***************************************************** ***************************************************** 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 # # Y_opt.dat, Y12.0opt1.pao # # # YO_opt.dat, a part of Y12.0opt2.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrentDir ./ # default=./ System.Name Y12.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Y12.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 39 max.occupied.N 5 total.electron 39.0 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 3.6 # 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 4 # default=6 scf.criterion 1.0e-13 # 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 1.90 # default=smallest_cutoff_vps local.origin.ratio 2.00 # default=3.0 log.deri.RadF.calc off # ON|OFF log.deri.MinE -2.5 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 70 # 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 0.1 # default=1.0 pcc.ratio.origin 6.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 12.0 # 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 2000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-2659.0336402400217 (Hartree) NormRD=16029.5055051025720 SCF= 2 Eeigen=-2357.5541403731399 (Hartree) NormRD=9475.2134258107180 SCF= 3 Eeigen=-2357.8429729826707 (Hartree) NormRD=9429.2184225817891 SCF= 4 Eeigen=-2366.6546627581715 (Hartree) NormRD=2200.9395696047927 SCF= 5 Eeigen=-2249.9017263684259 (Hartree) NormRD=306.1086850974009 SCF= 6 Eeigen=-2076.0840193478316 (Hartree) NormRD= 59.5428864633715 SCF= 7 Eeigen=-2042.0295409923563 (Hartree) NormRD= 29.0732510884289 SCF= 8 Eeigen=-2013.0848489843731 (Hartree) NormRD= 2.1058853065730 SCF= 9 Eeigen=-2017.9694447644388 (Hartree) NormRD= 0.2852900463333 SCF= 10 Eeigen=-2017.3019034007539 (Hartree) NormRD= 0.0367634535888 SCF= 11 Eeigen=-2017.6106608663961 (Hartree) NormRD= 0.0051173843967 SCF= 12 Eeigen=-2017.6184375520297 (Hartree) NormRD= 0.0007059051237 SCF= 13 Eeigen=-2017.6454557827426 (Hartree) NormRD= 0.0001013231426 SCF= 14 Eeigen=-2017.6505424551897 (Hartree) NormRD= 0.0000146579183 SCF= 15 Eeigen=-2017.6534931877168 (Hartree) NormRD= 0.0000021728960 SCF= 16 Eeigen=-2017.6543434581797 (Hartree) NormRD= 0.0000003257023 SCF= 17 Eeigen=-2017.6547017866446 (Hartree) NormRD= 0.0000000495832 SCF= 18 Eeigen=-2017.6548219597521 (Hartree) NormRD= 0.0000000076208 SCF= 19 Eeigen=-2017.6548684628897 (Hartree) NormRD= 0.0000000011830 SCF= 20 Eeigen=-2017.6548853828110 (Hartree) NormRD= 0.0000000001850 SCF= 21 Eeigen=-2017.6548919986010 (Hartree) NormRD= 0.0000000000291 SCF= 22 Eeigen=-2017.6548924816032 (Hartree) NormRD= 0.0000000000230 SCF= 23 Eeigen=-2017.6548924941499 (Hartree) NormRD= 0.0000000000228 SCF= 24 Eeigen=-2017.6548924980091 (Hartree) NormRD= 0.0000000000228 SCF= 25 Eeigen=-2017.6548925018847 (Hartree) NormRD= 0.0000000000227 SCF= 26 Eeigen=-2017.6548925057393 (Hartree) NormRD= 0.0000000000227 SCF= 27 Eeigen=-2017.6548925096010 (Hartree) NormRD= 0.0000000000227 SCF= 28 Eeigen=-2017.6548925134482 (Hartree) NormRD= 0.0000000000226 SCF= 29 Eeigen=-2017.6548925173076 (Hartree) NormRD= 0.0000000000226 SCF= 30 Eeigen=-2017.6548925211600 (Hartree) NormRD= 0.0000000000225 SCF= 31 Eeigen=-2017.6548925249911 (Hartree) NormRD= 0.0000000000225 SCF= 32 Eeigen=-2017.6548925288316 (Hartree) NormRD= 0.0000000000224 SCF= 33 Eeigen=-2017.6548925326722 (Hartree) NormRD= 0.0000000000224 SCF= 34 Eeigen=-2017.6548925365030 (Hartree) NormRD= 0.0000000000223 SCF= 35 Eeigen=-2017.6548925403363 (Hartree) NormRD= 0.0000000000223 SCF= 36 Eeigen=-2017.6548925441634 (Hartree) NormRD= 0.0000000000222 SCF= 37 Eeigen=-2017.6548925479781 (Hartree) NormRD= 0.0000000000222 SCF= 38 Eeigen=-2017.6548925518050 (Hartree) NormRD= 0.0000000000222 