***************************************************** ***************************************************** 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 # # Sm_opt12.dat, Sm12a_1.pao # # # Smfcc_opt12.dat, Sm12b_1.pao # *************************************************** Input file *************************************************** *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Sm12.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Sm12.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 62 max.occupied.N 6 total.electron 62.0 valence.electron 16.0 # # parameters for solving 1D-differential equations # grid.xmin -10.0 # 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 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 0.700 # 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 6 Blochl.projector.num 3 # 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 2.50 # 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 0.3 # default=1.0 pcc.ratio.origin 10.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 12.0 # 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 3000 # 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=-7060.6598161928350 (Hartree) NormRD=72198.6726017693290 SCF= 2 Eeigen=-7025.4337735952395 (Hartree) NormRD=72927.0548639888002 SCF= 3 Eeigen=-7026.1813706299563 (Hartree) NormRD=72771.5619879671140 SCF= 4 Eeigen=-7240.3371617482535 (Hartree) NormRD=19293.8666268110537 SCF= 5 Eeigen=-6888.4957148230387 (Hartree) NormRD=2130.2433151616547 SCF= 6 Eeigen=-6721.0774890347502 (Hartree) NormRD=175.7024256138549 SCF= 7 Eeigen=-6631.7659407385154 (Hartree) NormRD=118.8675654695310 SCF= 8 Eeigen=-6381.3819386817840 (Hartree) NormRD= 19.1266964197857 SCF= 9 Eeigen=-6745.7648809575712 (Hartree) NormRD= 18.8539731520998 SCF= 10 Eeigen=-6355.6761689016521 (Hartree) NormRD= 20.9349671426824 SCF= 11 Eeigen=-6540.7440486567939 (Hartree) NormRD= 1.1906532983436 SCF= 12 Eeigen=-6474.5601335703996 (Hartree) NormRD= 0.3693571127161 SCF= 13 Eeigen=-6448.6065425303577 (Hartree) NormRD= 0.1050526153774 SCF= 14 Eeigen=-6450.6414089490372 (Hartree) NormRD= 0.0360628577343 SCF= 15 Eeigen=-6438.6344058340301 (Hartree) NormRD= 0.0750860658214 SCF= 16 Eeigen=-6444.0586159524637 (Hartree) NormRD= 0.0004812417709 SCF= 17 Eeigen=-6444.4472581519212 (Hartree) NormRD= 0.0001657895298 SCF= 18 Eeigen=-6444.5453970735507 (Hartree) NormRD= 0.0000738658918 SCF= 19 Eeigen=-6444.4646529136826 (Hartree) NormRD= 0.0000112492046 SCF= 20 Eeigen=-6444.5341116029958 (Hartree) NormRD= 0.0000025395544 SCF= 21 Eeigen=-6444.4574577301273 (Hartree) NormRD= 0.0000027563692 SCF= 22 Eeigen=-6444.5165708065442 (Hartree) NormRD= 0.0000001178307 SCF= 23 Eeigen=-6444.5096598352548 (Hartree) NormRD= 0.0000000326556 SCF= 24 Eeigen=-6444.5135267958267 (Hartree) NormRD= 0.0000000098819 SCF= 25 Eeigen=-6444.5128155122975 (Hartree) NormRD= 0.0000000028227 SCF= 26 Eeigen=-6444.5162962714676 (Hartree) NormRD= 0.0000000030786 SCF= 27 Eeigen=-6444.5144843424487 (Hartree) NormRD= 0.0000000001397 SCF= 28 Eeigen=-6444.5148513157346 (Hartree) NormRD= 0.0000000000370 SCF= 29 Eeigen=-6444.5148515748242 (Hartree) NormRD= 0.0000000000333 SCF= 30 Eeigen=-6444.5148516196641 (Hartree) NormRD= 0.0000000000332 SCF= 31 Eeigen=-6444.5148516450681 (Hartree) NormRD= 0.0000000000331 SCF= 32 Eeigen=-6444.5148516707104 (Hartree) NormRD= 0.0000000000331 SCF= 33 Eeigen=-6444.5148516966901 (Hartree) NormRD= 0.0000000000330 SCF= 34 Eeigen=-6444.5148517229100 (Hartree) NormRD= 0.0000000000329 SCF= 35 Eeigen=-6444.5148517494581 (Hartree) NormRD= 0.0000000000329 SCF= 36 Eeigen=-6444.5148517763582 (Hartree) NormRD= 0.0000000000328 SCF= 37 Eeigen=-6444.5148518035467 (Hartree) NormRD= 0.0000000000327 SCF= 38 Eeigen=-6444.5148518310243 (Hartree) NormRD= 0.0000000000327 SCF= 39 Eeigen=-6444.5148518587821 (Hartree) NormRD= 0.0000000000326 SCF= 40 Eeigen=-6444.5148518869100 (Hartree) NormRD= 0.0000000000326 SCF= 41 Eeigen=-6444.5148519152854 (Hartree) NormRD= 0.0000000000325 