***************************************************** ***************************************************** 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 # # Po_opt8.dat, Po8a_1.pao # # # Posc_opt8.dat, Po8b_1.pao # *************************************************** Input file *************************************************** *************************************************** Input file *************************************************** # # File Name # System.CurrentDir ./ # default=./ System.Name Po8.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Po8.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 84 max.occupied.N 6 total.electron 84.0 valence.electron 16.0 # # parameters for solving 1D-differential equations # grid.xmin -11.0 # 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 1000 # default=2000 # # SCF # scf.maxIter 70 # 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 0.350 # 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 4 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.60 # default=smallest_cutoff_vps local.origin.ratio 1.80 # 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 0.4 # default=1.0 pcc.ratio.origin 7.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 8.0 # 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 4000 # 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=-18256.8576733829068 (Hartree) NormRD=320388.2125638083089 SCF= 2 Eeigen=-15387.6495382660942 (Hartree) NormRD=330323.7480593078653 SCF= 3 Eeigen=-14809.9715854249371 (Hartree) NormRD=304744.2681654402404 SCF= 4 Eeigen=-14808.6073978225231 (Hartree) NormRD=296646.3993955533369 SCF= 5 Eeigen=-15128.3305787769568 (Hartree) NormRD=119630.1604450735904 SCF= 6 Eeigen=-14400.6416300757974 (Hartree) NormRD=46330.8749114456950 SCF= 7 Eeigen=-14054.2280241768640 (Hartree) NormRD=18667.6471483452988 SCF= 8 Eeigen=-13883.1682938159647 (Hartree) NormRD=7577.3267961921201 SCF= 9 Eeigen=-13817.9227020198032 (Hartree) NormRD=3085.1771534394711 SCF= 10 Eeigen=-13798.4047326728596 (Hartree) NormRD=1260.5641437788684 SCF= 11 Eeigen=-13795.0341266061059 (Hartree) NormRD=516.9847669701169 SCF= 12 Eeigen=-13796.0024350565127 (Hartree) NormRD=212.8117363899306 SCF= 13 Eeigen=-13797.5175238786996 (Hartree) NormRD= 87.8981982693516 SCF= 14 Eeigen=-13798.6535244848819 (Hartree) NormRD= 36.4113491542588 SCF= 15 Eeigen=-13799.3381537372843 (Hartree) NormRD= 15.1204435970703 SCF= 16 Eeigen=-13799.6964033065433 (Hartree) NormRD= 6.2918434210907 SCF= 17 Eeigen=-13799.8575491471020 (Hartree) NormRD= 2.6224991234031 SCF= 18 Eeigen=-13799.9125254823211 (Hartree) NormRD= 1.0945601486546 SCF= 19 Eeigen=-13799.9161966686243 (Hartree) NormRD= 0.4573361987082 SCF= 20 Eeigen=-13799.8986643117769 (Hartree) NormRD= 0.1912525222667 SCF= 21 Eeigen=-13799.8751267891166 (Hartree) NormRD= 0.0800340318821 SCF= 22 Eeigen=-13799.8525030469464 (Hartree) NormRD= 0.0335098291260 SCF= 23 Eeigen=-13799.8334065143281 (Hartree) NormRD= 0.0140360673218 SCF= 24 Eeigen=-13799.8183715778869 (Hartree) NormRD= 0.0058809819823 SCF= 25 Eeigen=-13799.8070378449156 (Hartree) NormRD= 0.0024646151327 SCF= 26 Eeigen=-13799.7987442469093 (Hartree) NormRD= 0.0010330320226 SCF= 27 Eeigen=-13799.7928044059227 (Hartree) NormRD= 0.0004330321116 SCF= 28 Eeigen=-13799.7886188896391 (Hartree) NormRD= 0.0001815302342 SCF= 29 Eeigen=-13799.7857069874972 (Hartree) NormRD= 0.0000761001606 SCF= 30 Eeigen=-13799.7837021681789 (Hartree) NormRD= 0.0000319020017 SCF= 31 Eeigen=-13799.7823331730015 (Hartree) NormRD= 0.0000133732470 SCF= 32 Eeigen=-13799.7814047876363 (Hartree) NormRD= 0.0000056057717 SCF= 33 Eeigen=-13799.7807788286464 (Hartree) NormRD= 0.0000023496773 SCF= 34 Eeigen=-13799.7803589969772 (Hartree) NormRD= 0.0000009848085 SCF= 35 Eeigen=-13799.7800788053191 (Hartree) NormRD= 0.0000004127277 SCF= 36 Eeigen=-13799.7798923870832 (Hartree) NormRD= 0.0000001729584 SCF= 37 Eeigen=-13799.7797687539041 (Hartree) NormRD= 0.0000000724745 SCF= 38 Eeigen=-13799.7796870009261 (Hartree) NormRD= 0.0000000303665 SCF= 39 Eeigen=-13799.7796330838974 (Hartree) NormRD= 0.0000000127224 SCF= 40 Eeigen=-13799.7795976085272 (Hartree) NormRD= 0.0000000053298 SCF= 41 Eeigen=-13799.7795743164879 (Hartree) NormRD= 0.0000000022326 SCF= 42 Eeigen=-13799.7795590525129 (Hartree) NormRD= 0.0000000009352 SCF= 43 Eeigen=-13799.7795490670596 (Hartree) NormRD= 0.0000000003917 SCF= 44 Eeigen=-13799.7795429677099 (Hartree) NormRD= 0.0000000001758 SCF= 45 Eeigen=-13799.7795413557142 (Hartree) NormRD= 0.0000000001333 SCF= 46 Eeigen=-13799.7795411084517 (Hartree) NormRD= 0.0000000001273 SCF= 47 Eeigen=-13799.7795410762192 (Hartree) NormRD= 0.0000000001266 SCF= 48 Eeigen=-13799.7795410655472 (Hartree) NormRD= 0.0000000001263 SCF= 49 Eeigen=-13799.7795410547969 (Hartree) NormRD= 0.0000000001261 SCF= 50 Eeigen=-13799.7795410440976 (Hartree) NormRD= 0.0000000001258 SCF= 51 Eeigen=-13799.7795410334966 (Hartree) NormRD= 0.0000000001255 SCF= 52 Eeigen=-13799.7795410228027 (Hartree) NormRD= 0.0000000001253 SCF= 53 Eeigen=-13799.7795410121889 (Hartree) NormRD= 0.0000000001250 SCF= 54 Eeigen=-13799.7795410016170 (Hartree) NormRD= 0.0000000001248 SCF= 55 Eeigen=-13799.7795409910013 (Hartree) NormRD= 0.0000000001245 SCF= 56 Eeigen=-13799.7795409803020 (Hartree) NormRD= 0.0000000001243 SCF= 57 Eeigen=-13799.7795409697537 (Hartree) NormRD= 0.0000000001240 SCF= 58 Eeigen=-13799.7795409590926 (Hartree) NormRD= 0.0000000001238 SCF= 59 Eeigen=-13799.7795409485607 (Hartree) NormRD= 0.0000000001235 SCF= 60 Eeigen=-13799.7795409380051 (Hartree) NormRD= 0.0000000001233 SCF= 61 Eeigen=-13799.7795409274549 (Hartree) NormRD= 0.0000000001230 SCF= 62 Eeigen=-13799.7795409168739 (Hartree) NormRD= 0.0000000001228 SCF= 63 Eeigen=-13799.7795409063438 (Hartree) NormRD= 0.0000000001225 SCF= 64 Eeigen=-13799.7795408958136 (Hartree) NormRD= 0.0000000001223 SCF= 65 Eeigen=-13799.7795408852926 (Hartree) NormRD= 0.0000000001220 SCF= 66 Eeigen=-13799.7795408747716 (Hartree) NormRD= 0.0000000001218 SCF= 67 Eeigen=-13799.7795408642705 (Hartree) NormRD= 0.0000000001216 SCF= 68 Eeigen=-13799.7795408538041 (Hartree) NormRD= 0.0000000001213 SCF= 69 Eeigen=-13799.7795408432885 (Hartree) NormRD= 0.0000000001211 SCF= 70 Eeigen=-13799.7795408328893 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -3420.3759610799725 n= 2 l= 0 -617.1164705267381 n= 2 l= 1 -526.7809419416722 n= 3 l= 0 -149.7792442810029 n= 3 l= 1 -124.0446451098067 n= 3 l= 2 -98.4828241096520 n= 4 l= 0 -34.8306568453948 n= 4 l= 1 -26.3928395136513 n= 4 l= 2 -16.8383228648806 n= 4 l= 3 -6.3546517006307 n= 5 l= 0 -6.2938177888559 n= 5 l= 1 -3.8909974411775 n= 5 l= 2 -1.2129181336241 n= 6 l= 0 -0.6127990714601 n= 6 l= 1 -0.1998306794504 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -13799.7795408328893 Ekin = 25619.6306704846211 EHart = 8504.0578968195896 Exc = -397.6139911127742 Eec = -55910.7096785745671 Etot = Ekin + EHart + Exc + Eec Etot = -22184.6351023831303 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.61280216547530 l mu 0 1 -0.21117210890461 l mu 0 2 0.20552495233308 l mu 0 3 0.83565626702848 l mu 0 4 1.65678714542625 l mu 0 5 2.63641768216018 l mu 0 6 3.74151139096867 l mu 0 7 4.95732058447370 l mu 0 8 6.30421079733980 l mu 0 9 7.81068204334940 l mu 0 10 9.48495966920328 l mu 0 11 11.32501541125768 l mu 0 12 13.32979242841826 l mu 0 13 15.49837266265041 l mu 0 14 17.82881585907995 l mu 1 0 -0.19983205360960 l mu 1 1 -0.07329827170948 l mu 1 2 0.38196243331043 l mu 1 3 1.04610439271824 l mu 1 4 1.88053376764518 l mu 1 5 2.86289938889019 l mu 1 6 3.99228789255096 l mu 1 7 5.28006659975469 l mu 1 8 6.72994017334457 l mu 1 9 8.33925957506173 l mu 1 10 10.10848565147058 l mu 1 11 12.03951016993537 l mu 1 12 14.13172032340664 l mu 1 13 16.38416086536154 l mu 1 14 18.79737208207807 l mu 2 0 -1.21293443173402 l mu 2 1 -0.18204652273642 l mu 2 2 0.15070832414914 l mu 2 3 0.68186737245914 l mu 2 4 1.41718523484459 l mu 2 5 2.34554135622983 l mu 2 6 3.45816169327208 l mu 2 7 4.74908386290067 l mu 2 8 6.21376092623696 l mu 2 9 7.84884702586755 l mu 2 10 9.65214004875751 l mu 2 11 11.62245185840336 l mu 2 12 13.75927892078613 l mu 2 13 16.06234072313332 l mu 2 14 18.53118828403954 l mu 3 0 -0.01815097149025 l mu 3 1 0.19653670954488 l mu 3 2 0.61781219343618 l mu 3 3 1.23553463403481 l mu 3 4 2.04531287828797 l mu 3 5 3.04378069602780 l mu 3 6 4.22718886012173 l mu 3 7 5.59038262390250 l mu 3 8 7.12765922241567 l mu 3 9 8.83424701599303 l mu 3 10 10.70783911698942 l mu 3 11 12.74863760839349 l mu 3 12 14.95757285554236 l mu 3 13 17.33437826569892 l mu 3 14 19.87737001881351 l mu 4 0 0.24784183259971 l mu 4 1 0.68448475077584 l mu 4 2 1.28357564983647 l mu 4 3 2.05695216807360 l mu 4 4 3.01187846115101 l mu 4 5 4.14709645341853 l mu 4 6 5.45634471935364 l mu 4 7 6.93369641661094 l mu 4 8 8.57637007933211 l mu 4 9 10.38438473015035 l mu 4 10 12.35845699072513 l mu 4 11 14.49881276910066 l mu 4 12 16.80526007072246 l mu 4 13 19.27729659594673 l mu 4 14 21.91406468048387 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15