***************************************************** ***************************************************** 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 # # Os_opt7.dat, Os7a_1.pao # # # Osfcc_opt7.dat, Os7b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Os7.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Os7.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 76 max.occupied.N 6 total.electron 76.0 valence.electron 14.0 # # 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 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 6 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 2.00 # default=smallest_cutoff_vps local.origin.ratio 1.90 # 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 6.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 7.0 # 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 6000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-13533.0352860451931 (Hartree) NormRD=198698.3709974212106 SCF= 2 Eeigen=-11697.5677059403279 (Hartree) NormRD=194775.6194858275703 SCF= 3 Eeigen=-11561.6469984624000 (Hartree) NormRD=167941.9425726002082 SCF= 4 Eeigen=-11237.5244045383679 (Hartree) NormRD=63027.1100593444498 SCF= 5 Eeigen=-10804.1986377568555 (Hartree) NormRD=8666.7280223970101 SCF= 6 Eeigen=-10591.4326413719973 (Hartree) NormRD=1266.2014239977493 SCF= 7 Eeigen=-10644.2145572991813 (Hartree) NormRD=189.3732078250166 SCF= 8 Eeigen=-10606.8523027339270 (Hartree) NormRD= 28.8959156436352 SCF= 9 Eeigen=-10627.1923171605631 (Hartree) NormRD= 4.6237972396435 SCF= 10 Eeigen=-10611.2337306142217 (Hartree) NormRD= 0.7113682838102 SCF= 11 Eeigen=-10620.3965225832071 (Hartree) NormRD= 0.1310876364452 SCF= 12 Eeigen=-10613.5561157352004 (Hartree) NormRD= 0.0217414284502 SCF= 13 Eeigen=-10617.7601137728634 (Hartree) NormRD= 0.0058466279423 SCF= 14 Eeigen=-10614.7936733672486 (Hartree) NormRD= 0.0013500437162 SCF= 15 Eeigen=-10616.6560610377892 (Hartree) NormRD= 0.0004890436013 SCF= 16 Eeigen=-10615.4313130130249 (Hartree) NormRD= 0.0001696139739 SCF= 17 Eeigen=-10616.2153270202798 (Hartree) NormRD= 0.0000714697055 SCF= 18 Eeigen=-10615.7054340220948 (Hartree) NormRD= 0.0000284151624 SCF= 19 Eeigen=-10616.0339304912850 (Hartree) NormRD= 0.0000120549442 SCF= 20 Eeigen=-10615.8210899272090 (Hartree) NormRD= 0.0000049610709 SCF= 21 Eeigen=-10615.9585229390723 (Hartree) NormRD= 0.0000020892316 SCF= 22 Eeigen=-10615.8696016447739 (Hartree) NormRD= 0.0000008684727 SCF= 23 Eeigen=-10615.9270620789739 (Hartree) NormRD= 0.0000003641266 SCF= 24 Eeigen=-10615.8899030342473 (Hartree) NormRD= 0.0000001518733 SCF= 25 Eeigen=-10615.9139206931468 (Hartree) NormRD= 0.0000000635499 SCF= 26 Eeigen=-10615.8983923713968 (Hartree) NormRD= 0.0000000265441 SCF= 27 Eeigen=-10615.9084347072348 (Hartree) NormRD= 0.0000000111078 SCF= 28 Eeigen=-10615.9019371844315 (Hartree) NormRD= 0.0000000046467 SCF= 29 Eeigen=-10615.9061406278706 (Hartree) NormRD= 0.0000000019445 SCF= 30 Eeigen=-10615.9034244495069 (Hartree) NormRD= 0.0000000008120 SCF= 31 Eeigen=-10615.9051775877670 (Hartree) NormRD= 0.0000000003385 SCF= 32 Eeigen=-10615.9042583653008 (Hartree) NormRD= 0.0000000000384 SCF= 33 Eeigen=-10615.9043636139086 (Hartree) NormRD= 0.0000000000114 SCF= 34 Eeigen=-10615.9043658057708 (Hartree) NormRD= 0.0000000000110 SCF= 35 Eeigen=-10615.9043660924035 (Hartree) NormRD= 0.0000000000109 SCF= 36 Eeigen=-10615.9043664764486 (Hartree) NormRD= 0.0000000000109 SCF= 37 Eeigen=-10615.9043667612623 (Hartree) NormRD= 0.0000000000107 SCF= 38 Eeigen=-10615.9043671434938 (Hartree) NormRD= 0.0000000000108 SCF= 39 Eeigen=-10615.9043674264612 (Hartree) NormRD= 0.0000000000106 SCF= 40 Eeigen=-10615.9043678069029 (Hartree) NormRD= 0.0000000000107 SCF= 41 Eeigen=-10615.9043680880641 (Hartree) NormRD= 0.0000000000105 SCF= 42 Eeigen=-10615.9043684667195 (Hartree) NormRD= 0.0000000000106 SCF= 43 Eeigen=-10615.9043687460344 (Hartree) NormRD= 0.0000000000104 SCF= 44 Eeigen=-10615.9043691229490 (Hartree) NormRD= 0.0000000000105 SCF= 45 Eeigen=-10615.9043694004304 (Hartree) NormRD= 0.0000000000103 SCF= 46 Eeigen=-10615.9043697755551 (Hartree) NormRD= 0.0000000000103 SCF= 47 Eeigen=-10615.9043700512302 (Hartree) NormRD= 0.0000000000102 SCF= 48 Eeigen=-10615.9043704246378 (Hartree) NormRD= 0.0000000000102 SCF= 49 Eeigen=-10615.9043706985103 (Hartree) NormRD= 0.0000000000101 SCF= 50 Eeigen=-10615.9043710701862 (Hartree) NormRD= 0.0000000000101 SCF= 51 Eeigen=-10615.9043713422598 (Hartree) NormRD= 0.0000000000099 SCF= 52 Eeigen=-10615.9043717122004 (Hartree) NormRD= 0.0000000000100 SCF= 53 Eeigen=-10615.9043719824949 (Hartree) NormRD= 0.0000000000098 SCF= 54 Eeigen=-10615.9043723507602 (Hartree) NormRD= 0.0000000000099 SCF= 55 Eeigen=-10615.9043726192831 (Hartree) NormRD= 0.0000000000097 SCF= 56 Eeigen=-10615.9043729857985 (Hartree) NormRD= 0.0000000000098 SCF= 57 Eeigen=-10615.9043732525697 (Hartree) NormRD= 0.0000000000096 SCF= 58 Eeigen=-10615.9043736173971 (Hartree) NormRD= 0.0000000000097 SCF= 59 Eeigen=-10615.9043738824003 (Hartree) NormRD= 0.0000000000095 SCF= 60 Eeigen=-10615.9043742455233 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -2709.5005824454165 n= 2 l= 0 -471.7664013898396 n= 2 l= 1 -411.1115451010422 n= 3 l= 0 -109.7795632015344 n= 3 l= 1 -91.9499096245851 n= 3 l= 2 -71.9299489016691 n= 4 l= 0 -23.1532911238593 n= 4 l= 1 -17.2985111230306 n= 4 l= 2 -10.0010097372337 n= 4 l= 3 -1.8957008658489 n= 5 l= 0 -3.3401222862849 n= 5 l= 1 -1.8506409641017 n= 5 l= 2 -0.2151189460623 n= 6 l= 0 -0.2103501439059 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -10615.9043742455233 Ekin = 19321.6664758625775 EHart = 6732.7799601080851 Exc = -335.6396627854497 Eec = -42966.8370286154604 Etot = Ekin + EHart + Exc + Eec Etot = -17248.0302554302471 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.21035354930363 l mu 0 1 0.25951940530091 l mu 0 2 0.93106593248633 l mu 0 3 1.81992711749516 l mu 0 4 2.83213872636312 l mu 0 5 3.97139691646461 l mu 0 6 5.32088807840682 l mu 0 7 6.89483077616654 l mu 0 8 8.68526589598466 l mu 0 9 10.69065897794853 l mu 0 10 12.90765095759845 l mu 0 11 15.33645549842644 l mu 0 12 17.97760404326931 l mu 0 13 20.83022044890061 l mu 0 14 23.89446608299757 l mu 1 0 -1.85067488569955 l mu 1 1 -0.00405426892273 l mu 1 2 0.44621944982649 l mu 1 3 1.19179938571305 l mu 1 4 2.20669335493885 l mu 1 5 3.47217020161499 l mu 1 6 4.97417417040172 l mu 1 7 6.70046024328138 l mu 1 8 8.64007416678659 l mu 1 9 10.78457108802380 l mu 1 10 13.12971595666018 l mu 1 11 15.67622656149885 l mu 1 12 18.42818573522840 l mu 1 13 21.38986371461186 l mu 1 14 24.56336682361410 l mu 2 0 -0.21511995297210 l mu 2 1 0.25083421999149 l mu 2 2 0.80652104128985 l mu 2 3 1.63209364253384 l mu 2 4 2.70243651488026 l mu 2 5 4.00754310140786 l mu 2 6 5.53895288043013 l mu 2 7 7.29163071645511 l mu 2 8 9.26359370004052 l mu 2 9 11.45434007260673 l mu 2 10 13.86295339237306 l mu 2 11 16.48764462407440 l mu 2 12 19.32668494300797 l mu 2 13 22.37924879751430 l mu 2 14 25.64520640952225 l mu 3 0 0.36005339385308 l mu 3 1 0.82362560568257 l mu 3 2 1.47758433210211 l mu 3 3 2.34759965807617 l mu 3 4 3.45169793146916 l mu 3 5 4.80090094196693 l mu 3 6 6.39883359229178 l mu 3 7 8.23596631228263 l mu 3 8 10.29733372057212 l mu 3 9 12.57453135122040 l mu 3 10 15.06899840957008 l mu 3 11 17.78376454876729 l mu 3 12 20.71684060587909 l mu 3 13 23.86457465615265 l mu 3 14 27.22636796478729 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15