SCF= 42 Eeigen=-6444.5148519439590 (Hartree) NormRD= 0.0000000000324 SCF= 43 Eeigen=-6444.5148519729191 (Hartree) NormRD= 0.0000000000324 SCF= 44 Eeigen=-6444.5148520022203 (Hartree) NormRD= 0.0000000000323 SCF= 45 Eeigen=-6444.5148520317671 (Hartree) NormRD= 0.0000000000322 SCF= 46 Eeigen=-6444.5148520616358 (Hartree) NormRD= 0.0000000000322 SCF= 47 Eeigen=-6444.5148520917837 (Hartree) NormRD= 0.0000000000321 SCF= 48 Eeigen=-6444.5148521222227 (Hartree) NormRD= 0.0000000000320 SCF= 49 Eeigen=-6444.5148521529454 (Hartree) NormRD= 0.0000000000320 SCF= 50 Eeigen=-6444.5148521839546 (Hartree) NormRD= 0.0000000000319 SCF= 51 Eeigen=-6444.5148522152467 (Hartree) NormRD= 0.0000000000318 SCF= 52 Eeigen=-6444.5148522468180 (Hartree) NormRD= 0.0000000000318 SCF= 53 Eeigen=-6444.5148522786612 (Hartree) NormRD= 0.0000000000317 SCF= 54 Eeigen=-6444.5148523108192 (Hartree) NormRD= 0.0000000000317 SCF= 55 Eeigen=-6444.5148523432244 (Hartree) NormRD= 0.0000000000316 SCF= 56 Eeigen=-6444.5148523759099 (Hartree) NormRD= 0.0000000000315 SCF= 57 Eeigen=-6444.5148524088809 (Hartree) NormRD= 0.0000000000315 SCF= 58 Eeigen=-6444.5148524421629 (Hartree) NormRD= 0.0000000000314 SCF= 59 Eeigen=-6444.5148524756532 (Hartree) NormRD= 0.0000000000313 SCF= 60 Eeigen=-6444.5148525094637 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -1712.8454609128248 n= 2 l= 0 -279.8794801970271 n= 2 l= 1 -249.7813676908867 n= 3 l= 0 -61.3221870578525 n= 3 l= 1 -51.9016516509899 n= 3 l= 2 -39.1086834625539 n= 4 l= 0 -12.1831571145187 n= 4 l= 1 -9.0847591469529 n= 4 l= 2 -4.7280423154335 n= 4 l= 3 -0.0901170239324 n= 5 l= 0 -1.5857125414513 n= 5 l= 1 -0.8513405596400 n= 6 l= 0 -0.1300913239151 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -6444.5148525094637 Ekin = 11217.2291327883777 EHart = 4050.3274423825778 Exc = -233.8540824717525 Eec = -25458.4979217986947 Etot = Ekin + EHart + Exc + Eec Etot = -10424.7954290994930 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -1.58572881584675 l mu 0 1 -0.13130681411425 l mu 0 2 -0.12774630556880 l mu 0 3 0.07108492747137 l mu 0 4 0.36410904403950 l mu 0 5 0.74843674191254 l mu 0 6 1.21768544106750 l mu 0 7 1.76785031600966 l mu 0 8 2.39548884614700 l mu 0 9 3.09766448320545 l mu 0 10 3.87147058963902 l mu 0 11 4.71355247659384 l mu 0 12 5.62043996099231 l mu 0 13 6.58939166265293 l mu 0 14 7.61921625266084 l mu 1 0 -0.85134811598553 l mu 1 1 -0.28188400102230 l mu 1 2 -0.06548087384246 l mu 1 3 0.15055066215832 l mu 1 4 0.46027743121755 l mu 1 5 0.85875602671249 l mu 1 6 1.34025243618422 l mu 1 7 1.90115188827306 l mu 1 8 2.53829751581276 l mu 1 9 3.24904604566469 l mu 1 10 4.03142546892435 l mu 1 11 4.88379263865209 l mu 1 12 5.80488273824903 l mu 1 13 6.79424127263210 l mu 1 14 7.85232894222423 l mu 2 0 -0.50454284808865 l mu 2 1 -0.11502387241305 l mu 2 2 0.05226100953654 l mu 2 3 0.30672336629458 l mu 2 4 0.64531040268589 l mu 2 5 1.06435148757662 l mu 2 6 1.56082489051072 l mu 2 7 2.13218336195765 l mu 2 8 2.77638836525801 l mu 2 9 3.49198887939604 l mu 2 10 4.27896699873972 l mu 2 11 5.13848110108133 l mu 2 12 6.07170226883039 l mu 2 13 7.07913953614548 l mu 2 14 8.16062983700770 l mu 3 0 -0.09011706436862 l mu 3 1 -0.05255166201722 l mu 3 2 0.08810905156718 l mu 3 3 0.31496350149986 l mu 3 4 0.62237939688519 l mu 3 5 1.01565479526359 l mu 3 6 1.49425211423580 l mu 3 7 2.05583828942172 l mu 3 8 2.69761519003992 l mu 3 9 3.41642834281293 l mu 3 10 4.20903251403883 l mu 3 11 5.07203551010737 l mu 3 12 6.00264885795268 l mu 3 13 7.00028489925270 l mu 3 14 8.06740403235921 l mu 4 0 0.05102884419837 l mu 4 1 0.23606170287616 l mu 4 2 0.50432037768341 l mu 4 3 0.85063055112461 l mu 4 4 1.27096993181033 l mu 4 5 1.76328534042187 l mu 4 6 2.32162958816469 l mu 4 7 2.94171118698355 l mu 4 8 3.62731485544751 l mu 4 9 4.38763608573352 l mu 4 10 5.22693213328271 l mu 4 11 6.14243615322831 l mu 4 12 7.13062363236976 l mu 4 13 8.19154792778295 l mu 4 14 9.32747905213840 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15