***************************************************** ***************************************************** 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 # # Sc_opt.dat, Sc11a_1.pao # # # Scfcc_opt.dat, Sc11b_1.pao # # # Sc2_opt.dat, Sc11c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Sc11.0p Log.print off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Sc11.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 21 max.occupied.N 4 total.electron 21.0 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 3.2 # 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 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 8.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 11.0 # 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=-457.9404102339813 (Hartree) NormRD= 1.0841840773223 SCF= 2 Eeigen=-458.4080467011918 (Hartree) NormRD= 1.2352861451110 SCF= 3 Eeigen=-458.4045355161518 (Hartree) NormRD= 1.2339464154770 SCF= 4 Eeigen=-453.7813718611305 (Hartree) NormRD= 0.0527553276396 SCF= 5 Eeigen=-457.5217305761133 (Hartree) NormRD= 0.0136530942374 SCF= 6 Eeigen=-453.9527217613110 (Hartree) NormRD= 0.0064306158725 SCF= 7 Eeigen=-456.2266852283714 (Hartree) NormRD= 0.0028727329680 SCF= 8 Eeigen=-454.7004984191598 (Hartree) NormRD= 0.0012506701458 SCF= 9 Eeigen=-455.6957177675469 (Hartree) NormRD= 0.0005403581105 SCF= 10 Eeigen=-455.0357589877800 (Hartree) NormRD= 0.0002354316970 SCF= 11 Eeigen=-455.4686550564302 (Hartree) NormRD= 0.0001019450154 SCF= 12 Eeigen=-455.1826014931921 (Hartree) NormRD= 0.0000443307907 SCF= 13 Eeigen=-455.3707057138585 (Hartree) NormRD= 0.0000192231409 SCF= 14 Eeigen=-455.2466089800318 (Hartree) NormRD= 0.0000083512164 SCF= 15 Eeigen=-455.3283031314902 (Hartree) NormRD= 0.0000036236414 SCF= 16 Eeigen=-455.2744465386652 (Hartree) NormRD= 0.0000015735819 SCF= 17 Eeigen=-455.3099180483252 (Hartree) NormRD= 0.0000006829743 SCF= 18 Eeigen=-455.2865410111798 (Hartree) NormRD= 0.0000002965311 SCF= 19 Eeigen=-455.3019410552080 (Hartree) NormRD= 0.0000001287173 SCF= 20 Eeigen=-455.2917932659913 (Hartree) NormRD= 0.0000000558816 SCF= 21 Eeigen=-455.2984789185805 (Hartree) NormRD= 0.0000000242582 SCF= 22 Eeigen=-455.2940737048727 (Hartree) NormRD= 0.0000000105311 SCF= 23 Eeigen=-455.2969761003308 (Hartree) NormRD= 0.0000000045717 SCF= 24 Eeigen=-455.2950637457548 (Hartree) NormRD= 0.0000000019847 SCF= 25 Eeigen=-455.2963237324058 (Hartree) NormRD= 0.0000000008616 SCF= 26 Eeigen=-455.2954935519277 (Hartree) NormRD= 0.0000000003740 SCF= 27 Eeigen=-455.2959648121498 (Hartree) NormRD= 0.0000000000689 SCF= 28 Eeigen=-455.2958891552666 (Hartree) NormRD= 0.0000000000149 SCF= 29 Eeigen=-455.2958867287369 (Hartree) NormRD= 0.0000000000138 SCF= 30 Eeigen=-455.2958865971857 (Hartree) NormRD= 0.0000000000138 SCF= 31 Eeigen=-455.2958864658958 (Hartree) NormRD= 0.0000000000137 SCF= 32 Eeigen=-455.2958863348754 (Hartree) NormRD= 0.0000000000137 SCF= 33 Eeigen=-455.2958862041285 (Hartree) NormRD= 0.0000000000136 SCF= 34 Eeigen=-455.2958860736499 (Hartree) NormRD= 0.0000000000136 SCF= 35 Eeigen=-455.2958859434475 (Hartree) NormRD= 0.0000000000135 SCF= 36 Eeigen=-455.2958858135117 (Hartree) NormRD= 0.0000000000135 SCF= 37 Eeigen=-455.2958856838432 (Hartree) NormRD= 0.0000000000134 SCF= 38 Eeigen=-455.2958855544433 (Hartree) NormRD= 0.0000000000133 SCF= 39 Eeigen=-455.2958854253146 (Hartree) NormRD= 0.0000000000133 SCF= 40 Eeigen=-455.2958852964525 (Hartree) NormRD= 0.0000000000132 SCF= 41 