-564.9919842847397 (Hartree) NormRD= 0.0000000000157 SCF= 34 Eeigen=-564.9919844398514 (Hartree) NormRD= 0.0000000000156 SCF= 35 Eeigen=-564.9919845945684 (Hartree) NormRD= 0.0000000000155 SCF= 36 Eeigen=-564.9919847488942 (Hartree) NormRD= 0.0000000000155 SCF= 37 Eeigen=-564.9919849028280 (Hartree) NormRD= 0.0000000000154 SCF= 38 Eeigen=-564.9919850563709 (Hartree) NormRD= 0.0000000000153 SCF= 39 Eeigen=-564.9919852095182 (Hartree) NormRD= 0.0000000000152 SCF= 40 Eeigen=-564.9919853622840 (Hartree) NormRD= 0.0000000000152 SCF= 41 Eeigen=-564.9919855146496 (Hartree) NormRD= 0.0000000000151 SCF= 42 Eeigen=-564.9919856666434 (Hartree) NormRD= 0.0000000000150 SCF= 43 Eeigen=-564.9919858182445 (Hartree) NormRD= 0.0000000000149 SCF= 44 Eeigen=-564.9919859694641 (Hartree) NormRD= 0.0000000000149 SCF= 45 Eeigen=-564.9919861203030 (Hartree) NormRD= 0.0000000000148 SCF= 46 Eeigen=-564.9919862707541 (Hartree) NormRD= 0.0000000000147 SCF= 47 Eeigen=-564.9919864208254 (Hartree) NormRD= 0.0000000000146 SCF= 48 Eeigen=-564.9919865705134 (Hartree) NormRD= 0.0000000000146 SCF= 49 Eeigen=-564.9919867198171 (Hartree) NormRD= 0.0000000000145 SCF= 50 Eeigen=-564.9919868687417 (Hartree) NormRD= 0.0000000000144 SCF= 51 Eeigen=-564.9919870172953 (Hartree) NormRD= 0.0000000000144 SCF= 52 Eeigen=-564.9919871654713 (Hartree) NormRD= 0.0000000000143 SCF= 53 Eeigen=-564.9919873132700 (Hartree) NormRD= 0.0000000000142 SCF= 54 Eeigen=-564.9919874606959 (Hartree) NormRD= 0.0000000000141 SCF= 55 Eeigen=-564.9919876077405 (Hartree) NormRD= 0.0000000000141 SCF= 56 Eeigen=-564.9919877544163 (Hartree) NormRD= 0.0000000000140 SCF= 57 Eeigen=-564.9919879007319 (Hartree) NormRD= 0.0000000000139 SCF= 58 Eeigen=-564.9919880466645 (Hartree) NormRD= 0.0000000000139 SCF= 59 Eeigen=-564.9919881922364 (Hartree) NormRD= 0.0000000000138 SCF= 60 Eeigen=-564.9919883374297 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -197.0325968905862 n= 2 l= 0 -22.1332748654997 n= 2 l= 1 -18.4840673593640 n= 3 l= 0 -2.5775272101509 n= 3 l= 1 -1.6159695773243 n= 3 l= 2 -0.1877282225197 n= 4 l= 0 -0.1708920586335 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -564.9919883374297 Ekin = 958.1115553614944 EHart = 397.1295487562562 Exc = -45.1258753062889 Eec = -2259.0210062914161 Etot = Ekin + EHart + Exc + Eec Etot = -948.9057774799544 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -2.57755367683306 l mu 0 1 -0.17442949029304 l mu 0 2 0.07179967599925 l mu 0 3 0.36290425725375 l mu 0 4 0.78297821044352 l mu 0 5 1.32545283888783 l mu 0 6 1.98373235681893 l mu 0 7 2.75331124245314 l mu 0 8 3.62995056317631 l mu 0 9 4.60960134509191 l mu 0 10 5.68880685382789 l mu 0 11 6.86505831576141 l mu 0 12 8.13720325813674 l mu 0 13 9.50579136852192 l mu 0 14 10.97297319625871 l mu 1 0 -1.61597017384389 l mu 1 1 -0.04715565515699 l mu 1 2 0.14733084506338 l mu 1 3 0.46096967927771 l mu 1 4 0.89622351289763 l mu 1 5 1.45041851078570 l mu 1 6 2.11900070402561 l mu 1 7 2.89873329892644 l mu 1 8 3.78698320340449 l mu 1 9 4.78155912164476 l mu 1 10 5.88110192145425 l mu 1 11 7.08513840209880 l mu 1 12 8.39373566737081 l mu 1 13 9.80703782765689 l mu 1 14 11.32496024409292 l mu 2 0 -0.18772843336751 l mu 2 1 0.08792928162813 l mu 2 2 0.30897645042322 l mu 2 3 0.65403699447169 l mu 2 4 1.11330005482493 l mu 2 5 1.68415968319784 l mu 2 6 2.36733723168078 l mu 2 7 3.16327647299945 l mu 2 8 4.07191911877000 l mu 2 9 5.09226238720772 l mu 2 10 6.22264303162304 l mu 2 11 7.46114362885388 l mu 2 12 8.80581001689054 l mu 2 13 10.25482228234184 l mu 2 14 11.80675600838347 l mu 3 0 0.17810025162458 l mu 3 1 0.42962211661275 l mu 3 2 0.78147211291730 l mu 3 3 1.23115930506293 l mu 3 4 1.77396514179316 l mu 3 5 2.41343792304826 l mu 3 6 3.15379824428822 l mu 3 7 3.99760861236499 l mu 3 8 4.94576556385568 l mu 3 9 5.99896219969178 l mu 3 10 7.15813871114614 l mu 3 11 8.42404908407608 l mu 3 12 9.79704758642918 l mu 3 13 11.27724656166220 l mu 3 14 12.86466868089946 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15