SCF= 39 Eeigen=-2017.6548925556258 (Hartree) NormRD= 0.0000000000221 SCF= 40 Eeigen=-2017.6548925594363 (Hartree) NormRD= 0.0000000000221 SCF= 41 Eeigen=-2017.6548925632430 (Hartree) NormRD= 0.0000000000220 SCF= 42 Eeigen=-2017.6548925670513 (Hartree) NormRD= 0.0000000000220 SCF= 43 Eeigen=-2017.6548925708480 (Hartree) NormRD= 0.0000000000219 SCF= 44 Eeigen=-2017.6548925746488 (Hartree) NormRD= 0.0000000000219 SCF= 45 Eeigen=-2017.6548925784459 (Hartree) NormRD= 0.0000000000218 SCF= 46 Eeigen=-2017.6548925822387 (Hartree) NormRD= 0.0000000000218 SCF= 47 Eeigen=-2017.6548925860222 (Hartree) NormRD= 0.0000000000218 SCF= 48 Eeigen=-2017.6548925898041 (Hartree) NormRD= 0.0000000000217 SCF= 49 Eeigen=-2017.6548925935797 (Hartree) NormRD= 0.0000000000217 SCF= 50 Eeigen=-2017.6548925973632 (Hartree) NormRD= 0.0000000000216 SCF= 51 Eeigen=-2017.6548926011274 (Hartree) NormRD= 0.0000000000216 SCF= 52 Eeigen=-2017.6548926049065 (Hartree) NormRD= 0.0000000000215 SCF= 53 Eeigen=-2017.6548926086630 (Hartree) NormRD= 0.0000000000215 SCF= 54 Eeigen=-2017.6548926124167 (Hartree) NormRD= 0.0000000000215 SCF= 55 Eeigen=-2017.6548926161747 (Hartree) NormRD= 0.0000000000214 SCF= 56 Eeigen=-2017.6548926199232 (Hartree) NormRD= 0.0000000000214 SCF= 57 Eeigen=-2017.6548926236781 (Hartree) NormRD= 0.0000000000213 SCF= 58 Eeigen=-2017.6548926274238 (Hartree) NormRD= 0.0000000000213 SCF= 59 Eeigen=-2017.6548926311593 (Hartree) NormRD= 0.0000000000212 SCF= 60 Eeigen=-2017.6548926349035 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -619.2672198023211 n= 2 l= 0 -84.8664052131776 n= 2 l= 1 -75.5853967751483 n= 3 l= 0 -13.5462704130896 n= 3 l= 1 -10.5303252812887 n= 3 l= 2 -5.5540500270195 n= 4 l= 0 -1.7610827458140 n= 4 l= 1 -1.0245161615895 n= 4 l= 2 -0.0914631415090 n= 5 l= 0 -0.1497717831179 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -2017.6548926349035 Ekin = 3480.9676294856986 EHart = 1399.4907174511361 Exc = -109.9822620589849 Eec = -8154.9893042349058 Etot = Ekin + EHart + Exc + Eec Etot = -3384.5132193570562 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -1.76109234494906 l mu 0 1 -0.15339295563866 l mu 0 2 0.03892230122589 l mu 0 3 0.24207177189332 l mu 0 4 0.53593873664749 l mu 0 5 0.91612154521974 l mu 0 6 1.37671175904999 l mu 0 7 1.91368901734326 l mu 0 8 2.52322374698829 l mu 0 9 3.20153010548272 l mu 0 10 3.94575072191937 l mu 0 11 4.75467279777411 l mu 0 12 5.62900962687775 l mu 0 13 6.57106612197628 l mu 0 14 7.58368197311768 l mu 1 0 -1.02452546874355 l mu 1 1 -0.05034802780912 l mu 1 2 0.09641430323932 l mu 1 3 0.32163937718139 l mu 1 4 0.63263402081225 l mu 1 5 1.02741157852127 l mu 1 6 1.50270756295224 l mu 1 7 2.05592683276585 l mu 1 8 2.68501663352596 l mu 1 9 3.38786868799754 l mu 1 10 4.16262329430093 l mu 1 11 5.00799615819072 l mu 1 12 5.92324481724522 l mu 1 13 6.90803660992291 l mu 1 14 7.96240912568589 l mu 2 0 -0.09145434953173 l mu 2 1 0.06359381304531 l mu 2 2 0.23116521649520 l mu 2 3 0.48585667798382 l mu 2 4 0.82310215850184 l mu 2 5 1.23741632382829 l mu 2 6 1.72743172634778 l mu 2 7 2.29200770567752 l mu 2 8 2.93050264307534 l mu 2 9 3.64239540873079 l mu 2 10 4.42708134844769 l mu 2 11 5.28428140762387 l mu 2 12 6.21419032076231 l mu 2 13 7.21716803926490 l mu 2 14 8.29336956211276 l mu 3 0 0.11068885702569 l mu 3 1 0.27040600650271 l mu 3 2 0.49743363100938 l mu 3 3 0.78469241265514 l mu 3 4 1.13227434045618 l mu 3 5 1.55081597273535 l mu 3 6 2.04449484606817 l mu 3 7 2.61361588410990 l mu 3 8 3.25813236119753 l mu 3 9 3.97877552562454 l mu 3 10 4.77611625296904 l mu 3 11 5.65000787863213 l mu 3 12 6.59991861275162 l mu 3 13 7.62524063587884 l mu 3 14 8.72527920943158 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15