Eeigen=-455.2958851678592 (Hartree) NormRD= 0.0000000000132 SCF= 42 Eeigen=-455.2958850395289 (Hartree) NormRD= 0.0000000000131 SCF= 43 Eeigen=-455.2958849114687 (Hartree) NormRD= 0.0000000000131 SCF= 44 Eeigen=-455.2958847836705 (Hartree) NormRD= 0.0000000000130 SCF= 45 Eeigen=-455.2958846561369 (Hartree) NormRD= 0.0000000000130 SCF= 46 Eeigen=-455.2958845288704 (Hartree) NormRD= 0.0000000000129 SCF= 47 Eeigen=-455.2958844018664 (Hartree) NormRD= 0.0000000000129 SCF= 48 Eeigen=-455.2958842751274 (Hartree) NormRD= 0.0000000000128 SCF= 49 Eeigen=-455.2958841486498 (Hartree) NormRD= 0.0000000000127 SCF= 50 Eeigen=-455.2958840224350 (Hartree) NormRD= 0.0000000000127 SCF= 51 Eeigen=-455.2958838964808 (Hartree) NormRD= 0.0000000000126 SCF= 52 Eeigen=-455.2958837707902 (Hartree) NormRD= 0.0000000000126 SCF= 53 Eeigen=-455.2958836453573 (Hartree) NormRD= 0.0000000000125 SCF= 54 Eeigen=-455.2958835201903 (Hartree) NormRD= 0.0000000000125 SCF= 55 Eeigen=-455.2958833952771 (Hartree) NormRD= 0.0000000000124 SCF= 56 Eeigen=-455.2958832706247 (Hartree) NormRD= 0.0000000000124 SCF= 57 Eeigen=-455.2958831462290 (Hartree) NormRD= 0.0000000000123 SCF= 58 Eeigen=-455.2958830221048 (Hartree) NormRD= 0.0000000000123 SCF= 59 Eeigen=-455.2958828982138 (Hartree) NormRD= 0.0000000000122 SCF= 60 Eeigen=-455.2958827746020 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -161.5051658883465 n= 2 l= 0 -17.4210312794294 n= 2 l= 1 -14.2634384646032 n= 3 l= 0 -2.0197787035915 n= 3 l= 1 -1.2336194435100 n= 3 l= 2 -0.1171284265780 n= 4 l= 0 -0.1522275783048 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -455.2958827746020 Ekin = 770.0072564596308 EHart = 320.0315028581794 Exc = -38.8701930022740 Eec = -1815.1468541363179 Etot = Ekin + EHart + Exc + Eec Etot = -763.9782878207818 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -2.01979760897669 l mu 0 1 -0.15446582478611 l mu 0 2 0.05500594000114 l mu 0 3 0.29640593021960 l mu 0 4 0.64411139708195 l mu 0 5 1.09325931014315 l mu 0 6 1.63826465969878 l mu 0 7 2.27553551581235 l mu 0 8 3.00151344101546 l mu 0 9 3.81263544270134 l mu 0 10 4.70594093853041 l mu 0 11 5.67928951508975 l mu 0 12 6.73138770288787 l mu 0 13 7.86201756024629 l mu 0 14 9.07238684955949 l mu 1 0 -1.23362172751807 l mu 1 1 -0.05013182150618 l mu 1 2 0.11656400498183 l mu 1 3 0.37744518987980 l mu 1 4 0.73758046337698 l mu 1 5 1.19529543253809 l mu 1 6 1.74698279044550 l mu 1 7 2.39029409214511 l mu 1 8 3.12326614757509 l mu 1 9 3.94400831674160 l mu 1 10 4.85131625360390 l mu 1 11 5.84481716889381 l mu 1 12 6.92450826987771 l mu 1 13 8.09026496809918 l mu 1 14 9.34175636529443 l mu 2 0 -0.11712742697673 l mu 2 1 0.06922006956537 l mu 2 2 0.25370967972741 l mu 2 3 0.54119393675973 l mu 2 4 0.92255508053821 l mu 2 5 1.39482164926338 l mu 2 6 1.95882329495501 l mu 2 7 2.61534337261669 l mu 2 8 3.36477979934073 l mu 2 9 4.20635618162218 l mu 2 10 5.13852747347492 l mu 2 11 6.15969987808700 l mu 2 12 7.26847378853217 l mu 2 13 8.46356568612711 l mu 2 14 9.74381505448067 l mu 3 0 0.13933247801572 l mu 3 1 0.34194209056567 l mu 3 2 0.63125250613335 l mu 3 3 1.00194176865340 l mu 3 4 1.44868169338360 l mu 3 5 1.97545249238968 l mu 3 6 2.58646106218738 l mu 3 7 3.28352664921481 l mu 3 8 4.06642887385848 l mu 3 9 4.93521067958538 l mu 3 10 5.89069700692841 l mu 3 11 6.93350186858962 l mu 3 12 8.06362950838895 l mu 3 13 9.28095528025292 l mu 3 14 10.58562545699441 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15