***************************************************** ***************************************************** 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 # # Se_opt.dat, Se9a_1.pao # # # Sebcc_opt.dat, Se9b_1.pao # # # Se2_opt.dat, Se9c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Se9.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Se9.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 34 max.occupied.N 4 total.electron 34.0 valence.electron 6.0 # # parameters for solving 1D-differential equations # grid.xmin -8.2 # 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 50 # 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 0.500 # 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 5 Blochl.projector.num 3 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.50 # default=largest_cutoff_vps local.origin.ratio 2.80 # 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 20 # 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 0.12 # 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 9.0 # 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 0.70 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-1801.4140192990012 (Hartree) NormRD=4844.7874693790527 SCF= 2 Eeigen=-1721.6749791549523 (Hartree) NormRD=5294.9934120490061 SCF= 3 Eeigen=-1721.8096403840989 (Hartree) NormRD=5284.4228229204546 SCF= 4 Eeigen=-1719.5216431231363 (Hartree) NormRD=1191.5562847060203 SCF= 5 Eeigen=-1571.5843989620726 (Hartree) NormRD=250.1957760180844 SCF= 6 Eeigen=-1450.1672192464221 (Hartree) NormRD= 78.5902096840807 SCF= 7 Eeigen=-1426.3348729018894 (Hartree) NormRD= 21.4816201717987 SCF= 8 Eeigen=-1421.6510344617971 (Hartree) NormRD= 5.1477426460850 SCF= 9 Eeigen=-1420.1514918787700 (Hartree) NormRD= 1.2409958841509 SCF= 10 Eeigen=-1419.5931480471174 (Hartree) NormRD= 0.2999542268593 SCF= 11 Eeigen=-1419.3655817151109 (Hartree) NormRD= 0.0727093693556 SCF= 12 Eeigen=-1419.2613118342169 (Hartree) NormRD= 0.0176749115194 SCF= 13 Eeigen=-1419.2112507870975 (Hartree) NormRD= 0.0043087195554 SCF= 14 Eeigen=-1419.1865963085702 (Hartree) NormRD= 0.0010531107979 SCF= 15 Eeigen=-1419.1743339455413 (Hartree) NormRD= 0.0002580069362 SCF= 16 Eeigen=-1419.1682065097546 (Hartree) NormRD= 0.0000633450999 SCF= 17 Eeigen=-1419.1651387262425 (Hartree) NormRD= 0.0000155818471 SCF= 18 Eeigen=-1419.1636015003658 (Hartree) NormRD= 0.0000038393559 SCF= 19 Eeigen=-1419.1628310416286 (Hartree) NormRD= 0.0000009474387 SCF= 20 Eeigen=-1419.1624449272970 (Hartree) NormRD= 0.0000002341141 SCF= 21 Eeigen=-1419.1622514868091 (Hartree) NormRD= 0.0000000579199 SCF= 22 Eeigen=-1419.1621546056740 (Hartree) NormRD= 0.0000000143450 SCF= 23 Eeigen=-1419.1621061498286 (Hartree) NormRD= 0.0000000035564 SCF= 24 Eeigen=-1419.1620819066097 (Hartree) NormRD= 0.0000000008825 SCF= 25 Eeigen=-1419.1620697909959 (Hartree) NormRD= 0.0000000002192 SCF= 26 Eeigen=-1419.1620644513987 (Hartree) NormRD= 0.0000000000681 SCF= 27 Eeigen=-1419.1620637985632 (Hartree) NormRD= 0.0000000000555 SCF= 28 Eeigen=-1419.1620637584199 (Hartree) NormRD= 0.0000000000548 SCF= 29 Eeigen=-1419.1620637523608 (Hartree) NormRD= 0.0000000000547 SCF= 30 Eeigen=-1419.1620637463063 (Hartree) NormRD= 0.0000000000546 SCF= 31 Eeigen=-1419.1620637402616 (Hartree) NormRD= 0.0000000000545 SCF= 32 Eeigen=-1419.1620637342392 (Hartree) NormRD= 0.0000000000544 SCF= 33 Eeigen=-1419.1620637282217 (Hartree) NormRD= 0.0000000000543 SCF= 34 Eeigen=-1419.1620637221886 (Hartree) NormRD= 0.0000000000542 SCF= 35 Eeigen=-1419.1620637161645 (Hartree) NormRD= 0.0000000000540 SCF= 36 Eeigen=-1419.1620637101471 (Hartree) NormRD= 0.0000000000539 SCF= 37 Eeigen=-1419.1620637041360 (Hartree) NormRD= 0.0000000000538 SCF= 38 Eeigen=-1419.1620636981363 (Hartree) NormRD= 0.0000000000537 SCF= 39 Eeigen=-1419.1620636921357 (Hartree) NormRD= 0.0000000000536 SCF= 40 Eeigen=-1419.1620636861421 (Hartree) NormRD= 0.0000000000535 SCF= 41 Eeigen=-1419.1620636801679 (Hartree) NormRD= 0.0000000000534 SCF= 42 Eeigen=-1419.1620636741945 (Hartree) NormRD= 0.0000000000533 SCF= 43 Eeigen=-1419.1620636682353 (Hartree) NormRD= 0.0000000000532 SCF= 44 Eeigen=-1419.1620636622720 (Hartree) NormRD= 0.0000000000531 SCF= 45 Eeigen=-1419.1620636563064 (Hartree) NormRD= 0.0000000000530 SCF= 46 Eeigen=-1419.1620636503530 (Hartree) NormRD= 0.0000000000529 SCF= 47 Eeigen=-1419.1620636444025 (Hartree) NormRD= 0.0000000000528 SCF= 48 Eeigen=-1419.1620636384534 (Hartree) NormRD= 0.0000000000527 SCF= 49 Eeigen=-1419.1620636325304 (Hartree) NormRD= 0.0000000000525 SCF= 50 Eeigen=-1419.1620636266089 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -459.2180228864161 n= 2 l= 0 -59.0213999073436 n= 2 l= 1 -51.9264405250850 n= 3 l= 0 -7.8397961682510 n= 3 l= 1 -5.6189154944952 n= 3 l= 2 -1.9510119287504 n= 4 l= 0 -0.6339433665956 n= 4 l= 1 -0.2383708911028 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1419.1620636266089 Ekin = 2482.6365418521532 EHart = 1036.6246708362498 Exc = -87.9958078649012 Eec = -5860.9208408873974 Etot = Ekin + EHart + Exc + Eec Etot = -2429.6554360638956 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.63394721894883 l mu 0 1 0.01668945190762 l mu 0 2 0.31106746356479 l mu 0 3 0.77340527185076 l mu 0 4 1.39018546220926 l mu 0 5 2.14720433554369 l mu 0 6 3.03269777030605 l mu 0 7 4.03360531602961 l mu 0 8 5.13745311374014 l mu 0 9 6.33965042331597 l mu 0 10 7.64971943658855 l mu 0 11 9.08412572206756 l mu 0 12 10.65239007163957 l mu 0 13 12.35416856550943 l mu 0 14 14.18517253083143 l mu 1 0 -0.23837119810761 l mu 1 1 0.09714108251078 l mu 1 2 0.42582619831721 l mu 1 3 0.91122884026078 l mu 1 4 1.54384615876297 l mu 1 5 2.31391154509194 l mu 1 6 3.21352308868697 l mu 1 7 4.23675270467429 l mu 1 8 5.38074377633621 l mu 1 9 6.64627259498948 l mu 1 10 8.03619557319319 l mu 1 11 9.55286559541082 l mu 1 12 11.19684118132325 l mu 1 13 12.96745269062379 l mu 1 14 14.86401065045314 l mu 2 0 0.10108699158970 l mu 2 1 0.31414579321365 l mu 2 2 0.68150219628676 l mu 2 3 1.19860751612499 l mu 2 4 1.85221087994105 l mu 2 5 2.63394086868867 l mu 2 6 3.54004373800665 l mu 2 7 4.57450143336171 l mu 2 8 5.74411547764107 l mu 2 9 7.05149104798103 l mu 2 10 8.49361890450515 l mu 2 11 10.06522665788279 l mu 2 12 11.76270508977194 l mu 2 13 13.58584130646970 l mu 2 14 15.53648794546479 l mu 3 0 0.24042901240968 l mu 3 1 0.55574116495877 l mu 3 2 0.97746307272398 l mu 3 3 1.51980756067703 l mu 3 4 2.18537893594017 l mu 3 5 2.97667337898382 l mu 3 6 3.89729386674178 l mu 3 7 4.95160617662590 l mu 3 8 6.14347035624028 l mu 3 9 7.47462809197244 l mu 3 10 8.94437582219473 l mu 3 11 10.55027320599050 l mu 3 12 12.28920749141214 l mu 3 13 14.15843151264182 l mu 3 14 16.15629773870025 l mu 4 0 0.37005411643576 l mu 4 1 0.77500310318210 l mu 4 2 1.29398601679641 l mu 4 3 1.93400978439544 l mu 4 4 2.70129351611411 l mu 4 5 3.59930270766286 l mu 4 6 4.63099593206795 l mu 4 7 5.79796610672435 l mu 4 8 7.10046091095157 l mu 4 9 8.53777234805824 l mu 4 10 10.10847921395500 l mu 4 11 11.81060720189615 l mu 4 12 13.64188117785415 l mu 4 13 15.60019031439850 l mu 4 14 17.68417613715496 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15